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.gitattributes CHANGED
@@ -53,3 +53,5 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
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  *.jpg filter=lfs diff=lfs merge=lfs -text
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  *.jpeg filter=lfs diff=lfs merge=lfs -text
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  *.webp filter=lfs diff=lfs merge=lfs -text
 
 
 
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  *.jpg filter=lfs diff=lfs merge=lfs -text
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  *.jpeg filter=lfs diff=lfs merge=lfs -text
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  *.webp filter=lfs diff=lfs merge=lfs -text
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+ qm9/qm9_train.csv filter=lfs diff=lfs merge=lfs -text
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+ qm9/qm9.csv filter=lfs diff=lfs merge=lfs -text
README.md ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ ---
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+ license: apache-2.0
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+ tags:
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+ - biology
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+ - chemistry
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+ configs:
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+ - config_name: bace
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+ data_files:
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+ - split: train
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+ path: bace/train.csv
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+ - split: test
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+ path: bace/test.csv
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+ - split: val
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+ path: bace/valid.csv
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+ - config_name: bbbp
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+ data_files:
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+ - split: train
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+ path: bbbp/train.csv
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+ - split: test
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+ path: bbbp/test.csv
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+ - split: val
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+ path: bbbp/valid.csv
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+ - config_name: clintox
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+ data_files:
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+ - split: train
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+ path: clintox/train.csv
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+ - split: test
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+ path: clintox/test.csv
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+ - split: val
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+ path: clintox/valid.csv
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+ - config_name: esol
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+ data_files:
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+ - split: train
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+ path: esol/train.csv
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+ - split: test
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+ path: esol/test.csv
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+ - split: val
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+ path: esol/valid.csv
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+ - config_name: freesolv
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+ data_files:
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+ - split: train
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+ path: freesolv/train.csv
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+ - split: test
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+ path: freesolv/test.csv
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+ - split: val
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+ path: freesolv/valid.csv
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+ - config_name: hiv
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+ data_files:
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+ - split: train
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+ path: hiv/train.csv
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+ - split: test
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+ path: hiv/test.csv
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+ - split: val
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+ path: hiv/valid.csv
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+ - config_name: lipo
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+ data_files:
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+ - split: train
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+ path: lipo/train.csv
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+ - split: test
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+ path: lipo/test.csv
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+ - split: val
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+ path: lipo/valid.csv
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+ - config_name: qm9
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+ data_files:
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+ - split: train
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+ path: qm9/train.csv
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+ - split: test
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+ path: qm9/test.csv
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+ - split: val
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+ path: qm9/valid.csv
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+ - config_name: sider
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+ data_files:
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+ - split: train
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+ path: sider/train.csv
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+ - split: test
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+ path: sider/test.csv
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+ - split: val
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+ path: sider/valid.csv
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+ - config_name: tox21
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+ data_files:
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+ - split: train
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+ path: tox21/train.csv
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+ - split: test
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+ path: tox21/test.csv
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+ - split: val
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+ path: tox21/valid.csv
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+ ---
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+
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+ # MoleculeNet Benchmark ([website](https://moleculenet.org/))
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+
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+ MoleculeNet is a benchmark specially designed for testing machine learning methods of molecular properties. As we aim to facilitate the development of molecular machine learning method, this work curates a number of dataset collections, creates a suite of software that implements many known featurizations and previously proposed algorithms. All methods and datasets are integrated as parts of the open source DeepChem package(MIT license).
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+
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+ MoleculeNet is built upon multiple public databases. The full collection currently includes over 700,000 compounds tested on a range of different properties. We test the performances of various machine learning models with different featurizations on the datasets(detailed descriptions here), with all results reported in AUC-ROC, AUC-PRC, RMSE and MAE scores.
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+
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+ For users, please cite:
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+ Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg, Joseph Gomes, Caleb Geniesse, Aneesh S. Pappu, Karl Leswing, Vijay Pande, MoleculeNet: A Benchmark for Molecular Machine Learning, arXiv preprint, arXiv: 1703.00564, 2017.
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+
bace/test.csv ADDED
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bace/train.csv ADDED
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bace/valid.csv ADDED
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bbbp/test.csv ADDED
@@ -0,0 +1,195 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ num,name,p_np,smiles
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+ 394,Mono-hydroxylated-L-663581,0,c12c(C(N(Cc3n1cnc3c1noc(n1)C(O)(C)C)C)=O)c(ccc2)Cl
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+ 427,Triamterene,0,Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1
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+ 442,cetirizine,0,OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3
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102
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103
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104
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105
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106
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107
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108
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109
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110
+ 936,theodrenaline,0,CN1C(=O)N(C)c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2C1=O
111
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112
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113
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114
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115
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116
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117
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118
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119
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120
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121
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122
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123
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124
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125
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126
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127
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128
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129
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130
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131
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132
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133
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134
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135
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136
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137
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138
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139
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140
+ 1291,halopredone(halopredone-acetate),1,[C@]34([C@H]([C@H]2C([C@@]1(C(=CC(C(=C1)Br)=O)[C@@H](C2)F)C)([C@H](C3)O)F)CCC4(C(=O)CO)O)C
141
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142
+ 1334,lofepramine,1,[H+].C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(CC(=O)C4=CC=C(Cl)C=C4)C.[Cl-]
143
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144
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145
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146
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147
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148
+ 1408,nefazodone,1,[H+].C4=C(N3CCN(CCCN1N=C(N(C1=O)CCOC2=CC=CC=C2)CC)CC3)C=CC=C4Cl.[Cl-]
149
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150
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151
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152
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153
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154
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155
+ 1519,quinagolide,1,C1=CC=C(C2=C1CC3C(C2)CC(N[S](N(CC)CC)(=O)=O)CN3CCC)O
156
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157
+ 1542,roxoperone,1,C1=CC(=CC=C1C(CCCN3CCC2(C(N(C)C(C2)=O)=O)CC3)=O)F
158
+ 1548,saripidem,1,C3=C(C1=C([N]2C(=N1)C=CC=C2)CN(C(CCC)=O)C)C=CC(=C3)Cl
159
+ 1555,sibutramine,1,C1=CC(=CC=C1C2(C(CC(C)C)N(C)C)CCC2)Cl
160
+ 1580,taltrimide,1,C1=CC=CC2=C1C(N(CC[S](NC(C)C)(=O)=O)C2=O)=O
161
+ 1603,thiazesim(tiazesim),1,C1=CC=CC2=C1N(C(CC(S2)C3=CC=CC=C3)=O)CCN(C)C
162
+ 1604,thiopropazate,1,C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(C)=O)CC4
163
+ 1609,tienocarbine,1,C1=C4C(=C2C(=C1)SC=C2C)C3=C(CCN(C3)C)[NH]4
164
+ 1621,tisocromide,1,C1=C(OC)C(=CC2=C1[S](OC(C2)C(NC(CC(N(C)C)(C)C)C)=O)(=O)=O)OC
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+ 1627,toloxychlorinol,1,C1=CC=CC(=C1OCC(COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O)C
166
+ 1689,amedalin,1,CNCCCC2(C)C(=O)N(c1ccccc1)c3ccccc23
167
+ 1691,amiflamine,1,[C@@H](O)([C@@H](O)C(=O)O)C(=O)O.[C@@H](N)(CC1=CC=C(N(C)C)C=C1C)C
168
+ 1699,asimadoline,1,[C@H](N(C(C(C1=CC=CC=C1)C2=CC=CC=C2)=O)C)(C3=CC=CC=C3)CN4CC[C@@H](C4)O
169
+ 1704,befuraline,1,C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)OC4=C3C=CC=C4
170
+ 1705,beloxepin,1,[C@@H]24[C@@](C1=CC=CC=C1OC3=C(C=CC=C23)C)(CCN(C4)C)O
171
+ 1736,carpipramine,1,C1=CC=CC4=C1N(CCCN3CCC(N2CCCCC2)(CC3)C(N)=O)C5=C(CC4)C=CC=C5
172
+ 1751,cinfenine,1,C1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C\C=C\C3=CC=CC=C3)C
173
+ 1757,citalopram,1,C1=CC(=CC3=C1C(C2=CC=C(F)C=C2)(OC3)CCCN(C)C)C#N
174
+ 1768,clovoxamine,1,C1=C(C(=N/OCCN)/CCCCOC)C=CC(=C1)Cl
175
+ 1777,dabelotine,1,C1=CC=C3C(=C1OCC2CNCCO2)N(CCC3)C
176
+ 1787,delorazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(N2)=O)C3=CC=CC=C3Cl
177
+ 1788,demexiptiline,1,C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=NOCCNC
178
+ 1789,denzimol,1,C1=CC(=CC=C1C(C[N]2C=CN=C2)O)CCC3=CC=CC=C3
179
+ 1794,dextromoramide(levomoramideandracemoramide),1,C4=C(C(C(=O)N1CCCC1)(C2=CC=CC=C2)C(CN3CCOCC3)C)C=CC=C4
180
+ 1796,dezinamide,1,C1=C(C=CC=C1OC2CN(C(N)=O)C2)C(F)(F)F
181
+ 1800,dicarbine,1,C1=C(C)C=CC3=C1C2C(CCN(C2)C)N3
182
+ 1806,difluprednate,1,[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CCC)=O
183
+ 1831,fezolamine,1,C1=C(C(=N[N]1CCCN(C)C)C2=CC=CC=C2)C3=CC=CC=C3
184
+ 1889,loreclezole,1,C1=CC(=CC(=C1\C(=C\[N]2C=NC=N2)Cl)Cl)Cl
185
+ 1897,mephobarbital(methylphenobarbital),1,C2=C(C1(C(N(C(NC1=O)=O)C)=O)CC)C=CC=C2
186
+ 1899,meprednisone,1,[C@H]12[C@@]([C@](C(CO)=O)(O)[C@H](C1)C)(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C
187
+ 1912,methylprednisolone-acetate,1,[C@H]24[C@H]1[C@@]([C@](C(COC(CCC(O)=O)=O)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C
188
+ 1933,nicodicodine,1,C1=CC(=C3C2=C1CC6C4C2(C(O3)C(CC4)OC(C5=CN=CC=C5)=O)CCN6C)OC
189
+ 1941,oxanamide,1,O1CCCCC1C(=O)N
190
+ 1945,oxypertine,1,C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC
191
+ 1981,prosulpride,1,C1=C([S](N)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CCC)=O)OC
192
+ 2000,setoperone,1,C4=C(C(C3CCN(CCC1=C(N=C2N(C1=O)CCS2)C)CC3)=O)C=CC(=C4)F
193
+ 2015,ticabesone(ticabesone-propionate),1,[C@]14([C@](OC(=O)CC)([C@@H](CC1C3[C@@](F)(C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)[C@@H](O)C4)C)C(SC)=O)C
194
+ 2030,trifluomeprazine,1,C1=CC=C2C(=C1)SC3=C(N2CC(C)CN(C)C)C=C(C=C3)C(F)(F)F
195
+ 2033,tropapride,1,[C@H]13N([C@H](CC(C1)NC(C2=CC=CC(=C2OC)OC)=O)CC3)CC4=CC=CC=C4
bbbp/train.csv ADDED
The diff for this file is too large to render. See raw diff
 
bbbp/valid.csv ADDED
@@ -0,0 +1,206 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ num,name,p_np,smiles
2
+ 5,cloxacillin,1,Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O
3
+ 29,Org12692,1,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1
4
+ 33,compound 40,1,c1ccc(C(NCCCOc2cc(CN3CCCCC3)ccc2)=O)cc1
5
+ 38,prochlorperazine,1,CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
6
+ 45,dextropropoxyphene,1,CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2
7
+ 55,Bacitracin,1,c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O
8
+ 78,cefuroxime,1,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3
9
+ 111,oxazepam,1,OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
10
+ 148,Oxacillin,0,Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O
11
+ 151,chloramphenicol,0,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O
12
+ 154,Chlortetracycline,0,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O
13
+ 164,pipamperone,1,NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3
14
+ 169,procyclidine,1,OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3
15
+ 170,promazine,1,CN(C)CCCN1c2ccccc2Sc3ccccc13
16
+ 172,Plicamycin,1,CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O
17
+ 188,Domperidone,0,Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1
18
+ 189,promethazine-HCl,1,CC(CN1c2ccccc2Sc3ccccc13)N(C)C
19
+ 203,Bethanechol,0,[Cl-].CC(C[N+](C)(C)C)OC(N)=O
20
+ 204,Bretyliumtosilate,0,CC[N+](C)(C)Cc1ccccc1Br.Cc2ccc(cc2)[S]([O-])(=O)=O
21
+ 243,trifluperidol,1,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F
22
+ 245,trifluroperazine,1,CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
23
+ 274,Itraconazole,0,CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4
24
+ 293,Metronidazole,1,Cc1ncc(n1CCO)[N+]([O-])=O
25
+ 294,Mifepristone,0,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C
26
+ 371,Streptozotocin,0,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
27
+ 398,scopolamine,0,CN1[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4
28
+ 408,4-hydroxymidazolam,1,Cc1ncc2C(O)N=C(c3ccccc3F)c4cc(Cl)ccc4n12
29
+ 413,Bromperidol,1,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3
30
+ 429,valinomycin,0,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)C(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
31
+ 445,cp107,0,c1cn(CCCCO)c(CC)c(O)c1=O
32
+ 447,zidovudine,0,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
33
+ 471,difloxacin,0,CN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)c4ccc(F)cc4
34
+ 482,Hexobarbital,1,CN1C(=O)NC(=O)C(C)(C1=O)C2=CCCCC2
35
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36
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+ 1724,bromperidol-decanoate,1,C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Br
167
+ 1735,carfentanil,1,C1=CC=CC=C1N(C3(CCN(CCC2=CC=CC=C2)CC3)C(OC)=O)C(CC)=O
168
+ 1748,ciclopramine,1,C4=C2C1=C(CCC3=C(N1CCC2NC)C=CC=C3)C=C4
169
+ 1755,cintriamide(cintramide),1,C1=C(C(=C(C=C1\C=C\C(N)=O)OC)OC)OC
170
+ 1764,clofexamide,1,C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl
171
+ 1766,clopipazan,1,CN1CCC(CC1)=C3c2ccccc2Oc4ccc(Cl)cc34
172
+ 1772,cropropamide,1,C(C(N(C(\C=C\C)=O)CCC)C(N(C)C)=O)C
173
+ 1773,cyamemazine,1,C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C
174
+ 1802,diclofensine,1,C1=CC(=CC3=C1C(C2=CC(=C(Cl)C=C2)Cl)CN(C)C3)OC
175
+ 1807,dimemorfan,1,[C@]134[C@@H]([C@H](CC2=C1C=C(C)C=C2)N(C)CC3)CCCC4
176
+ 1809,dimesone,1,[C@]23([C@H]([C@H]1[C@]([C@](C(CO)=O)(C)[C@@H](C1)C)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)F
177
+ 1814,doxefazepam,1,C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCO)=O)C3=CC=CC=C3F
178
+ 1827,etrabamine,1,C2=NC1=C(CC(NC)CC1)S2
179
+ 1838,flumethasone21pivalate(flumetasone-pivalate),1,[C@]12(F)[C@H](CC4([C@H](C1C[C@@H](C3=CC(=O)C=CC23C)F)C[C@H]([C@]4(O)C(=O)COC(=O)C(C)(C)C)C)C)O
180
+ 1839,flunisolide,1,[C@]14(C([C@H]3[C@H]([C@@H](O)C1)C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)C[C@H]5OC(O[C@@]45C(=O)CO)(C)C)C.[C@]69(C([C@H]8[C@H]([C@@H](O)C6)C7(C(=CC(=O)C=C7)[C@@H](F)C8)C)C[C@H]%10OC(O[C@@]9%10C(=O)CO)(C)C)C.O
181
+ 1841,fluocinolone,1,[C@H]2(C1=CC(=O)C=C[C@@]1([C@@]4([C@@H](C2)[C@@H]3C[C@@H](O)[C@]([C@@]3(C)C[C@@H]4O)(O)C(=O)CO)F)C)F
182
+ 1851,fluradoline,1,C1=C(F)C=CC3=C1C=C(SCCNC)C2=CC=CC=C2O3
183
+ 1853,fluspiperone,1,C1=CC(=CC=C1N2C4(C(NC2)=O)CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4)F
184
+ 1854,flutoprazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(N2CC3CC3)=O)C4=CC=CC=C4F
185
+ 1871,iminophenimide,1,C2=C(C1(C(NC(=O)CN1)=O)CC)C=CC=C2
186
+ 1877,isoprednidene,1,[C@@]4(O)(C3(C(C2C(C1(C(=CC(=O)CC1)C=C2)C)C(O)C3)CC4=C)C)C(=O)CO
187
+ 1881,levodopa,1,[C@H](CC1=CC(=C(C=C1)O)O)(C(O)=O)N
188
+ 1886,lobeline,1,C3=C(C(CC2N(C(CC(C1=CC=CC=C1)=O)CCC2)C)O)C=CC=C3
189
+ 1890,losindole,1,[C@@H]1([C@H]3[C@@H](CC2=C1C=C(Cl)C=C2)CN(C3)C)C4=CC=CC=C4
190
+ 1907,methastyridone,1,C1=CC=CC=C1/C=C/C2C(NC(O2)(C)C)=O
191
+ 1926,napitane,1,C5CC(CN1CCC(C1)c2ccccc2)c4ccc3OCOc3c4C5
192
+ 1928,nealbarbital,1,C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)(C)C
193
+ 1942,oxazolam,1,[C@@]12(C3=C(NC(CN1C[C@H](O2)C)=O)C=CC(=C3)Cl)C4=CC=CC=C4
194
+ 1943,oxilorphan,1,[C@]235[C@]([C@H](N(CC1CC1)CC2)CC4=C3C=C(O)C=C4)(CCCC5)O
195
+ 1950,parapropamol,1,C1=C(NC(CC)=O)C=CC(=C1)O
196
+ 1976,prideperone,1,C1=C(C(=CC=C1C#N)OC)C(NCCN3CCC(C(C2=CC=C(F)C=C2)=O)CC3)=O
197
+ 1978,profexalone,1,C1=CC=CC=C1C2CN(C(NCCC)=O)C(O2)=O
198
+ 1983,pyrithyldione,1,C(C1(C(C=CNC1=O)=O)CC)C
199
+ 1987,razobazam,1,C3=C(N2C1=C([NH]N=C1N(C(=O)CC2=O)C)C)C=CC=C3
200
+ 1989,remoxipride,1,[C@H]2(CNC(C1=C(C=CC(=C1OC)Br)OC)=O)N(CCC2)CC
201
+ 1996,ropizine,1,C4=C(C(N2CCN(\N=C\C1=NC(=CC=C1)C)CC2)C3=CC=CC=C3)C=CC=C4
202
+ 2024,trepipam(trimopam),1,[C@H]2(C1=CC(=C(OC)C=C1CCN(C2)C)OC)C3=CC=CC=C3
203
+ 2026,triamcinolone-diacetate,1,[C@]34([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)OC(C)=O)C
204
+ 2028,triclacetamol,1,C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O
205
+ 2029,triflubazam,1,C1=C(C(F)(F)F)C=CC3=C1N(C2=CC=CC=C2)C(CC(N3C)=O)=O
206
+ 2041,vinylbital,1,C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC
clintox/test.csv ADDED
@@ -0,0 +1,144 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ smiles,FDA_APPROVED,CT_TOX
2
+ C#CC1(CCCCC1)OC(=O)N,1,0
3
+ c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N,1,0
4
+ C1[C@@H]([C@H]([C@@H]([C@H]([NH+]1CCO)CO)O)O)O,1,0
5
+ C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O,1,0
6
+ C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O,1,0
7
+ c1c(c(=O)[nH]c(=O)[nH]1)N(CCCl)CCCl,1,0
8
+ c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)C(F)(F)F,1,0
9
+ c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)F,1,0
10
+ C1C[NH+]=C(N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C/NC(=O)N)/C(=O)N2)CNC(=O)C[C@H](CCC[NH3+])[NH3+])CO)[NH3+])N,1,0
11
+ c1c[nH+]ccc1N,1,0
12
+ c1cc(c(c(c1)Cl)CC(=O)[NH+]=C(N)N)Cl,1,0
13
+ c1cc(c(c2c1[NH+]=C3NC(=O)CN3C2)Cl)Cl,1,0
14
+ c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl,1,0
15
+ c1cc(ccc1[C@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)[C-](Cl)Cl)O)[N+](=O)[O-],1,0
16
+ c1cc(ccc1C(CC(=O)[O-])C[NH3+])Cl,1,0
17
+ C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O,0,1
18
+ C1CC2(C1)C(=O)O[Pt]OC2=O,1,0
19
+ c1cc2c(cc1)C(=O)C(=C(C2=O)[C@H]3CC[C@@H](CC3)c4ccc(cc4)Cl)[O-],1,0
20
+ c1ccc(cc1)C(CC[NH+]2CCCC2)(C3CCCCC3)O,1,0
21
+ c1ccc(cc1)C2(CC[NH+](CC2)CCC(C#N)(c3ccccc3)c4ccccc4)C(=O)[O-],1,0
22
+ c1ccc(cc1)C2=NCc3nncn3-c4c2cc(cc4)Cl,1,0
23
+ c1ccc(cc1)CC2=[NH+]CCN2,1,0
24
+ c1ccc(cc1)CC2C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)[NH3+])C(=O)N4CCCC4C(=O)NC(CCC[NH+]=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,1,0
25
+ c1ccc(cc1)CCNN,1,0
26
+ c1ccc(cc1)OC(=O)c2ccc(cc2O)N,1,0
27
+ c1ccc2c(c1)[NH+]=C(c3cc(ccc3O2)Cl)N4CC[NH2+]CC4,1,0
28
+ c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)[O-])[O-],1,0
29
+ C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4,0,1
30
+ c1ccc2c(c1)C(=O)NC2(c3ccc(c(c3)S(=O)(=O)N)Cl)O,1,0
31
+ c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O,1,0
32
+ c1ccc2c(c1)C3=[NH+]CCN3C2(c4ccc(cc4)Cl)O,1,0
33
+ c1ccnc(c1)[C@H](c2ccc(cc2)Cl)OC3CC[NH+](CC3)CCCC(=O)[O-],1,0
34
+ c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N,1,0
35
+ c1nc(nc(=O)n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N,1,0
36
+ c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)Cl)N,1,0
37
+ C[C@@](c1ccccc1)(c2ccc(cc2)Cl)OCC[C@H]3CCC[NH+]3C,1,0
38
+ C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@H]5C[NH+]([C@@H]6Cc7c[nH]c8c7c(ccc8)C6=C5)C,1,0
39
+ C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)[O-])OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)[NH3+])O,1,0
40
+ C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,1,0
41
+ C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)[NH+](C)C,1,0
42
+ C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)F)C,1,0
43
+ C[C@@H]1CCC2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,1,0
44
+ C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C,1,1
45
+ C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC[C@@H]2O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)O,1,0
46
+ C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O,1,0
47
+ C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-])OC(=O)N(CCCl)CCCl,1,0
48
+ C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O,1,0
49
+ C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC,1,0
50
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=Cc5c(cno5)C[C@]34C,1,0
51
+ C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCC[NH3+])Cc2c[nH]c3c2cccc3)Cc4ccc(cc4)O)NC(=O)[C@@H](Cc5ccc6ccccc6c5)[NH3+])O,1,0
52
+ C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)[C@H](C)O,1,0
53
+ C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH2+]C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(cc2)NC(=O)N)NC(=O)[C@H](Cc3ccc(cc3)NC(=O)[C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc5cccnc5)NC(=O)[C@@H](Cc6ccc(cc6)Cl)NC(=O)[C@@H](Cc7ccc8ccccc8c7)NC(=O)C,1,0
54
+ C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H]([NH+](CCO2)Cc3[nH]c(=O)[nH]n3)c4ccc(cc4)F,1,0
55
+ C[N+](C)(C)CCOC(=O)N,1,0
56
+ C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C,1,0
57
+ C[N+]12CCC(CC1)C(C2)OC(=O)C(c3ccccc3)(c4ccccc4)O,1,0
58
+ C[n+]1cccc(c1)OC(=O)N(C)C,1,0
59
+ C[NH+](C)CCCN1c2ccccc2Sc3c1cccc3,1,0
60
+ C[NH+](C)CCN(Cc1ccc(cc1)OC)c2ccccn2,1,0
61
+ C[NH+](C)CCOc1ccc(cc1)CNC(=O)c2cc(c(c(c2)OC)OC)OC,1,0
62
+ C[NH+]1[C@@H]2CC[C@@H]1CC(C2)OC(c3ccccc3)c4ccccc4,1,0
63
+ C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](CC[C@H]3[C@H]1C5)O)OC,1,0
64
+ C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O,1,0
65
+ C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)OC,1,0
66
+ C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5)O,1,0
67
+ C[NH+]1CCC(=C2c3ccccc3CCc4c2nccc4)CC1,1,0
68
+ C[NH+]1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)Nc4ccc(cc4F)Br,1,0
69
+ C[NH+]1CCCC(C1)CC2c3ccccc3Sc4c2cccc4,1,0
70
+ C[NH2+][C@@H]1CCc2c(c3cc(ccc3[nH]2)C(=O)N)C1,1,0
71
+ C[NH2+]CCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F,1,0
72
+ CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)[O-])Cc2ccccc2)C,1,0
73
+ CC(C)(C)[NH2+]C[C@@H](c1ccc(c(c1)CO)O)O,1,0
74
+ CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C,1,1
75
+ CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O,1,0
76
+ CC(C)[C@@H](C(=O)OCC(CO)OCn1cnc2c1[nH]c(nc2=O)N)[NH3+],1,0
77
+ CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3c1cccc3)C(C)C,1,0
78
+ CC(C)C(=O)Oc1ccc(cc1[C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)CO,1,0
79
+ CC(C)c1c(c(c(c(n1)C(C)C)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c2ccc(cc2)F)COC,1,0
80
+ CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O,1,0
81
+ CC(C)Cc1ccc(cc1)C(C)C(=O)[O-],1,0
82
+ CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N,1,0
83
+ CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])[NH3+])[NH2+]C,1,0
84
+ CC(=O)CCCCn1c(=O)c2c(ncn2C)n(c1=O)C,1,0
85
+ CC(=O)Oc1cc2c(s1)CC[NH+](C2)C(c3ccccc3F)C(=O)C4CC4,1,0
86
+ CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/c3ccco3)COC(=O)N,1,0
87
+ CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O,1,0
88
+ CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H]([NH2+]C3(C)C)c4ccccc4)C(=O)[O-])C,1,0
89
+ CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)[NH3+])C(=O)[O-])C,1,0
90
+ CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccsc3)C(=O)[O-])C(=O)[O-])C,1,0
91
+ CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)[O-])C,1,0
92
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93
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94
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95
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96
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97
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98
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99
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100
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101
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102
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103
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104
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105
+ Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F,1,0
106
+ Cc1cccn2c1ncc(c2=O)c3[n-]nnn3,1,0
107
+ Cc1ccsc1C(=CCC[NH+]2CCC[C@H](C2)C(=O)[O-])c3c(ccs3)C,1,0
108
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109
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110
+ CC[C@@H](CO)NC(=O)[C@H]1C[NH+]([C@@H]2Cc3cn(c4c3c(ccc4)C2=C1)C)C,1,0
111
+ CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)OC(=O)CC)(C)O)C)C)O)(C)O,1,0
112
+ CC[C@H]1[C@H](COC1=O)Cc2cncn2C,1,0
113
+ CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,1,1
114
+ CC[N+](CC)(CC)CCOc1cccc(c1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC,1,0
115
+ CC[NH+](CC)CCNC(=O)c1ccc(cc1)N,1,0
116
+ CCC(=O)N(c1ccccc1)C2(CC[NH+](CC2)CCC(=O)OC)C(=O)OC,1,0
117
+ CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)OC(=O)OCC,1,0
118
+ CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,0,1
119
+ CCC[NH+]1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4c3c2ccc4)CSC,1,0
120
+ CCCCC(CC)COC(=O)/C=C/c1ccc(cc1)OC,1,0
121
+ CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO,1,0
122
+ CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,1,0
123
+ CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C.C([C@@H](C(=O)O)O)C(=O)O,0,1
124
+ CCN1CC(C(C1=O)(c2ccccc2)c3ccccc3)CC[NH+]4CCOCC4,1,0
125
+ CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CC[NH2+]C(C3)C)F)C(=O)[O-],1,0
126
+ CCn1cc(c(=O)c2c1cc(c(c2)F)N3CC[NH2+]CC3)C(=O)[O-],1,0
127
+ CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-],1,0
128
+ CCOC(=O)[C@](C)(Cc1ccc(c(c1)O)O)[NH3+],1,0
129
+ CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl,1,0
130
+ CN(C)c1cccc2c1ccc(c2)S(=O)(=O)[O-],1,0
131
+ CN(CC(CO)O)C(=O)c1c(c(c(c(c1I)NC(=O)COC)I)C(=O)NCC(CO)O)I,1,0
132
+ CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],1,0
133
+ CN/C(=C\[N+](=O)[O-])/[NH2+]CCSCc1csc(n1)C[NH+](C)C,1,0
134
+ CN1C(=O)N2C=NC(=C2N=N1)C(=O)N,1,1
135
+ CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-],1,0
136
+ COC(=O)CCC(=O)C[NH3+],1,0
137
+ COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3ccccc3,1,0
138
+ COc1c2c(cc(c1N3C[C@@H]4CCC[NH2+][C@@H]4C3)F)c(=O)c(cn2C5CC5)C(=O)[O-],1,0
139
+ COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@@H]5[C@@H]2C(=O)OC5)O)OCO4,1,0
140
+ COc1ccc(cc1)O,1,0
141
+ COc1ccc2c(c1)[nH]c3c2CC[NH+]4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)/C=C/c6cc(c(c(c6)OC)OC)OC,1,0
142
+ COc1ccc2c(c1)[nH]c3c2CC[NH+]4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC,1,0
143
+ COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)O,1,0
144
+ N(=O)[O-],1,0
clintox/train.csv ADDED
@@ -0,0 +1,1186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ smiles,FDA_APPROVED,CT_TOX
2
+ [C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1Cl)Cl)Cl)Cl)Cl)Cl,1,0
3
+ [H]/[NH+]=C(/C1=CC(=O)/C(=C\C=c2ccc(=C([NH3+])N)cc2)/C=C1)\N,1,0
4
+ [H]/[NH+]=C(\N)/c1ccc(cc1)OCCCCCOc2ccc(cc2)/C(=[NH+]/[H])/N,1,0
5
+ [N+](=O)([O-])[O-],1,0
6
+ [NH4][Pt]([NH4])(Cl)Cl,1,0
7
+ [O-][99Tc](=O)(=O)=O,1,0
8
+ [O-]P(=O)([O-])F,1,0
9
+ [O-]S(=O)(=O)[O-],1,0
10
+ [O-]S(=O)(=S)[O-],1,0
11
+ B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O,0,1
12
+ B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O,0,1
13
+ C#CC[NH2+][C@@H]1CCc2c1cccc2,1,0
14
+ C#CCC(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],1,0
15
+ C#N,1,0
16
+ C(#N)[Fe-2](C#N)(C#N)(C#N)(C#N)N=O,1,0
17
+ C([C@@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O,1,0
18
+ C([C@@H](C(=O)[O-])[NH3+])S,1,0
19
+ C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O,1,0
20
+ C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)COS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O,1,0
21
+ C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O,1,0
22
+ C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O,1,0
23
+ C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O,1,0
24
+ C([C@H]([C@@H]([C@H](C=O)O)O)O)O,1,0
25
+ C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,1,0
26
+ C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O,1,0
27
+ C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O,1,0
28
+ C(=[NH2+])(N)N,1,0
29
+ C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,1,0
30
+ C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,1,0
31
+ C(C(C(=O)[O-])O)(C(=O)[O-])O,1,0
32
+ C(C(C(=O)[O-])S)(C(=O)[O-])S,1,0
33
+ C(C(Cl)(Cl)Cl)OP(=O)([O-])[O-],1,0
34
+ C(C(CO)(CO)[NH3+])O,1,0
35
+ C(C(CO)O)O,1,0
36
+ C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-],1,0
37
+ C(C(CS)S)O,1,0
38
+ C(C(F)(F)F)(C(F)(F)F)(F)F,1,0
39
+ C(C(F)(F)F)(Cl)Br,1,0
40
+ C(C(F)(F)F)(OC(F)F)Cl,1,0
41
+ C(C(F)(F)F)(OC(F)F)F,1,0
42
+ C(=C(F)F)(F)F,1,0
43
+ C(C(=O)[O-])[NH3+],1,0
44
+ C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O,1,0
45
+ C(C(OC(F)F)(F)F)(F)Cl,1,0
46
+ C(=C/C(=O)[O-])\C(=O)[O-],1,0
47
+ C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)N,1,0
48
+ C(C[NH2+]CCNCC[NH2+]CCN)N,1,0
49
+ C(C[NH3+])C(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],1,0
50
+ C(C[NH3+])C[NH2+]CCSP(=O)([O-])[O-],1,0
51
+ C(CC(C(F)F)(C(=O)[O-])[NH3+])C[NH3+],1,0
52
+ C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])C[NH3+],1,0
53
+ C(CC(=O)[O-])C(=O)[O-],1,0
54
+ C(CC(=O)[O-])C(=O)C[NH3+],1,0
55
+ C(CC(=O)[O-])CO,1,0
56
+ C(CC(=O)N)[C@@H](C(=O)[O-])[NH3+],1,0
57
+ C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+],1,0
58
+ C(CCC(=O)[O-])CC[NH3+],1,0
59
+ C(CCCC(=O)[O-])CCCC(=O)[O-],1,0
60
+ C(CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],1,0
61
+ C(CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],1,0
62
+ C(CNCC[NH2+]CCN)[NH3+],1,0
63
+ C(CO)N(c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO,1,0
64
+ C(CS(=O)(=O)[O-])S,1,0
65
+ C(CS)[NH3+],1,0
66
+ C(=O)([O-])[O-],1,0
67
+ C(=O)([O-])P(=O)([O-])[O-],1,0
68
+ C(=O)(N)N,1,0
69
+ C(=O)(N)NO,1,0
70
+ C/[NH+]=C\1/CN(C(=c2cc(ccc2=N1)Cl)c3ccccc3)[O-],1,0
71
+ C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)[NH3+])SC1)C(=O)[O-],1,0
72
+ C/C=C\1/C(=O)N[C@H](C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C,1,0
73
+ C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O,1,0
74
+ C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)C[NH3+])O)[NH3+])[NH3+],1,0
75
+ C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CC[NH3+])O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)O)[NH3+],1,0
76
+ C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)CO)O,0,1
77
+ C1[C@@H](CC[C@H](C1)C(=O)[O-])C[NH3+],1,0
78
+ C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)[NH3+],1,0
79
+ C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+],1,0
80
+ C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+],1,0
81
+ C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-],1,0
82
+ C1[C@H](C(=O)NO1)[NH3+],1,0
83
+ C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)[O-])NC(=O)N2,1,0
84
+ c1[nH]c(=O)c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO,1,0
85
+ c1[nH]c2c(n1)[nH]c(nc2=S)N,1,0
86
+ c1[nH]c2c(n1)[nH]cnc2=S,1,0
87
+ c1c([n+](c(nc1N2CCCCC2)N)[O-])N,1,0
88
+ c1c([nH]cn1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)N3,1,0
89
+ c1c([nH]cn1)CC[NH3+],1,0
90
+ c1c(c([nH]c(=O)n1)N)F,1,0
91
+ c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl,1,0
92
+ c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c2I)C(=O)[O-])I)I)I)C(=O)[O-])I,1,0
93
+ c1c(c(c(c(c1I)NC(=O)CCOCCOCCOCCOCCC(=O)Nc2c(cc(c(c2I)C(=O)[O-])I)I)I)C(=O)[O-])I,1,0
94
+ c1c(c(cc(c1Cl)Cl)Cl)OCC#CI,1,0
95
+ c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)[NH3+],1,0
96
+ c1c(c(nc(=O)n1[C@@H]2CS[C@@H](O2)CO)N)F,1,0
97
+ c1c(c(=O)[nH]c(=O)[nH]1)F,1,0
98
+ c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I,1,0
99
+ C1=C(C(=O)NC(=O)N1)F,0,1
100
+ c1c(cc(c(c1Cl)NC2=[NH+]CCN2)Cl)N,1,0
101
+ c1c(cc(c(c1I)Oc2cc(c(c(c2)I)[O-])I)I)C[C@@H](C(=O)[O-])[NH3+],1,0
102
+ c1c(cc(c(c1I)Oc2cc(c(c(c2)I)[O-])I)I)C[C@H](C(=O)[O-])[NH3+],1,0
103
+ c1c(cc(c(c1NC(=O)C(=O)[O-])Cl)NC(=O)C(=O)[O-])C#N,1,0
104
+ c1c(cc(c(c1O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)c4cc(c(c(c4)OC(=O)c5cc(c(c(c5)O)O)O)O)O)OC(=O)c6cc(c(c(c6)OC(=O)c7cc(c(c(c7)O)O)O)O)O)OC(=O)c8cc(c(c(c8)OC(=O)c9cc(c(c(c9)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O,1,0
105
+ c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N,1,0
106
+ C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2],0,1
107
+ C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,0,1
108
+ c1c(nc(s1)N)/C(=C/CC(=O)[O-])/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-],1,0
109
+ C1C(O1)CCl,1,0
110
+ c1c2c([nH]n1)ncnc2O,1,0
111
+ c1c2c(c(c(c1[131I])[O-])[131I])Oc3c(cc(c(c3[131I])[O-])[131I])C24c5c(c(c(c(c5Cl)Cl)Cl)Cl)C(=O)O4,1,0
112
+ c1c2c(c(c(c1F)N3CCCC[C@H](C3)[NH3+])Cl)n(cc(c2=O)C(=O)[O-])C4CC4,1,0
113
+ c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl,1,0
114
+ c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C3CC4CC3C=C4,1,0
115
+ c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2,1,0
116
+ c1c2c(cc(c1F)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])C4CC4,1,0
117
+ C1C2CC3CC1CC(C2)(C3)[NH3+],1,0
118
+ c1c2=N/C(=C/3\C=CON3)/N=c2c4c(n1)CCOC4,1,0
119
+ c1c[nH]nc1CC[NH3+],1,0
120
+ c1cc(c(c(c1)C(=O)c2ccc(cc2)Br)N)CC(=O)[O-],1,0
121
+ c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCOc3ccc4c(c3)NC(=O)CC4,1,0
122
+ c1cc(c(c(c1)Cl)NC2=[NH+]CCN2)Cl,1,0
123
+ c1cc(c(c(c1)Cl)SC(CCc2ccc(cc2)Cl)Cn3ccnc3)Cl,1,0
124
+ c1cc(c(c(c1)F)Cn2cc(nn2)C(=O)N)F,1,0
125
+ c1cc(c(cc1/N=N/c2ccc(c(c2)C(=O)[O-])O)C(=O)[O-])O,1,0
126
+ c1cc(c(cc1[N+](=O)[O-])Cl)NC(=O)c2cc(ccc2O)Cl,1,0
127
+ c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=O)[C-]2C(=O)CCCC2=O,1,0
128
+ c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F,1,0
129
+ c1cc(c(cc1c2ccc(cc2F)F)C(=O)[O-])O,1,0
130
+ c1cc(c(cc1C[C@@H](C(=O)[O-])[NH3+])O)O,1,0
131
+ c1cc(c(cc1CC[NH3+])O)O,1,0
132
+ c1cc(c(cc1Cl)Cl)C(Cn2ccnc2)OCc3ccsc3Cl,1,0
133
+ C1=CC(=C(C=C1Cl)Cl)C(=O)NS(=O)(=O)C2=CC=C(S2)Br,0,1
134
+ c1cc(c(cc1Cl)Cl)CO/N=C(/Cn2ccnc2)\c3ccc(cc3Cl)Cl,1,0
135
+ c1cc(c(cc1Cl)Cl)COC(Cn2ccnc2)c3ccc(cc3Cl)Cl,1,0
136
+ c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O,1,0
137
+ c1cc(c(cc1F)F)n2cc(c(=O)c3c2nc(c(c3)F)N4C[C@@H]5[C@H](C4)[C@H]5[NH3+])C(=O)[O-],1,0
138
+ c1cc(c(cc1N)C(=O)[O-])O,1,0
139
+ c1cc(c(cc1N)O)C(=O)[O-],1,0
140
+ c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCC[NH2+]2)OCC(F)(F)F,1,0
141
+ C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt],0,1
142
+ c1cc(c2c(c1NCC[NH2+]CCO)C(=O)c3c(ccc(c3C2=O)[O-])[O-])NCC[NH2+]CCO,1,0
143
+ C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO,0,1
144
+ c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CC[NH+]4CC6CC6)[C@@H](O2)C(=O)CC5)O)O,1,0
145
+ c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CC[NH+]4CC6CCC6)[C@@H](O2)[C@H](CC5)O)O)O,1,0
146
+ c1cc(cc(c1)[131I])C[NH+]=C(N)N,1,0
147
+ c1cc(ccc1[C@@H]2[C@H](C(=O)N2c3ccc(cc3)F)CC[C@@H](c4ccc(cc4)F)O)O,1,0
148
+ c1cc(ccc1[C@@H]2CC[NH2+]C[C@H]2COc3ccc4c(c3)OCO4)F,1,0
149
+ c1cc(ccc1[C@H]([C@@H](CO)NC(=O)[C-](Cl)Cl)O)[N+](=O)[O-],1,0
150
+ C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3,1,1
151
+ c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)O)F,1,0
152
+ c1cc(ccc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])NC[C@H]2CNc3c(c(=O)nc([nH]3)N)N2C=O,1,0
153
+ c1cc(ccc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])NCC2CNc3c(c(=O)nc([nH]3)N)N2C=O,1,0
154
+ c1cc(ccc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])NCc2cnc3c(n2)c(=O)nc([nH]3)N,1,0
155
+ c1cc(ccc1C(=O)NCCC(=O)[O-])N/N=C\2/C=CC(=O)C(=C2)C(=O)[O-],1,0
156
+ c1cc(ccc1C2C[NH2+]CCc3c2cc(c(c3Cl)O)O)O,1,0
157
+ c1cc(ccc1c2ccc(o2)/C=N/N3CC(=O)NC3=O)[N+](=O)[O-],1,0
158
+ c1cc(ccc1C[C@@H](C(=O)[O-])[NH3+])N(CCCl)CCCl,1,0
159
+ c1cc(ccc1C[NH+]2CCCNCC[NH2+]CCCNCC2)C[NH+]3CCCNCC[NH2+]CCCNCC3,1,0
160
+ c1cc(ccc1C[NH3+])S(=O)(=O)N,1,0
161
+ c1cc(ccc1CCc2c[nH]c3c2c(=O)nc([nH]3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],1,0
162
+ C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,0,1
163
+ c1cc(ccc1CCCC(=O)[O-])N(CCCl)CCCl,1,0
164
+ c1cc(ccc1CCCC[NH2+]C[C@@H](c2ccc(c(c2)O)O)O)O,1,0
165
+ c1cc(ccc1CSC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl,1,0
166
+ c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)N,1,0
167
+ c1cc(ccc1N2CCOCC2=O)N3C[C@@H](OC3=O)CNC(=O)c4ccc(s4)Cl,1,0
168
+ c1cc(ccc1NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(cc2)Cl)Cl,1,0
169
+ c1cc(ccc1NCS(=O)[O-])S(=O)(=O)c2ccc(cc2)NCS(=O)[O-],1,0
170
+ c1cc(ccc1O)O,1,0
171
+ c1cc(ccc1OCC(COC(=O)N)O)Cl,1,0
172
+ c1cc(cnc1)CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],1,0
173
+ C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N,0,1
174
+ C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N,0,1
175
+ C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl,0,1
176
+ c1cc(oc1/C=N/N2CC(=O)NC2=O)[N+](=O)[O-],1,0
177
+ c1cc(oc1/C=N/N2CCOC2=O)[N+](=O)[O-],1,0
178
+ c1cc(oc1/C=N/NC(=O)N)[N+](=O)[O-],1,0
179
+ c1cc2c(c(c1)N)CN(C2=O)C3CCC(=O)NC3=O,1,0
180
+ c1cc2c(c(c1)OCC(COc3cccc4c3c(=O)cc(o4)C(=O)[O-])O)c(=O)cc(o2)C(=O)[O-],1,0
181
+ c1cc2c(cc(c(c2nc1)O)Cl)Cl,1,0
182
+ c1cc2c(cc(c(c2nc1)O)I)Cl,1,0
183
+ c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3CCCC[NH2+]3)O,1,0
184
+ c1cc2c(cc1C#N)c(c[nH]2)CCCC[NH+]3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N,1,0
185
+ c1cc2c(cc1Cl)[C@@](OC(=O)N2)(C#CC3CC3)C(F)(F)F,1,0
186
+ c1cc2c(cc1Cl)[nH]c(=O)o2,1,0
187
+ c1cc2c(cc1F)CCC(O2)C(C[NH2+]CC(C3CCc4cc(ccc4O3)F)O)O,1,0
188
+ c1cc2c(cc1OC(F)(F)F)sc(n2)N,1,0
189
+ c1cc2c(nc1)C(=C3CC[NH2+]CC3)c4ccc(cc4CC2)Cl,1,0
190
+ c1cc2c3c(c1)C(=O)N(C[C@H]3CCC2)[C@@H]4C[NH+]5CCC4CC5,1,0
191
+ c1cc2cccnc2c(c1)O,1,0
192
+ C1CC[C@H]([C@@H](C1)[NH3+])N,1,0
193
+ c1ccc(c(c1)C(c2ccc(cc2)Cl)C(Cl)Cl)Cl,1,0
194
+ C1=CC=C(C(=C1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)O,0,1
195
+ c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)[O-])c4ccccc4O)O,1,0
196
+ c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)[N+](=O)[O-])Cl,1,0
197
+ c1ccc(c(c1)C2=NCC(=S)N(c3c2cc(cc3)Cl)CC(F)(F)F)F,1,0
198
+ c1ccc(c(c1)C[NH+]2CCc3c(ccs3)C2)Cl,1,0
199
+ c1ccc(c(c1)CC(=O)[O-])Nc2c(cccc2Cl)Cl,1,0
200
+ c1ccc(c(c1)CC(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4nnnn4CC(=O)[O-])C(=O)[O-])C[NH3+],1,0
201
+ C1CCC(CC1)(CC(=O)[O-])C[NH3+],1,0
202
+ c1ccc(cc1)/N=N/c2ccc(nc2N)N,1,0
203
+ c1ccc(cc1)[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4nnnn4CS(=O)(=O)[O-])C(=O)[O-])O,1,0
204
+ c1ccc(cc1)[C@H](C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)[O-])Cl)[NH3+],1,0
205
+ c1ccc(cc1)[C@H](c2ccc(cc2)Cl)N3CC[NH+](CC3)CCOCC(=O)[O-],1,0
206
+ c1ccc(cc1)[C@H]2c3ccccc3CCN2C(=O)O[C@H]4C[NH+]5CCC4CC5,1,0
207
+ c1ccc(cc1)[C@H]2CN3CCSC3=[NH+]2,1,0
208
+ c1ccc(cc1)C(c2ccc(cc2)Cl)N3CC[NH+](CC3)CCOCC(=O)[O-],1,0
209
+ c1ccc(cc1)C(c2ccc(cc2)Cl)N3CC[NH+](CC3)CCOCCO,1,0
210
+ c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC4CCC(C3)[N+]45CCCC5)O,1,0
211
+ c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4,1,0
212
+ c1ccc(cc1)C(c2ccccc2)[S@](=O)CC(=O)N,1,0
213
+ c1ccc(cc1)C(c2ccccc2)S(=O)CC(=O)N,1,0
214
+ c1ccc(cc1)C(CC[NH+]2CCCCC2)(C3CC4CC3C=C4)O,1,0
215
+ c1ccc(cc1)C(CC[NH+]2CCCCC2)(C3CCCC3)O,1,0
216
+ c1ccc(cc1)C(CC[NH+]2CCCCC2)(C3CCCCC3)O,1,0
217
+ c1ccc(cc1)C(CCC[NH+]2CCCCC2)(c3ccccc3)O,1,0
218
+ c1ccc(cc1)C(COC(=O)N)COC(=O)N,1,0
219
+ c1ccc(cc1)C(=O)[O-],1,0
220
+ c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)[O-],1,0
221
+ c1ccc(cc1)C(=O)c2cccc(c2N)CC(=O)N,1,0
222
+ c1ccc(cc1)C(=O)NC(Cc2ccc(cc2)O)C(=O)Nc3ccc(cc3)C(=O)[O-],1,0
223
+ c1ccc(cc1)C(=O)OOC(=O)c2ccccc2,1,0
224
+ c1ccc(cc1)C2(C(=O)N(C(=O)N2)COP(=O)([O-])[O-])c3ccccc3,1,0
225
+ c1ccc(cc1)C2(C(=O)NC(=O)N2)c3ccccc3,1,0
226
+ c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N,1,0
227
+ c1ccc(cc1)C2C(=O)[NH+]=C(O2)N,1,0
228
+ c1ccc(cc1)C2C(=O)c3ccccc3C2=O,1,0
229
+ c1ccc(cc1)c2c(oc(n2)CCC(=O)[O-])c3ccccc3,1,0
230
+ c1ccc(cc1)C2C[C@H]2[NH3+],1,0
231
+ c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)C(=O)[O-],1,0
232
+ c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O,1,0
233
+ c1ccc(cc1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC(F)(F)F,1,0
234
+ c1ccc(cc1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC4CC4,1,0
235
+ c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)C(=O)N4CCC[C@H]4C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,1,0
236
+ c1ccc(cc1)CC(=O)[O-],1,0
237
+ c1ccc(cc1)CC2C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)[NH3+])C(=O)N4CCCC4C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,1,0
238
+ c1ccc(cc1)CC2Nc3cc(c(cc3S(=O)(=O)N2)S(=O)(=O)N)C(F)(F)F,1,0
239
+ c1ccc(cc1)CC[C@@H](C(=O)[O-])[NH2+][C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)[O-],1,0
240
+ c1ccc(cc1)CCCC(=O)[O-],1,0
241
+ c1ccc(cc1)CCCCOCCCCCC[NH2+]CC(c2ccc(c(c2)CO)O)O,1,0
242
+ c1ccc(cc1)CN(CC2=[NH+]CCN2)c3ccccc3,1,0
243
+ c1ccc(cc1)CN2C3C[S+]4CCCC4C3N(C2=O)Cc5ccccc5,1,0
244
+ c1ccc(cc1)COC(=O)c2ccccc2,1,0
245
+ c1ccc(cc1)COc2ccc(cc2)O,1,0
246
+ c1ccc(cc1)COCC(C(=O)[O-])N(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],1,0
247
+ c1ccc(cc1)CSCC2=NS(=O)(=O)c3cc(c(cc3N2)Cl)S(=O)(=O)N,1,0
248
+ c1ccc(cc1)n2c(=O)c(c(=O)n2c3ccccc3)CCS(=O)c4ccccc4,1,0
249
+ C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO,1,1
250
+ C1CCC(CC1)NC(=O)N(CCCl)N=O,1,0
251
+ C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO,0,1
252
+ C1CCC2(CC1)OCC(O2)C[NH+]=C(N)N,1,0
253
+ c1ccc2c(c1)[nH]c(=O)n2C3CC[NH+](CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F,1,0
254
+ c1ccc2c(c1)[nH]c(=O)n2C3=CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F,1,0
255
+ c1ccc2c(c1)C(=[NH+]c3ccccc3S2)N4CC[NH+](CC4)CCOCCO,1,0
256
+ c1ccc2c(c1)c(c(c(n2)C3CC3)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c4ccc(cc4)F,1,0
257
+ c1ccc2c(c1)c(c3c([nH+]2)CCCC3)N,1,0
258
+ c1ccc2c(c1)c(c[nH]2)C(=O)OC3C[C@H]4CC5CC(C3)[NH+]4CC5=O,1,0
259
+ c1ccc2c(c1)c(no2)CS(=O)(=O)N,1,0
260
+ c1ccc2c(c1)c(ns2)N3CC[NH+](CC3)C[C@@H]4CCCC[C@H]4CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O,1,0
261
+ c1ccc2c(c1)c(ns2)N3CC[NH+](CC3)CCc4cc5c(cc4Cl)NC(=O)C5,1,0
262
+ c1ccc2c(c1)C(=O)O[Bi](O2)O,1,0
263
+ c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)[O-])O)C(=O)[O-],1,0
264
+ c1ccc2c(c1)CC(N(C2)C(=O)[C@H](CO)NC(=O)[C@H](Cc3cccs3)NC(=O)CNC(=O)C4C[C@H](CN4C(=O)C5CCCN5C(=O)C(CCC[NH+]=C(N)N)NC(=O)[C@@H](CCC[NH+]=C(N)N)[NH3+])O)C(=O)N6[C@H]7CCCC[C@H]7CC6C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-],1,0
265
+ c1ccc2c(c1)CC(=O)c3ccccc3N2C(=O)N,1,0
266
+ c1ccc2c(c1)Cc3ccccc3N4C2C[NH+]=C4N,1,0
267
+ c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N,1,0
268
+ c1ccc2c(c1)cccc2CC3=[NH+]CCN3,1,0
269
+ c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)C4CCCCC4,1,0
270
+ c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CC[NH+](CC4)CCO,1,0
271
+ C1CCCN(CCC1)CC[NH+]=C(N)N,1,0
272
+ c1ccn(c(=S)c1)[O-],1,0
273
+ C1CCN(CC1)C(=O)C2=CC3=NON=C3C=C2,0,1
274
+ C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O,0,1
275
+ c1ccnc(c1)[N-]S(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)[O-])O,1,0
276
+ c1ccnc(c1)[N-]S(=O)(=O)c2ccc(cc2)N,1,0
277
+ c1cn(c(=O)nc1N)[C@@H]2CS[C@@H](O2)CO,1,0
278
+ C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O,1,1
279
+ C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F,1,1
280
+ C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.Cl,0,1
281
+ c1cn(c(=O)nc1N)[C@H]2CC[C@H](O2)CO,1,0
282
+ C1CN(CCN(CCN(CC[NH+]1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-],1,0
283
+ C1CN(CCN1C(=O)CCBr)C(=O)CCBr,1,0
284
+ C1CN(CCN1CC2=CC3=C(C=C2)OC(O3)(F)F)C(=O)NC4=C(C=CN=C4)Cl,0,1
285
+ c1cn(cn1)CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],1,0
286
+ C1CN(P(=O)(OC1)NCCCl)CCCl,1,1
287
+ C1CN1P(=S)(N2CC2)N3CC3,1,0
288
+ c1cnc(cn1)C(=O)N,1,0
289
+ c1cnc(nc1)[N-]S(=O)(=O)c2ccc(cc2)N,1,0
290
+ c1cnc(nc1)N2CC[NH+](CC2)CCCCN3C(=O)CC4(CCCC4)CC3=O,1,0
291
+ c1cnc2cc3c(cc2n1)[C@@H]4C[C@H]3C[NH2+]C4,1,0
292
+ c1cnccc1C(=O)NN,1,0
293
+ c1cnccc1c2cc(c(=O)[nH]c2)N,1,0
294
+ C1CNP(=O)(OC1)N(CCCl)CCCl,1,1
295
+ c1nc(nc(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)N,1,0
296
+ c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,1,0
297
+ C1=NC2=C(N1)C(=S)N=C(N2)N,0,1
298
+ C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(N=C2N)F,0,1
299
+ c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)NC=[NH+]C[C@H]2O,1,0
300
+ c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N,1,0
301
+ c1nc2c(n1COCCO)[nH]c(nc2=O)N,1,0
302
+ c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N,1,0
303
+ C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])Cn3ccnn3,1,0
304
+ C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5C[C@@H]6c7cccc8c7c(c[nH]8)C[C@H]6[NH+](C5)C,1,0
305
+ C[C@@H]([C@@H]([C@H]1CNc2c(c(=O)nc([nH]2)N)N1)O)O,1,0
306
+ C[C@@H]([C@@H](c1ccc(c(c1)O)O)O)[NH3+],1,0
307
+ C[C@@H]([C@@H](c1ccc(cc1)O)O)[NH2+]CCc2ccc(cc2)O,1,0
308
+ C[C@@H]([C@@H](c1cccc(c1)O)O)[NH3+],1,0
309
+ C[C@@H]([C@H](c1ccccc1)O)[NH2+]C,1,0
310
+ C[C@@H]([NH2+]CC(C[NH2+][C@@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C,1,0
311
+ C[C@@H](C(=O)N1CCC[C@H]1C(=O)[O-])[NH2+][C@@H](CCc2ccccc2)C(=O)[O-],1,0
312
+ C[C@@H](C(=O)N[C@@H](C)C(=O)NC1[C@H]2[C@@H]1CN(C2)c3c(cc4c(=O)c(cn(c4n3)c5ccc(cc5F)F)C(=O)[O-])F)[NH3+],1,0
313
+ C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc5c[nH]c6c5cccc6)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc7c[nH]c8c7cccc8)C(=O)NCCO)NC(=O)CNC(=O)[C@H](C(C)C)NC=O,1,0
314
+ C[C@@H](C(=O)Nc1c(c(c(c(c1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O,1,0
315
+ C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O,1,0
316
+ C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCCCO[N+](=O)[O-],0,1
317
+ C[C@@H](C1=CCC23C1(C[C@H](C45C2=CC[C@H]6[C@@]4(CC[C@@](C6)(O5)O)C)O)C[NH+](CCO3)C)OC(=O)c7ccccc7,1,0
318
+ C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)[O-],1,0
319
+ C[C@@H](Cc1ccccc1)[NH3+],1,0
320
+ C[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])[NH3+],1,0
321
+ C[C@@H](CN1c2ccccc2Sc3c1cc(cc3)OC)C[NH+](C)C,1,0
322
+ C[C@@H](CN1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2,1,0
323
+ C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)C(=O)Nc4cccc(c4)C(=O)[O-])C(=O)[O-])[C@@H](C)O,1,0
324
+ C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)CNS(=O)(=O)N)C(=O)[O-])[C@@H](C)O,1,0
325
+ C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC2CC3C(C(CC(O3)(CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC(C(C=CC=CC=CC=CC=CC=CC=C2)C)C(C)CC(C)C(CC(=O)c4ccc(cc4)N)O)O)O)O)O)O)C(=O)[O-])O)[NH3+])O,1,0
326
+ C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\2CC(C(C(CC(=O)CC(C(CCC(CC(CC(CC(=O)OC(C(C(C(/C=C/C=C/CC/C=C/C=C/C=C/C=C2)C)O)C)C)O)O)O)O)O)O)C(=O)[O-])O)O)[NH3+])O,1,0
327
+ C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)[NH2+][C@H]4C=C([C@@H]([C@@H]([C@H]4O)O)O)CO,1,0
328
+ C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O,1,0
329
+ C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O,1,0
330
+ C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O,1,0
331
+ C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F,1,0
332
+ C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)F,1,0
333
+ C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)[NH2+]C)O)[NH2+]C)O)O,1,0
334
+ C[C@@H]1CC(=O)C=C([C@]12C(=O)c3c(cc(c(c3O2)Cl)OC)OC)OC,1,0
335
+ C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4C[C@H]5CC[C@@H](C4)[NH+]5C)C,1,0
336
+ C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,1,0
337
+ C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C,1,0
338
+ C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC,1,0
339
+ C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC,0,1
340
+ C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C\\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC,1,0
341
+ C[C@@H]1CCN([C@H](C1)C(=O)[O-])C(=O)[C@H](CCC[NH+]=C(N)N)NS(=O)(=O)c2cccc3c2NC[C@@H](C3)C,1,0
342
+ C[C@@H]1CN(C[C@@H]([NH2+]1)C)c2c(c(c3c(c2F)n(cc(c3=O)C(=O)[O-])C4CC4)N)F,1,0
343
+ C[C@@H]1O[C@]2(C[NH+]3CCC2CC3)CS1,1,0
344
+ C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@@H]3c4cc5c(cc4[C@H]([C@@H]6[C@@H]3COC6=O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O,1,0
345
+ C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O,0,1
346
+ C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CC[NH+]([C@@H]3Cc6c5c(c(cc6)O)O4)CC7CC7)OC)(C(C)(C)C)O,1,0
347
+ C[C@](Cc1ccc(c(c1)O)O)(C(=O)[O-])[NH3+],1,0
348
+ C[C@](Cc1ccc(cc1)O)(C(=O)[O-])[NH3+],1,0
349
+ C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@@H]31)O)[C@@H](C(=C(C4=O)C(=O)N)[O-])[NH+](C)C)O)[O-])[O-])O,1,0
350
+ C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)[O-])[NH+](C)C)O)[O-])[O-])O,1,0
351
+ C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O,1,0
352
+ C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O,1,0
353
+ C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O,1,0
354
+ C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O,1,0
355
+ C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC5CCCC5,1,0
356
+ C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O,1,0
357
+ C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OS(=O)(=O)[O-],1,0
358
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C,1,0
359
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C,0,1
360
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)Nc4cc(ccc4C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C,1,0
361
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@]45[C@@]3(CC(=C([C@H]4O5)O)C#N)C,1,0
362
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C,1,0
363
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCc4ccccc4)CCC5=CC(=O)CC[C@H]35,1,0
364
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4,1,0
365
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(Cc5cn[nH]c5C4)C,1,0
366
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C,1,0
367
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C,1,0
368
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C,1,0
369
+ C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)C,1,0
370
+ C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F,1,0
371
+ C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC,1,0
372
+ C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CCl)C)O)F,1,0
373
+ C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F,1,0
374
+ C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O,1,1
375
+ C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)[O-])O)C)O,1,0
376
+ C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC5CCCC5)O)C)O,1,0
377
+ C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COP(=O)([O-])[O-])O)C)O,1,0
378
+ C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)O,1,0
379
+ C[C@]12CCCCC[C@H]([C@@H]1[NH3+])Cc3c2cc(cc3)O,1,0
380
+ C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C,1,0
381
+ C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C,1,0
382
+ C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C,1,0
383
+ C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C,1,0
384
+ C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCC/[NH+]=C/N)O,1,0
385
+ C[C@H]([C@H](c1ccccc1)O)[NH3+],1,0
386
+ C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C,1,0
387
+ C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CC[NH2+]CC4,1,0
388
+ C[C@H](c1cccc2c1cccc2)[NH2+]CCCc3cccc(c3)C(F)(F)F,1,0
389
+ C[C@H](Cc1cc2c(c(c1)C(=O)N)N(CC2)CCCO)[NH2+]CCOc3ccccc3OCC(F)(F)F,1,0
390
+ C[C@H](Cc1ccc(c(c1)O)O)[C@@H](C)Cc2ccc(c(c2)O)O,1,0
391
+ C[C@H](Cc1ccc(cc1)OC)[NH2+]C[C@@H](c2ccc(c(c2)NC=O)O)O,1,0
392
+ C[C@H](Cc1ccccc1)[NH+](C)CC#C,1,0
393
+ C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,1,0
394
+ C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,1,0
395
+ C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C,0,1
396
+ C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C,1,0
397
+ C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C,1,0
398
+ C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)([O-])[O-],1,0
399
+ C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,1,0
400
+ C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)[O-])O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)[NH3+])O,1,0
401
+ C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)NC(=[NH2+])N)O)NC(=[NH2+])N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)[NH2+]C)(C=O)O,1,0
402
+ C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3[O-])C(=O)c5cccc(c5C4=O)OC)[O-])(C(=O)CO)O)[NH3+])O,1,0
403
+ C[C@H]1[C@@H](C(=O)N1S(=O)(=O)[O-])NC(=O)/C(=N\OC(C)(C)C(=O)[O-])/c2csc(n2)N,1,0
404
+ C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)[O-])O)CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)CO)O)O)(C)[NH3+])O,1,0
405
+ C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O.Cl,0,1
406
+ C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl,0,1
407
+ C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3[O-])C(=O)c5cccc(c5C4=O)OC)[O-])(C(=O)C)O)[NH3+])O,1,0
408
+ C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3[O-])C(=O)c5cccc(c5C4=O)OC)[O-])(C(=O)CO)O)[NH3+])O,1,0
409
+ C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3[O-])C(=O)c5ccccc5C4=O)[O-])(C(=O)C)O)[NH3+])O,1,0
410
+ C[C@H]1[C@H](O1)P(=O)([O-])[O-],1,0
411
+ C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(CC[NH+]2CC=C(C)C)C)O,1,0
412
+ C[C@H]1c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@H]13)O)[C@@H](C(=C(C4=O)C(=O)N)[O-])[NH+](C)C)O)[O-])[O-],1,0
413
+ C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)[O-])O,1,0
414
+ C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3C(=O)C[C@@]2([C@]1(C(=O)CO)O)C)C,1,0
415
+ C[C@H]1C[NH+](CC[C@@]1(C)c2cccc(c2)O)C[C@H](Cc3ccccc3)C(=O)NCC(=O)[O-],1,0
416
+ C[C@H]1CCC=C([C@]12CC[C@H](C2)C(=C)C)C,1,0
417
+ C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)O,0,1
418
+ C[C@H]1COc2c3n1cc(c(=O)c3cc(c2N4CC[NH+](CC4)C)F)C(=O)[O-],1,0
419
+ C[N+](C)(C)C[C@@H](CC(=O)[O-])O,1,0
420
+ C[N+](C)(C)CC(=O)[O-],1,0
421
+ C[N+](C)(C)CCCCCC[NH2+]CC=C,1,0
422
+ C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,1,0
423
+ C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,1,0
424
+ C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c3c1cccc3)C4c5ccccc5-c6c4cccc6,1,0
425
+ C[N+]1(C2CCC1CC(C2)OC(=O)C(c3ccccc3)O)C,1,0
426
+ C[N+]1(CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O)CC6CC6,1,0
427
+ C[N+]1(CCC(=C(c2ccccc2)c3ccccc3)CC1)C,1,0
428
+ C[N+]1(CCC(C1)OC(=O)C(c2ccccc2)(C3CCCC3)O)C,1,0
429
+ C[N+]1(CCc2cc(c(cc2[C@H]1Cc3cc(c(c(c3)OC)OC)OC)OC)OC)CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]4(CCc5cc(c(cc5[C@H]4Cc6cc(c(c(c6)OC)OC)OC)OC)OC)C,1,0
430
+ C[N+]1(CCc2cc(c(cc2C1Cc3ccc(c(c3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCc5cc(c(cc5C4Cc6ccc(c(c6)OC)OC)OC)OC)C,1,0
431
+ C[N+]1(CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)OC)(C)C)OC)C,1,0
432
+ C[N+]1(CCCC(C1)OC(=O)C(c2ccccc2)(c3ccccc3)O)C,1,0
433
+ C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/c4csc(n4)N)SC2)C(=O)[O-],1,0
434
+ C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C,1,0
435
+ C[N+]1(CCN(CC1)CC(c2ccccc2)(C3CCCCC3)O)C,1,0
436
+ C[n+]1ccccc1/C=N/O,1,0
437
+ C[NH+](C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)c4cccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1[O-])C(=O)N)O)[O-])[O-])O,1,0
438
+ C[NH+](C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1[O-])C(=O)N)O)[O-])[O-])Cl)O,1,0
439
+ C[NH+](C)C[C@H]1CCCC[C@@]1(c2cccc(c2)OC)O,1,0
440
+ C[NH+](C)CC(c1ccc(cc1)O)C2(CCCCC2)O,1,0
441
+ C[NH+](C)CC(c1ccc(cc1)OC)C2(CCCCC2)O,1,0
442
+ C[NH+](C)CC/C=C\1/c2ccccc2COc3c1cc(cc3)CC(=O)[O-],1,0
443
+ C[NH+](C)CC/C=C\1/c2ccccc2Sc3c1cc(cc3)Cl,1,0
444
+ C[NH+](C)CC[C@@H](c1ccc(cc1)Br)c2ccccn2,1,0
445
+ C[NH+](C)CCC(c1ccc(cc1)Br)c2ccccn2,1,0
446
+ C[NH+](C)CCC(c1ccc(cc1)Cl)c2ccccn2,1,0
447
+ C[NH+](C)CCC(c1ccccc1)(c2ccccc2Cl)O,1,0
448
+ C[NH+](C)CCC(c1ccccc1)c2ccccn2,1,0
449
+ C[NH+](C)CCc1c[nH]c2c1cc(cc2)C[C@H]3COC(=O)N3,1,0
450
+ C[NH+](C)CCc1c[nH]c2c1cc(cc2)Cn3cncn3,1,0
451
+ C[NH+](C)CCc1c[nH]c2c1cc(cc2)CS(=O)(=O)N3CCCC3,1,0
452
+ C[NH+](C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F,1,0
453
+ C[NH+](C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F,1,0
454
+ C[NH+](C)CCC=C1c2ccccc2CCc3c1cccc3,1,0
455
+ C[NH+](C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl,1,0
456
+ C[NH+](C)CCCN1c2ccccc2CCc3c1cccc3,1,0
457
+ C[NH+](C)CCCN1c2ccccc2Sc3c1cc(cc3)C(F)(F)F,1,0
458
+ C[NH+](C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl,1,0
459
+ C[NH+](C)CCN(Cc1ccccc1)c2ccccn2,1,0
460
+ C[NH+](C)CCn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)Cc4csc(n4)N)SC2)C(=O)[O-],1,0
461
+ C[NH+](C)CCOC(c1ccc(cc1)Cl)c2ccccn2,1,0
462
+ C[NH+](C)CCOC(c1ccccc1)c2ccccc2,1,0
463
+ C[NH+](C)CCOC(=O)C(c1ccccc1)C2(CCCC2)O,1,0
464
+ C[NH+](C/C=C/c1ccccc1)Cc2cccc3c2cccc3,1,0
465
+ C[NH+](CC#C)Cc1ccccc1,1,0
466
+ C[NH+](CCc1ccc(cc1)NS(=O)(=O)C)CCOc2ccc(cc2)NS(=O)(=O)C,1,0
467
+ C[NH+](CCCl)CCCl,1,0
468
+ C[NH+]1[C@@H]2C[C@H](C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4,1,0
469
+ C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3,1,0
470
+ C[NH+]1C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4,1,0
471
+ C[NH+]1CC[C@@]23C=C[C@@H](C[C@@H]2Oc4c3c(ccc4OC)C1)O,1,0
472
+ C[NH+]1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc4c3cc(cc4)OC,1,0
473
+ C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O,1,0
474
+ C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5)OC,1,0
475
+ C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc4c3cc(cc4)O,1,0
476
+ C[NH+]1CCC(=C2c3ccccc3CC(=O)c4c2ccs4)CC1,1,0
477
+ C[NH+]1CCC(=C2c3ccccc3CCn4c2[nH+]cc4C=O)CC1,1,0
478
+ C[NH+]1CCC(CC1)OC(c2ccccc2)c3ccccc3,1,0
479
+ C[NH+]1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)O)(C)C)OC,1,0
480
+ C[NH+]1CCc2cccc-3c2[C@H]1Cc4c3c(c(cc4)O)O,1,0
481
+ C[NH+]1CCC[C@@H]1Cc2c[nH]c3c2cc(cc3)CCS(=O)(=O)c4ccccc4,1,0
482
+ C[NH+]1CCC[C@H]1c2cccnc2,1,0
483
+ C[NH+]1CCCC(CC1)n2c(=O)c3ccccc3c(n2)Cc4ccc(cc4)Cl,1,0
484
+ C[NH+]1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)S(=O)C,1,0
485
+ C[NH+]1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC,1,0
486
+ C[NH+]1CCN(CC1)C(c2ccccc2)c3ccccc3,1,0
487
+ C[NH+]1CCN(CC1)C(=O)O[C@H]2c3c(nccn3)C(=O)N2c4ccc(cn4)Cl,1,0
488
+ C[NH+]1CCN(CC1)C2=[NH+]c3cc(ccc3Nc4c2cccc4)Cl,1,0
489
+ C[NH+]1CCN(CC1)C2=[NH+]c3ccccc3Oc4c2cc(cc4)Cl,1,0
490
+ C[NH+]1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl,1,0
491
+ C[NH+]1CCN2c3c(cccn3)Cc4ccccc4C2C1,1,0
492
+ C[NH2+]/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)C[NH+](C)C,1,0
493
+ C[NH2+][C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl,1,0
494
+ C[NH2+]C1(CCCCC1=O)c2ccccc2Cl,1,0
495
+ C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O,1,0
496
+ C[NH2+]C[C@@H](c1ccc(c(c1)O)O)O,1,0
497
+ C[NH2+]C[C@@H](c1cccc(c1)O)O,1,0
498
+ C[NH2+]CC[C@@H](c1cccs1)Oc2cccc3c2cccc3,1,0
499
+ C[NH2+]CCCC12CCC(c3c1cccc3)c4c2cccc4,1,0
500
+ C[NH2+]CCCC1c2ccccc2C=Cc3c1cccc3,1,0
501
+ C[NH2+]CCCN1c2ccccc2CCc3c1cccc3,1,0
502
+ CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)O,1,0
503
+ CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)[O-])/C2)O)O,1,0
504
+ CC(C(C)(C)C)/N=C(\NC#N)/Nc1cc[nH+]cc1,1,0
505
+ CC(C(c1cc(ccc1OC)OC)O)[NH3+],1,0
506
+ CC(C(=O)[O-])O,1,0
507
+ CC(C(=O)c1cccc(c1)Cl)[NH2+]C(C)(C)C,1,0
508
+ CC(C(=O)O)O.CN1CCN(CC1)C2=CC3=C(C=C2)N/C(=C\4/C(=C5C(=NC4=O)C=CC=C5F)N)/N3.O,0,1
509
+ CC(C)([C@H](C(=O)[O-])[NH3+])S,1,0
510
+ CC(C)(C#N)c1cc(cc(c1)C(C)(C)C#N)Cn2cncn2,1,0
511
+ CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N,0,1
512
+ CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5,0,1
513
+ CC(C)(C(=O)[O-])O/N=C(/c1csc(n1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[n+]4ccccc4)C(=O)[O-],1,0
514
+ CC(C)(C(=O)[O-])Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl,1,0
515
+ CC(C)(C(=O)NCCS(=O)(=O)[O-])Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl,1,0
516
+ CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC,1,1
517
+ CC(C)(C)[NH2+]C[C@@H](COc1c(nsn1)N2CCOCC2)O,1,0
518
+ CC(C)(C)[NH2+]C[C@@H](COc1cccc2c1CCCC2=O)O,1,0
519
+ CC(C)(C)[NH2+]C[C@@H](COc1ccccc1C2CCCC2)O,1,0
520
+ CC(C)(C)[NH2+]CC(c1cc(cc(c1)O)O)O,1,0
521
+ CC(C)(C)[NH2+]CC(c1ccc(c(n1)CO)O)O,1,0
522
+ CC(C)(C)[NH2+]CC(COc1cccc2c1CCC(=O)N2)O,1,0
523
+ CC(C)(C)[NH2+]CC(=O)Nc1cc(c2c(c1[O-])C(=O)C3=C([C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O)C(=O)N)[O-])[NH+](C)C)O)[O-])N(C)C,1,0
524
+ CC(C)(C)C#C/C=C/C[NH+](C)Cc1cccc2c1cccc2,1,0
525
+ CC(C)(C)C(=O)Oc1ccc(cc1OC(=O)C(C)(C)C)C(C[NH2+]C)O,1,0
526
+ CC(C)(C)c1cc(cc(c1O)C(C)(C)C)SC(C)(C)Sc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C,1,0
527
+ CC(C)(C)c1ccc(cc1)C(=O)CC(=O)c2ccc(cc2)OC,1,0
528
+ CC(C)(C)c1ccc(cc1)C[NH+]2CCN(CC2)C(c3ccccc3)c4ccc(cc4)Cl,1,0
529
+ CC(C)(C)c1ccc(cc1)S(=O)(=O)[N-]c2c(c(nc(n2)c3ncccn3)OCCO)Oc4ccccc4OC,1,0
530
+ CC(C)(C)CC(C)(C)c1ccc(cc1)O,1,0
531
+ CC(C)(C)NC(=O)[C@@H]1CN(CC[NH+]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5,1,0
532
+ CC(C)(c1ccc(cc1)C(CCC[NH+]2CCC(CC2)C(c3ccccc3)(c4ccccc4)O)O)C(=O)[O-],1,0
533
+ CC(C)(c1ccccc1CC[C@H](c2cccc(c2)/C=C/c3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)[O-])O,1,0
534
+ CC(C)(c1cccnc1)C(=O)c2cccnc2,1,0
535
+ CC(C)(Cc1ccc(cc1)Cl)[NH3+],1,0
536
+ CC(C)(Cc1ccccc1)[NH2+]C,1,0
537
+ CC(C)(Cc1ccccc1)[NH3+],1,0
538
+ CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O,1,0
539
+ CC(C)(CO)[C@H](C(=O)NCCCO)O,1,0
540
+ CC(C)/[NH+]=C(\N)/[NH+]=C(\N)/Nc1ccc(cc1)Cl,1,0
541
+ CC(C)/N=c/1\cc-2n(c3ccccc3nc2cc1Nc4ccc(cc4)Cl)c5ccc(cc5)Cl,1,0
542
+ CC(C)[C@@H](C(=O)OCCOCn1cnc2c1nc([nH]c2=O)N)[NH3+],1,0
543
+ CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N,0,1
544
+ CC(C)[C@@H](Cc1ccc(c(c1)OCCCOC)OC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)[NH3+],1,0
545
+ CC(C)[C@]1(CC(=NO1)C2=NC=CC3=CC=CC=C32)C(=O)N[C@H]4CC(=O)O[C@@]4(CF)O,0,1
546
+ CC(C)[N+](C)(CCC(c1ccccc1)(c2ccccc2)C(=O)N)C(C)C,1,0
547
+ CC(C)[N+]1([C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c3ccccc3)C,1,0
548
+ CC(C)[NH+](CCC(c1ccccc1)(c2ccccn2)C(=O)N)C(C)C,1,0
549
+ CC(C)[NH+]1CCN(CC1)c2ccc(cc2)OC[C@H]3CO[C@](O3)(Cn4cncn4)c5ccc(cc5Cl)Cl,1,0
550
+ CC(C)[NH2+]C(C)Cc1ccc(cc1)[123I],1,0
551
+ CC(C)[NH2+]C[C@@H](COc1ccc(cc1)CCOCC2CC2)O,1,0
552
+ CC(C)[NH2+]CC(c1cc(cc(c1)O)O)O,1,0
553
+ CC(C)[NH2+]CC(c1ccc(c(c1)O)O)O,1,0
554
+ CC(C)[NH2+]CC(c1ccc(cc1)NS(=O)(=O)C)O,1,0
555
+ CC(C)[NH2+]CC(COc1ccc(cc1)CC(=O)N)O,1,0
556
+ CC(C)[NH2+]CC(COc1ccc(cc1)CCC(=O)OC)O,1,0
557
+ CC(C)[NH2+]CC(COc1ccc(cc1)CCOC)O,1,0
558
+ CC(C)[NH2+]CC(COc1ccc(cc1)CCOCC2CC2)O,1,0
559
+ CC(C)[NH2+]CC(COc1ccc(cc1)COCCOC(C)C)O,1,0
560
+ CC(C)[NH2+]CC(COc1cccc2c1cc[nH]2)O,1,0
561
+ CC(C)[NH2+]CC(COc1cccc2c1cccc2)O,1,0
562
+ CC(C)[NH2+]CC(COc1ccccc1OCC=C)O,1,0
563
+ CC(C)[NH2+]CC1CCc2cc(c(cc2N1)[N+](=O)[O-])CO,1,0
564
+ CC(C)[NH2+]CCCC1(c2ccccc2-c3c1cccc3)C(=O)N,1,0
565
+ CC(C)C(CCC[NH+](C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC,1,0
566
+ CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],1,0
567
+ CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)[O-],1,0
568
+ CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)[O-])O)O)c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4,1,0
569
+ CC(C)c1ccc2c(c1)c(=O)c3cc(c(nc3o2)N)C(=O)[O-],1,0
570
+ CC(C)c1cccc(c1NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])C(C)C,1,0
571
+ CC(C)c1cccc(c1O)C(C)C,1,0
572
+ CC(C)c1cccc(c1OCOP(=O)([O-])[O-])C(C)C,1,0
573
+ CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O,1,0
574
+ CC(C)C[C@@H](C(=O)[C@]1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CN4CCOCC4,0,1
575
+ CC(C)C[C@@H](C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@@H]8CCC(=O)N8,1,0
576
+ CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@@H]6CCC(=O)N6,1,0
577
+ CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(=O)N)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6,0,1
578
+ CC(C)C[C@@H](CC(=O)[O-])C[NH3+],1,0
579
+ CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4C[NH+]([C@@H]5Cc6c7c(cccc7[nH]c6Br)C5=C4)C)O,1,0
580
+ CC(C)CC(C(=O)NC(CCC[NH+]=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CO)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(Cc5cnc[nH]5)NC(=O)C6CCC(=O)N6,1,0
581
+ CC(C)CC(C(=O)NC(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(CO)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(Cc7c[nH]cn7)NC(=O)C8CCC(=O)N8,1,0
582
+ CC(C)CC(C1(CCC1)c2ccc(cc2)Cl)[NH+](C)C,1,0
583
+ CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C,1,0
584
+ CC(C)CC1C[NH+]2CCc3cc(c(cc3C2CC1=O)OC)OC,1,0
585
+ CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N,1,0
586
+ CC(C)Cn1cnc2c1c3ccccc3nc2N,1,0
587
+ CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3,0,1
588
+ CC(C)COC(=O)NCCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc3ccccc3)C(=O)N,1,0
589
+ CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)[NH+]3CCCC3,1,0
590
+ CC(C)n1c2ccccc2c(c1/C=C/[C@@H](C[C@@H](CC(=O)[O-])O)O)c3ccc(cc3)F,1,0
591
+ CC(C)NC(=O)c1ccc(cc1)CNNC,1,0
592
+ CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)NS(=O)(=O)C,1,0
593
+ CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O,0,1
594
+ CC(C)O,1,0
595
+ CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl,1,0
596
+ CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COc2cccc(c2)C(F)(F)F)O)O)O,1,0
597
+ CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/c3csc(n3)N)COC,1,0
598
+ CC(C)OP(=O)(OC(C)C)F,1,0
599
+ CC(C12CC3CC(C1)CC(C3)C2)[NH3+],1,0
600
+ CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])Cc2c[nH]c3c2cccc3)Cc4ccccc4)NC(=O)C(Cc5ccccc5)[NH3+])C(=O)NC(CO)C(C)O)O,1,0
601
+ CC(c1cc2ccccc2s1)N(C(=O)N)O,1,0
602
+ CC(c1ccc(c(c1)F)c2ccccc2)C(=O)[O-],1,0
603
+ CC(c1ccc(cc1)C(=O)c2cccs2)C(=O)[O-],1,0
604
+ CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)[O-],1,0
605
+ CC(c1cccc(c1)Oc2ccccc2)C(=O)[O-],1,0
606
+ CC(c1ccccc1)(c2ccccn2)OCC[NH+](C)C,1,0
607
+ CC(C[N+](C)(C)C)OC(=O)C,1,0
608
+ CC(C[N+](C)(C)C)OC(=O)N,1,0
609
+ CC(C[NH2+]C1CCCCC1)OC(=O)c2ccccc2,1,0
610
+ CC(Cc1ccc(cc1)O)[NH3+],1,0
611
+ CC(Cc1ccc(cc1)OC)[NH2+]CC(c2ccc(c(c2)NC=O)O)O,1,0
612
+ CC(Cc1ccc2c(c1)OCO2)[NH2+]CC(c3ccc(c(c3)O)O)O,1,0
613
+ CC(Cc1ccccc1)[NH+](C)Cc2ccccc2,1,0
614
+ CC(Cc1ccccc1)[NH2+]C,1,0
615
+ CC(Cc1ccccc1)[NH3+],1,0
616
+ CC(CCc1ccc(cc1)O)[NH2+]CCc2ccc(c(c2)O)O,1,0
617
+ CC(CCc1ccccc1)[NH2+]CC(c2ccc(c(c2)C(=O)N)O)O,1,0
618
+ CC(CCC[NH3+])Nc1cc(cc2c1nccc2)OC,1,0
619
+ CC(CN(c1c(cc(c(c1I)N)I)I)C(=O)C)C(=O)[O-],1,0
620
+ CC(CN1c2ccccc2CCc3c1cccc3)C[NH+](C)C,1,0
621
+ CC(CN1c2ccccc2Sc3c1cccc3)[NH+](C)C,1,0
622
+ CC(CN1CC[NH+](CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O,1,0
623
+ CC(COc1ccccc1)[NH+](CCCl)Cc2ccccc2,1,0
624
+ CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O,1,0
625
+ CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],1,0
626
+ CC(=O)/N=c\1/n(nc(s1)S(=O)(=O)N)C,1,0
627
+ CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)OC(=O)C,1,0
628
+ CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=CC4=CC(=O)CC[C@@]34C)C,1,0
629
+ CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,1,0
630
+ CC(=O)[N-]S(=O)(=O)c1ccc(cc1)N,1,0
631
+ CC(=O)[O-],1,0
632
+ CC(=O)c1ccc(c(c1)OC)OCCC[NH+]2CCC(CC2)c3c4ccc(cc4on3)F,1,0
633
+ CC(=O)c1ccc(cc1)S(=O)(=O)[N-]C(=O)NC2CCCCC2,1,0
634
+ CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CC[NH+](CC4)CCO,1,0
635
+ CC(=O)CC(c1ccccc1)c2c(c3ccccc3oc2=O)[O-],1,0
636
+ CC(=O)CCc1ccc2cc(ccc2c1)OC,1,0
637
+ CC(=O)N(C)c1c(c(c(c(c1I)C(=O)NCC(=O)Nc2c(c(c(c(c2I)C(=O)[O-])I)C(=O)NCCO)I)I)C(=O)NC)I,1,0
638
+ CC(=O)N(CC(CN(c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)c2c(c(c(c(c2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I,1,0
639
+ CC(=O)N(CC(CO)O)c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I,1,0
640
+ CC(=O)N(CC(CO)O)c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCCO)I,1,0
641
+ CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCC[NH3+])O)O)O,1,0
642
+ CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl,0,1
643
+ CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3CO[C@](O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl,1,0
644
+ CC(=O)N[C@@H](CS)C(=O)[O-],1,0
645
+ CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)OS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O,1,0
646
+ CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)[O-])[NH+]=C(N)N,1,0
647
+ CC(=O)N[C@H](COC)C(=O)NCc1ccccc1,1,0
648
+ CC(=O)N[C@H]1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)OC)OC)OC)OC,1,0
649
+ CC(=O)Nc1c(c(c(c(c1I)C(=O)[O-])I)C(=O)NC)I,1,0
650
+ CC(=O)Nc1c(c(c(c(c1I)N(C)C(=O)C)I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I,1,0
651
+ CC(=O)Nc1c(c(c(c(c1I)NC(=O)C)I)C(=O)[O-])I,1,0
652
+ CC(=O)Nc1c(cc(c(c1I)C(=O)[O-])I)I,1,0
653
+ CC(=O)Nc1ccc(cc1)O,1,0
654
+ CC(=O)Nc1nnc(s1)S(=O)(=O)N,1,0
655
+ CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3CCOCC3,1,0
656
+ CC(=O)NCc1c(c(c(c(c1I)NC(=O)C)I)C(=O)[O-])I,1,0
657
+ CC(=O)NCCCS(=O)(=O)[O-],1,0
658
+ CC(=O)NO,1,0
659
+ CC(=O)O[C@@H]1[C@@H](Sc2ccccc2N(C1=O)CC[NH+](C)C)c3ccc(cc3)OC,1,0
660
+ CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)[NH+]5CCOCC5)C)C)[N+]6(CCCC6)CC=C,1,0
661
+ CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C,1,0
662
+ CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[NH+]4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C,1,0
663
+ CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C,1,0
664
+ CC(=O)O[C@H]1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N,0,1
665
+ CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4c5cccnc5)C)C,1,0
666
+ CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C5=CN=CC=C5)C)C,0,1
667
+ CC(=O)Oc1ccc(cc1)C(c2ccc(cc2)OC(=O)C)c3ccccn3,1,0
668
+ CC(=O)Oc1ccccc1C(=O)[O-],1,0
669
+ CC(=O)Oc1ccccc1C(=O)Nc2ncc(s2)[N+](=O)[O-],1,0
670
+ CC(=O)OC1=CC=CC=C1C(=O)O,0,1
671
+ CC(=O)OCC(CCn1cnc2c1nc(nc2)N)COC(=O)C,1,0
672
+ CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC6(O2)CCCC6,1,0
673
+ CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O,1,0
674
+ CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O,1,0
675
+ CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs3)SC1)C(=O)[O-],1,0
676
+ CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSc3ccncc3)SC1)C(=O)[O-],1,0
677
+ CC(=O)OCC[N+](C)(C)C,1,0
678
+ CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C,1,0
679
+ CC/C(=C(/CC)\c1ccc(cc1)OP(=O)([O-])[O-])/c2ccc(cc2)OP(=O)([O-])[O-],1,0
680
+ CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])C,1,0
681
+ CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)/[NH+]=C/N3CCCCCC3)C(=O)[O-])C,1,0
682
+ CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)NC(=O)N4CCNC4=O)C(=O)[O-])C,1,0
683
+ CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccccc3)C(=O)[O-])C(=O)[O-])C,1,0
684
+ CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)[NH3+])C(=O)[O-])C,1,0
685
+ CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)[O-])C,1,0
686
+ CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C,1,0
687
+ CC1(C([NH2+]C(S1)C(C(=O)NCCCCCC(=O)[O-])NC(=O)Cc2ccccc2)C(=O)[O-])C,1,0
688
+ CC1(C(=C)N(C2=CC=CC=C21)CCCCCC(=O)O)C,0,1
689
+ CC1(C(C1C(=O)OCc2cccc(c2)Oc3ccccc3)C=C(Cl)Cl)C,1,0
690
+ CC1(C(=O)N(C(=O)N1)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])C,1,0
691
+ CC1(C2(C(=O)/C(=C\c3ccc(cc3)/C=C/4\C(=O)C5(C(C4CC5)(C)C)CS(=O)(=O)[O-])/C1CC2)CS(=O)(=O)[O-])C,1,0
692
+ CC1(C2CCC(C2)C1(C)[NH2+]C)C,1,0
693
+ CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)[O-])[NH3+])/C(=O)[O-])C,1,0
694
+ CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)O,0,1
695
+ CC1(CC(=O)N(C1=O)C)c2ccccc2,1,0
696
+ CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C,1,0
697
+ CC12CC3CC(C1)(CC(C3)(C2)[NH3+])C,1,0
698
+ CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C,1,0
699
+ Cc1[nH+]cc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl,1,0
700
+ Cc1[nH]c2c(n1)-c3ccccc3N(CC2)C(=O)c4ccc(cc4)NC(=O)c5ccccc5c6ccccc6,1,0
701
+ Cc1c(c(c(c(c1C(=O)[O-])I)NC(=O)C)I)C(=O)NC,1,0
702
+ CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC,1,0
703
+ CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc3c2non3)C(=O)OC,1,0
704
+ CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC,1,0
705
+ CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)c2ccccc2[N+](=O)[O-])C(=O)OC,1,0
706
+ CC1=C(C(C(=C(N1)C)C(=O)OCC[NH+](C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC,1,0
707
+ Cc1c(c(c(cn1)CO)CO)O,1,0
708
+ Cc1c(c(c(cn1)COP(=O)([O-])[O-])C[NH+](CCN(Cc2c(cnc(c2O)C)COP(=O)([O-])[O-])CC(=O)[O-])CC(=O)[O-])O,1,0
709
+ CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C,1,0
710
+ CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C,1,0
711
+ CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C,1,0
712
+ CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)[O-])/C)/C,1,0
713
+ CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C,1,0
714
+ CC1=C(C(=CC=C1)C)N(CC(=O)NC2=CC=C(C=C2)C3=NOC=N3)C(=O)C4CCS(=O)(=O)CC4,0,1
715
+ CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C,0,1
716
+ Cc1c(c(no1)c2c(cccc2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-],1,0
717
+ Cc1c(c(no1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N,1,0
718
+ Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-],1,0
719
+ CC1=C(C(=O)C2=C(C1=O)[NH+]3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)[NH3+],1,0
720
+ CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N,0,1
721
+ CC1=C(C(=O)c2ccccc2C1=O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C,1,0
722
+ CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C/C=C,1,0
723
+ Cc1c(c(=O)n2c(n1)C(CCC2)O)CC[NH+]3CCC(CC3)c4c5ccc(cc5on4)F,1,0
724
+ Cc1c(c(=O)n2c(n1)CCCC2)CC[NH+]3CCC(CC3)c4c5ccc(cc5on4)F,1,0
725
+ Cc1c(c2c(c(c1O)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C,1,0
726
+ Cc1c(c2c(c(c1O)C)CCC(O2)(C)COc3ccc(cc3)CC4C(=O)[N-]C(=O)S4)C,1,0
727
+ Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)Nc(c2O)c(c3O)/C=N/N5CC[NH+](CC5)C)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O,1,0
728
+ Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)Nc(c2O)c(c3O)/C=N/N5CC[NH+](CC5)C6CCCC6)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O,1,0
729
+ Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)[O-],1,0
730
+ CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO,0,1
731
+ Cc1c(cc(c(=O)[nH]1)C#N)c2ccncc2,1,0
732
+ CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5,0,1
733
+ CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5,0,1
734
+ CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5,0,1
735
+ CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.CS(=O)(=O)O,0,1
736
+ Cc1c(cc2cc3c(c(c2c1O)[O-])C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O[C@H]5C[C@H]([C@H]([C@H](O5)C)O)O[C@H]6C[C@]([C@@H]([C@H](O6)C)O)(C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O,1,0
737
+ Cc1c(ccc(c1)c2cc(c(cc2)N/N=C\3/C(=O)c4c(cc(cc4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)C)N/N=C\5/C(=O)c6c(cc(cc6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N,1,0
738
+ Cc1c(ccc2c1c(nc(n2)N)N)CNc3cc(c(c(c3)OC)OC)OC,1,0
739
+ Cc1c(ccc2c1oc(=O)c(c2[O-])NC(=O)c3ccc(c(c3)CC=C(C)C)O)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O,1,0
740
+ Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[NH+]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O,1,0
741
+ Cc1c(ccnc1C[S@@](=O)c2[nH]c3ccccc3n2)OCC(F)(F)F,1,0
742
+ Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)OCC(F)(F)F,1,0
743
+ Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)OCCCOC,1,0
744
+ Cc1c(cno1)C(=O)Nc2ccc(cc2)C(F)(F)F,1,0
745
+ CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)[NH3+])SC1)C(=O)[O-],1,0
746
+ Cc1c(nc(nc1N)[C@H](CC(=O)N)[NH2+]C[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCC[S+](C)C)O,1,0
747
+ Cc1c(nc[nH]1)CN2CCc3c(c4ccccc4n3C)C2=O,1,0
748
+ Cc1c(nc[nH]1)CSCCN/C(=N/C#N)/NC,1,0
749
+ Cc1c(noc1[N-]S(=O)(=O)c2ccc(cc2)N)C,1,0
750
+ Cc1c(noc1N(C(=O)C)S(=O)(=O)c2ccc(cc2)N)C,1,0
751
+ Cc1c(=O)c2cccc(c2oc1c3ccccc3)C(=O)OCC[NH+]4CCCCC4,1,0
752
+ CC1C(OCC[NH2+]1)c2ccccc2,1,0
753
+ Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)[O-],1,0
754
+ Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO,1,0
755
+ CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)OC(C)(C)C)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)OC)C)OC,1,0
756
+ Cc1c2c(c(c(c1OC)C/C=C(\C)/CCC(=O)OCC[NH+]3CCOCC3)[O-])C(=O)OC2,1,0
757
+ Cc1c2c(cc(c1F)N3CC[NH2+]C(C3)C)n(cc(c2=O)C(=O)[O-])C4CC4,1,0
758
+ Cc1c2cc3c(c(c([nH]3)cc4nc(cc5nc(cc(c1C(C)O)[nH]2)C(=C5CCC(=O)[O-])C)C(=C4C)CCC(=O)[O-])C)C(C)OC(C)c6c(c7cc8c(c(c([nH]8)cc9nc(cc1nc(cc6[nH]7)C(=C1CCC(=O)[O-])C)C(=C9C)CCC(=O)[O-])C)C(C)O)C,1,0
759
+ Cc1c2cc3nc(cc4[nH]c(cc5nc(cc(c1CCC(=O)[O-])[nH]2)C(=C5C)CCC(=O)OC)[C@]6(C4=CC=C([C@H]6C(=O)OC)C(=O)OC)C)C(=C3C=C)C,1,0
760
+ Cc1c[nH]nc1,1,0
761
+ Cc1cc([nH]c1/C=C\2/c3ccccc3NC2=O)C,1,0
762
+ Cc1cc(c(c(c1CC2=[NH+]CCN2)C)O)C(C)(C)C,1,0
763
+ Cc1cc(c(c(c1NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])C)Br)C,1,0
764
+ Cc1cc(c(c(c1OC(=O)C)C)C)OCC(C[NH2+]C(C)C)O,1,0
765
+ Cc1cc(c(n1c2ccccc2)C)/C=C/c3ccc4cc(ccc4[n+]3C)N(C)C,1,0
766
+ Cc1cc(c2ccccc2c1OP(=O)([O-])[O-])OP(=O)([O-])[O-],1,0
767
+ Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N,1,0
768
+ Cc1cc(n(c(=O)c1)[O-])C2CCCCC2,1,0
769
+ Cc1cc(nc(n1)O[C@H](C(=O)[O-])C(c2ccccc2)(c3ccccc3)OC)C,1,0
770
+ Cc1cc(no1)C(=O)NNCc2ccccc2,1,0
771
+ Cc1cc(=O)oc2c1cc3cc(oc3c2C)C,1,0
772
+ Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)[O-])C(CCC2(C)C)(C)C,1,0
773
+ Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O,1,0
774
+ Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O,1,0
775
+ Cc1cc2c(cc1C)N3C=N2[Co]456(N7=C8[C@H](C(C7=CC9=N4C(=C(C1=N5[C@@]([C@@H]2N6C(=C8C)[C@@]([C@H]2CC(=O)N)(CCC(=O)NC[C@H](OP(=O)(O[C@@H]2[C@H](O[C@H]3[C@@H]2O)CO)O)C)C)([C@@]([C@@H]1CCC(=O)N)(C)CC(=O)N)C)C)[C@@]([C@@H]9CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N)C#N,1,0
776
+ Cc1cc2c(s1)Nc3ccccc3[NH+]=C2N4CC[NH+](CC4)C,1,0
777
+ CC1Cc2ccccc2N1NC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl,1,0
778
+ C=C1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CC[NH+]3CC6CC6)O)O,1,0
779
+ Cc1ccc(c(c1)[C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)O,1,0
780
+ Cc1ccc(c(c1)OCCCC(C)(C)C(=O)[O-])C,1,0
781
+ Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)[O-])Cl,1,0
782
+ Cc1ccc(c2c1oc-3c(c(=O)c(c(c3n2)C(=O)NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CCCN5C(=O)C(NC4=O)C(C)C)C)C)C(C)C)C)N)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C,1,0
783
+ Cc1ccc(cc1)/C(=C\C[NH+]2CCCC2)/c3cccc(n3)/C=C/C(=O)[O-],1,0
784
+ Cc1ccc(cc1)/C(=C\C[NH+]2CCCC2)/c3ccccn3,1,0
785
+ Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)[O-])[N+](=O)[O-],1,0
786
+ Cc1ccc(cc1)C(=O)c2ccc(n2C)CC(=O)[O-],1,0
787
+ Cc1ccc(cc1)c2c(n3cc(ccc3n2)C)CC(=O)N(C)C,1,0
788
+ CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F,1,1
789
+ Cc1ccc(cc1)N(CC2=[NH+]CCN2)c3cccc(c3)O,1,0
790
+ Cc1ccc(cc1)S(=O)(=O)[N-]C(=O)N[NH+]2CCCCCC2,1,0
791
+ Cc1ccc(cc1C)n2c(=O)c(c([nH]2)C)N/N=C/3\C=CC=C(C3=O)c4cccc(c4)C(=O)[O-],1,0
792
+ Cc1ccc(cc1S(=O)(=O)N)Nc2nccc(n2)N(C)c3ccc4c(n(nc4c3)C)C,1,0
793
+ Cc1cccc(c1)C[NH+]2CCN(CC2)C(c3ccccc3)c4ccc(cc4)Cl,1,0
794
+ Cc1cccc(c1)Nc2ccncc2S(=O)(=O)[N-]C(=O)NC(C)C,1,0
795
+ Cc1cccc(c1C)Nc2ccccc2C(=O)[O-],1,0
796
+ Cc1cccc(c1NC(=O)C(C)[NH3+])C,1,0
797
+ Cc1cccc(c1NC(=O)C2CCCC[NH+]2C)C,1,0
798
+ Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CC[NH+](CC4)CCO)Cl,1,0
799
+ Cc1cccc(c1NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])C,1,0
800
+ Cc1cccc(c1NC(=O)C[NH+]2CCN(CC2)CC(COc3ccccc3OC)O)C,1,0
801
+ Cc1cccc(c1OCC(C)[NH3+])C,1,0
802
+ Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C,1,0
803
+ Cc1ccccc1C(c2ccccc2)OCC[NH+](C)C,1,0
804
+ Cc1ccccc1C(=O)Nc2ccc(c(c2)C)C(=O)N3CCCC(c4c3ccc(c4)Cl)O,1,0
805
+ Cc1ccccc1N2C(Nc3cc(c(cc3C2=O)S(=O)(=O)N)Cl)C,1,0
806
+ Cc1ccccc1N2CC[NH+](CC2)CCc3nnc4n3CCCC4,1,0
807
+ Cc1ccccc1O[C@H](CC[NH2+]C)c2ccccc2,1,0
808
+ Cc1ccccc1S(=O)(=O)[N-]C(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)OC5CCCC5)C,1,0
809
+ Cc1ccn2c(c1)nc3c2c4c(c5c3c6c(c(c5O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N4)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O,1,0
810
+ Cc1ccnc(n1)[N-]S(=O)(=O)c2ccc(cc2)N,1,0
811
+ Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4,1,0
812
+ Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-],1,0
813
+ Cc1cn(c(=O)[nH]c1=O)[C@H]2C=C[C@H](O2)CO,1,0
814
+ CC1CN(CC[NH2+]1)c2c(cc3c(c2OC)n(cc(c3=O)C(=O)[O-])C4CC4)F,1,0
815
+ Cc1cnc(c(c1OC)C)CS(=O)c2[nH]c3cc(ccc3n2)OC,1,0
816
+ Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)[N-]C(=O)NC3CCCCC3,1,0
817
+ Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O,1,0
818
+ Cc1nc(cs1)/C=C(\C)/[C@@H]2C[C@H]3[C@](O3)(CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)N2)O)(C)C)C)O)C)C,1,0
819
+ Cc1ncc(n1CCO)[N+](=O)[O-],1,0
820
+ Cc1nnc(o1)C(=O)NC(C)(C)c2nc(c(c(=O)n2C)[O-])C(=O)NCc3ccc(cc3)F,1,0
821
+ Cc1nnc(s1)[N-]S(=O)(=O)c2ccc(cc2)N,1,0
822
+ Cc1nnc(s1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)[O-],1,0
823
+ Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl,1,0
824
+ Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4Cl)Cl,1,0
825
+ CC1=NS(=O)(=O)c2cc(ccc2N1)Cl,1,0
826
+ CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccc(c(c5c4)C[NH+](C)C)O)O,1,0
827
+ CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,0,1
828
+ CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O,0,1
829
+ CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O,1,0
830
+ CC[C@@H]([C@H](C)O)n1c(=O)n(cn1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5C[C@](OC5)(Cn6cncn6)c7ccc(cc7F)F,1,0
831
+ CC[C@@H](C(C[C@H](C)[NH+](C)C)(c1ccccc1)c2ccccc2)OC(=O)C,1,0
832
+ CC[C@@H](C(=O)N)N1CCCC1=O,1,0
833
+ CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](C[NH+]3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O,1,0
834
+ CC[C@@H](c1cccc(c1)O)[C@@H](C)C[NH+](C)C,1,0
835
+ CC[C@@H](CO)[NH2+]CCN[C@@H](CC)CO,1,0
836
+ CC[C@@H](CO)NC(=O)[C@H]1C[NH+]([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C,1,0
837
+ CC[C@@H]1/C=C(\\C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)/C,1,0
838
+ CC[C@@H]1[C@@]([C@@H]([C@H]([NH+](C[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)O)C)C)C)O)(C)O,1,0
839
+ CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O,1,0
840
+ CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)OC)C)C)O)(C)O,1,0
841
+ CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC(C(=O)CC3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CS[C@@H]6C[NH+]7CCC6CC7)Cc8ccc(cc8)N(C)C)C,1,0
842
+ CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,1,0
843
+ CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C/C(=N/O)/CC[C@H]34,1,0
844
+ CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,1,0
845
+ CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C)CCC4=C/C(=N/O)/CC[C@H]34,1,0
846
+ CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C,1,0
847
+ CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O)[NH3+])C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,1,0
848
+ CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O,1,0
849
+ CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C,1,1
850
+ CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)[NH+](C)C,1,0
851
+ CC[N+](C)(C)c1cccc(c1)O,1,0
852
+ CC[N+](C)(C)Cc1ccccc1Br,1,0
853
+ CC[N+](C)(CC)CCOC(=O)C(c1ccccc1)(C2CCCCC2)O,1,0
854
+ CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3c1cccc3,1,0
855
+ CC[N+](CC)(CC)CCC(c1ccccc1)(C2CCCCC2)O,1,0
856
+ CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc2ccccc2Cl,1,0
857
+ CC[NH+](CC)C(C)C(=O)c1ccccc1,1,0
858
+ CC[NH+](CC)C(C)CN1c2ccccc2Sc3c1cccc3,1,0
859
+ CC[NH+](CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O,1,0
860
+ CC[NH+](CC)CC(=O)Nc1c(cccc1C)C,1,0
861
+ CC[NH+](CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O,1,0
862
+ CC[NH+](CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl,1,0
863
+ CC[NH+](CC)CCCC(C)Nc1cc[nH+]c2c1ccc(c2)Cl,1,0
864
+ CC[NH+](CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl,1,0
865
+ CC[NH+](CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC2=O)F)C,1,0
866
+ CC[NH+](CC)CCNC(=O)c1cc(c(cc1OC)N)Cl,1,0
867
+ CC[NH+](CC)CCOC(=O)C1(CCCCC1)C2CCCCC2,1,0
868
+ CC[NH+](CC)CCOC(=O)c1ccc(cc1)N,1,0
869
+ CC[NH+](CC)CCOC(=O)c1ccc(cc1Cl)N,1,0
870
+ CC[NH+](CC)CCOc1ccc(cc1)/C(=C(/c2ccccc2)\Cl)/c3ccccc3,1,0
871
+ CC[NH+](CCCC(C)Nc1cc[nH+]c2c1ccc(c2)Cl)CCO,1,0
872
+ CC[NH2+][C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)[NH2+]C)O)O)O[C@@H]3[C@@H](CC=C(O3)C[NH3+])[NH3+])[NH3+],1,0
873
+ CC[NH2+][C@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC,1,0
874
+ CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)[O-],1,0
875
+ CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C,1,0
876
+ CCC(/C=C/Cl)(C#C)O,1,0
877
+ CCC(C(c1ccc(c(c1)O)O)O)[NH2+]C(C)C,1,0
878
+ CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C,1,0
879
+ CCC(C)(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5c6cccc7c6c(c[nH]7)CC5[NH+](C4)C)O,1,0
880
+ CCC(C)C(C)(COC(=O)N)COC(=O)N,1,0
881
+ CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)[O-],1,0
882
+ CCC(C)C1(C(=O)NC(=O)NC1=O)CC,1,0
883
+ CCC(C)C1(C(=O)NC(=O)NC1=O)CC=C,1,0
884
+ CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCC[NH3+])NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)[NH3+])CC(=O)N)CC(=O)[O-])CC3C=NC=[NH+]3)Cc4ccccc4,1,0
885
+ CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)Cc2ccc(cc2)O)[NH3+])C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)C(C)O,1,0
886
+ CCC(C)CCCCC(=O)NC(CC[NH3+])C(=O)NC(C(C)O)C(=O)NC(CC[NH3+])C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC[NH3+])Cc2ccccc2)CC(C)C)CC[NH3+])CC[NH3+])C(C)O,1,0
887
+ CCC(C)n1c(=O)n(cn1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5CO[C@](O5)(Cn6cncn6)c7ccc(cc7Cl)Cl,1,0
888
+ CCC(c1ccccc1)c2c(c3ccccc3oc2=O)[O-],1,0
889
+ CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)OCC,1,0
890
+ CCC(Cc1c(cc(c(c1I)N)I)I)C(=O)[O-],1,0
891
+ CCC(=O)[C@]1([C@@H](CC2[C@@]1(C[C@@H](C3C2CCC4=CC(=O)C=C[C@]34C)O)C)C)C,1,0
892
+ CCC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c2ccccc2,1,0
893
+ CCC(=O)c1ccc2c(c1)N(c3ccccc3S2)CC(C)[NH+](C)C,1,0
894
+ CCC(=O)N(c1ccccc1)C2(CC[NH+](CC2)CCc3cccs3)COC,1,0
895
+ CCC(=O)N(c1ccccc1)C2(CC[NH+](CC2)CCn3c(=O)n(nn3)CC)COC,1,0
896
+ CCC(=O)N(c1ccccc1)C2CC[NH+](CC2)CCc3ccccc3,1,0
897
+ CCC(=O)NCC[C@@H]1CCc2c1c3c(cc2)OCC3,1,0
898
+ CCC(=O)O[C@@]1([C@H](CC2C1(CC([C@]3(C2C[C@@H](C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)CCl,1,0
899
+ CCC(=O)O[C@](Cc1ccccc1)(c2ccccc2)[C@H](C)C[NH+](C)C,1,0
900
+ CCC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)[NH+]5CCCCC5)C)C)[N+]6(CCCCC6)CC=C,1,0
901
+ CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)C)C)C,1,0
902
+ CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,1,0
903
+ CCC(=O)OCCNC(=O)C[n+]1ccccc1,1,0
904
+ CCC1(C(=O)C(CNC1=O)C)CC,1,0
905
+ CCC1(C(=O)N(C(=O)N1)C)c2ccccc2,1,0
906
+ CCC1(C(=O)N(C(=O)O1)C)C,1,0
907
+ CCC1(C(=O)NC(=O)CS1)c2ccccc2,1,0
908
+ CCC1(C(=O)NC(=O)N(C1=O)C)CC,1,0
909
+ CCC1(C(=O)NCNC1=O)c2ccccc2,1,0
910
+ CCC1(CC(=O)NC1=O)C,1,0
911
+ CCC1(CCC(=O)NC1=O)c2ccc(cc2)N,1,0
912
+ CCc1c(c(c(c(c1Cl)[O-])Cl)O)C(=O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)OC)OC/C/3=C\\C=C\\C[C@@H](/C(=C/[C@@H]([C@H](/C(=C/C(=C/C[C@H](OC3=O)[C@@H](C)O)/C)/C)O[C@H]4[C@H]([C@H]([C@@H](C(O4)(C)C)OC(=O)C(C)C)O)O)CC)/C)O)C,1,0
913
+ CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl,1,0
914
+ C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)[O-])/c3csc(n3)N)SC1)C(=O)[O-],1,0
915
+ CCc1c2cc(ccc2nc-3c1Cn4c3cc5c(c4=O)COC(=O)[C@@]5(CC)O)OC(=O)N6CCC(CC6)[NH+]7CCCCC7,1,0
916
+ CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7,0,1
917
+ CCc1cc(ccn1)C(=S)N,1,0
918
+ CCc1cc2c(cc1CC)CC(C2)[NH2+]C[C@@H](c3ccc(c4c3ccc(=O)[nH]4)O)O,1,0
919
+ CCC1=CC2C[C@@](c3c(c4ccccc4[nH]3)C[NH+](C2)C1)(c5cc6c(cc5OC)N([C@@H]7[C@]68CC[NH+]9[C@H]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC,1,0
920
+ CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)[N-]C(=O)S3,1,0
921
+ CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)[O-],1,0
922
+ CCc1nn(c(=O)n1CCOc2ccccc2)CCC[NH+]3CCN(CC3)c4cccc(c4)Cl,1,0
923
+ CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5,1,0
924
+ CCC[C@@H](C(=O)OCC)[NH2+][C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-],1,0
925
+ CCC[C@@H]1C[C@H]([NH+](C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O,1,0
926
+ CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)c2cccc(c2)[N-]S(=O)(=O)c3ccc(cn3)C(F)(F)F)[O-])CCc4ccccc4,1,0
927
+ CCC[NH+](CC)C(CC)C(=O)Nc1c(cccc1C)C,1,0
928
+ CCC[NH+](CCC)CCc1cccc2c1CC(=O)N2,1,0
929
+ CCC[NH+](CCc1cccs1)[C@H]2CCc3c(cccc3O)C2,1,0
930
+ C=CC[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O,1,0
931
+ C=CC[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc4c3cc(cc4)O,1,0
932
+ CCC[NH+]1CCCC[C@H]1C(=O)Nc2c(cccc2C)C,1,0
933
+ CCC[NH2+][C@H]1CCc2c(sc(n2)N)C1,1,0
934
+ CCC[NH2+]C(C)C(=O)Nc1c(csc1C(=O)OC)C,1,0
935
+ CCC[NH2+]CC(COc1ccccc1C(=O)CCc2ccccc2)O,1,0
936
+ CCCC(C)(COC(=O)N)COC(=O)N,1,0
937
+ CCCC(C)(COC(=O)N)COC(=O)NC(C)C,1,0
938
+ CCCC(C)C1(C(=O)NC(=[NH+]C1=O)S)CC=C,1,0
939
+ CCCC(C)C1(C(=O)NC(=O)NC1=O)CC,1,0
940
+ CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C,1,0
941
+ CCCC(C)C1(C(=O)NC(=S)NC1=O)CC,1,0
942
+ CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C,1,0
943
+ CCCC(=O)Nc1c(cc(c(c1I)CC(CC)C(=O)[O-])I)I,1,0
944
+ CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C,1,0
945
+ CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO,1,0
946
+ CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)COC(=O)CC,1,0
947
+ CCCc1c2c(c(=O)[nH]c(n2)c3cc(ccc3OCC)S(=O)(=O)N4CC[NH+](CC4)C)n(n1)C,1,0
948
+ CCCc1c2c(cc3c1oc(cc3=O)C(=O)[O-])c(=O)cc(n2CC)C(=O)[O-],1,0
949
+ CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[n-]nn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O,1,0
950
+ CCCc1nc(c2n1[nH]c(nc2=O)c3cc(ccc3OCC)S(=O)(=O)N4CC[NH+](CC4)CC)C,1,0
951
+ CCCc1nc2c(cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)[O-])c5nc6ccccc6n5C)C,1,0
952
+ CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C,1,0
953
+ CCCC[NH+](CCCC)CC(c1cc(cc\2c1-c3ccc(cc3/C2=C/c4ccc(cc4)Cl)Cl)Cl)O,1,0
954
+ CCCC[NH+](CCCC)CCC(c1cc2c(cc(cc2Cl)Cl)c3c1ccc(c3)C(F)(F)F)O,1,0
955
+ CCCC[NH+]1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O,1,0
956
+ CCCC[NH+]1CCCC[C@H]1C(=O)Nc2c(cccc2C)C,1,0
957
+ CCCC[NH+]1CCCCC1C(=O)Nc2c(cccc2C)C,1,0
958
+ CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O,1,0
959
+ CCCCC(CC)COC(=O)C(=C(c1ccccc1)c2ccccc2)C#N,1,0
960
+ CCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO,1,0
961
+ CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCc4c3ccc(c4)O)C,1,0
962
+ CCCCC(=O)OCC(=O)[C@@]1(Cc2c(c(c3c(c2[O-])C(=O)c4cccc(c4C3=O)OC)[O-])[C@H](C1)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O,1,0
963
+ CCCCc1[nH+]cc(n1Cc2ccc(cc2)C(=O)[O-])/C=C(\Cc3cccs3)/C(=O)[O-],1,0
964
+ CCCCc1c(c2cc(ccc2o1)NS(=O)(=O)C)C(=O)c3ccc(cc3)OCCC[NH+](CCCC)CCCC,1,0
965
+ CCCCc1c(=O)n(n(c1=O)c2ccccc2)c3ccccc3,1,0
966
+ CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O)O,1,0
967
+ CCCCC[C@H](CC[C@H]1[C@@H]2Cc3cccc(c3C[C@@H]2C[C@@H]1O)OCC(=O)[O-])O,1,0
968
+ CCCCC[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],1,0
969
+ CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C,1,0
970
+ CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O,1,0
971
+ CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=O)CC3)(C)C)O,1,0
972
+ CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,1,0
973
+ CCCCCCC(=O)OCCN1CC[NH+](CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F,1,0
974
+ CCCCCCC[NH+](CC)CCCC(c1ccc(cc1)NS(=O)(=O)C)O,1,0
975
+ CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC(C)C)O)O,1,0
976
+ CCCCCCCC(=O)OCC(CO)O,1,0
977
+ CCCCCCCC/C=C\CCCCCCCC(=O)[O-],1,0
978
+ CCCCCCCCc1ccc(cc1)CCC(CO)(CO)[NH3+],1,0
979
+ CCCCCCCCC[NH+]1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O,1,0
980
+ CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCC[NH3+])CC(=O)[O-])C)CC(=O)[O-])CO)[C@H](C)CC(=O)[O-])CC(=O)c4ccccc4N)C,1,0
981
+ CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C,1,0
982
+ CCCCCCCCCC(=O)OCCN1CC[NH+](CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F,1,0
983
+ CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO,1,0
984
+ CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1,1,0
985
+ CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,1,0
986
+ CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1SC)C(C(C)Cl)NC(=O)[C@@H]2C[C@H](C[NH+]2C)CCC)O)O,1,0
987
+ CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCn2c1nc(c(c2=O)CC[NH+]3CCC(CC3)c4c5ccc(cc5on4)F)C,1,0
988
+ CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C,1,0
989
+ CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(cc1)OC)c2ncccn2,1,0
990
+ CCCCCCCCCCCCCCCCCCCCCCO,1,0
991
+ CCCCCCCCCCCCCCCCO,1,0
992
+ CCCCCCCCCCCCCCOS(=O)(=O)[O-],1,0
993
+ CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,1,0
994
+ CCCCCCCCCCNCC[NH2+][C@]1(C[C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(c(c9O)C[NH2+]CP(=O)([O-])[O-])O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)[O-])O)CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)CO)O)O)C,1,0
995
+ CCCCCCOC(=O)/[NH+]=C(\c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)/N,1,0
996
+ CCCCCCOC(=O)CCC(=O)C[NH3+],1,0
997
+ CCCCCNC(=[NH2+])N/N=C/c1c[nH]c2c1cc(cc2)OC,1,0
998
+ CCCCCOC(=O)Nc1c(cn(c(=O)n1)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O)F,1,0
999
+ CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O,0,1
1000
+ CCCCCOc1ccc(cc1)c2cc(no2)c3ccc(cc3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](c7ccc(c(c7)OS(=O)(=O)[O-])O)O)O)[C@@H](CC(=O)N)O)C)O)O)O,1,0
1001
+ CCCCCOc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](c7ccc(cc7)O)O)O)[C@@H](C)O)C)O)O)O,1,0
1002
+ CCCCN1C(=O)[C@H](NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)[C@@H](C5CCCCC5)O,0,1
1003
+ CCCCNC(=O)[N-]S(=O)(=O)c1ccc(cc1)C,1,0
1004
+ CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)[O-],1,0
1005
+ CCCCNc1ccc(cc1)C(=O)OCC[NH+](C)C,1,0
1006
+ CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC,1,0
1007
+ CCCCOc1cc(c2ccccc2n1)C(=O)NCC[NH+](CC)CC,1,0
1008
+ CCCCOc1cc(ccc1N)C(=O)OCC[NH+](CC)CC,1,0
1009
+ CCCCOc1ccc(cc1)C(=O)CC[NH+]2CCCCC2,1,0
1010
+ CCCCOc1ccc(cc1)OCCC[NH+]2CCOCC2,1,0
1011
+ CCCCS(=O)(=O)N[C@@H](Cc1ccc(cc1)OCCCCC2CC[NH2+]CC2)C(=O)[O-],1,0
1012
+ CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)[O-],1,0
1013
+ CCCOC(=O)Cn1cc(c(=O)c(c1)I)I,1,0
1014
+ CCCOc1cc(ccc1C(=O)OCC[NH+](CC)CC)N,1,0
1015
+ CCCOc1ccc(cc1N)C(=O)OCC[NH+](CC)CC,1,0
1016
+ CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=NC=C(C=C23)C4=CC=C(C=C4)Cl)F,0,1
1017
+ CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)Cl)F,1,0
1018
+ CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,1,0
1019
+ CCCSc1nc(c2c(n1)n(nn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4c5ccc(c(c5)F)F,1,0
1020
+ CCN(C)C(=O)Oc1cccc(c1)[C@H](C)[NH+](C)C,1,0
1021
+ CCN(c1cccc(c1)c2ccnc3n2ncc3C#N)C(=O)C,1,0
1022
+ CCN(c1ccccc1C)C(=O)/C=C/C,1,0
1023
+ CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O)[O-])[N+](=O)[O-])/C#N,1,0
1024
+ CCN(CC)C(=O)[C@@]1(C[C@@H]1C[NH3+])c2ccccc2,1,0
1025
+ CCN(CC)C(=O)C1C[NH+]2CCc3cc(c(cc3C2CC1OC(=O)C)OC)OC,1,0
1026
+ CCN(CC)C(=O)N1CC[NH+](CC1)C,1,0
1027
+ CCN(CC)C(=S)SSC(=S)N(CC)CC,1,0
1028
+ CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3cc(ccc3S(=O)(=O)[O-])S(=O)(=O)[O-],1,0
1029
+ CCN(CC)CC(=O)NC1=C(C=CC=C1C)C,0,1
1030
+ CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C,0,1
1031
+ CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc3nc(co3)C2=O)O)/C)C)C(C)C,1,0
1032
+ CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2,1,0
1033
+ CCN1C(=O)C(NC1=O)c2ccccc2,1,0
1034
+ CCn1c2cc3c(cc2c(=O)c(n1)C(=O)[O-])OCO3,1,0
1035
+ CCn1cc(c(=O)c2c1nc(c(c2)F)N3CC[NH2+]CC3)C(=O)[O-],1,0
1036
+ CCn1cc(c(=O)c2c1nc(cc2)C)C(=O)[O-],1,0
1037
+ CCn1ccc(nc1=O)[N-]S(=O)(=O)c2ccc(cc2)N,1,0
1038
+ C=CN1CCCC1=O,1,0
1039
+ CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSc5nnnn5C)C(=O)[O-],1,0
1040
+ CCNC(=[NH+]CCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH+]=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C)NCC,1,0
1041
+ CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@@H]6CCC(=O)N6,1,0
1042
+ CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2cn(cn2)Cc3ccccc3)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@@H]8CCC(=O)N8,1,0
1043
+ CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCc2ccccc2)O)O)O,1,0
1044
+ CCO,1,0
1045
+ CCO/N=C(/c1nc(sn1)NP(=O)([O-])[O-])\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)Sc4nc(cs4)c5cc[n+](cc5)C)C(=O)[O-],1,0
1046
+ CCOC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/c1c(cc(c(c1C)C)OC)C,1,0
1047
+ CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)[O-],1,0
1048
+ CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)[O-],1,0
1049
+ CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)[O-])SCCS3,1,0
1050
+ CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2Cc3cc(c(cc3C[C@H]2C(=O)[O-])OC)OC,1,0
1051
+ CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)[O-],1,0
1052
+ CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2CCC[C@H]2C(=O)[O-],1,0
1053
+ CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@H]2CCc3ccccc3N(C2=O)CC(=O)[O-],1,0
1054
+ CCOC(=O)C(C)(C)Oc1ccc(cc1)Cl,1,0
1055
+ CCOC(=O)C1(CC[NH+](CC1)C)c2ccccc2,1,0
1056
+ CCOC(=O)C1(CC[NH+](CC1)CCC(C#N)(c2ccccc2)c3ccccc3)c4ccccc4,1,0
1057
+ CCOC(=O)C1(CC[NH+](CC1)CCc2ccc(cc2)N)c3ccccc3,1,0
1058
+ CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C,1,0
1059
+ CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCC[NH3+],1,0
1060
+ CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)C)F,1,0
1061
+ CCOC(=O)c1ccc(nc1)C#Cc2ccc3c(c2)C(CCS3)(C)C,1,0
1062
+ CCOC(=O)c1cncn1C(C)c2ccccc2,1,0
1063
+ CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1,0
1064
+ CCOC(=O)CCCCCCCCC(C)c1ccccc1I,1,0
1065
+ CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1,1,0
1066
+ CCOC(=O)Nc1ccc(cc1N)NCc2ccc(cc2)F,1,0
1067
+ CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](c3ccccc3)[NH3+])(C)C,1,0
1068
+ CCOC1=CC=C(C=C1)C2=CC(=CN2C3=CC=C(C=C3)S(=O)(=O)N)C,0,1
1069
+ CCOc1ccc(cc1)CC(CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],1,0
1070
+ CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-],1,0
1071
+ CCOc1nc2cccc(c2n1Cc3ccc(cc3)c4ccccc4c5[nH]oc(=O)n5)C(=O)OCc6c(oc(=O)o6)C,1,0
1072
+ CCOCCn1c2ccccc2nc1N3CCC[NH+](CC3)C,1,0
1073
+ CCOCCP(CCOCC)CCP(CCOCC)CCOCC,1,0
1074
+ CCOP(=O)(OCC)SCC[N+](C)(C)C,1,0
1075
+ CCP(=[Au]S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(CC)CC,1,0
1076
+ CCSc1ccc2c(c1)N(c3ccccc3S2)CCCN4CC[NH+](CC4)C,1,0
1077
+ Cl[201Tl],1,0
1078
+ Cl[Cr](Cl)Cl,1,0
1079
+ Cl[Cu]Cl,1,0
1080
+ Cl[Mn]Cl,1,0
1081
+ Cl[Zn]Cl,1,0
1082
+ CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O,1,0
1083
+ CN(C)/C=[NH+]/c1c(cc(c(c1I)CCC(=O)[O-])I)I,1,0
1084
+ CN(C)/N=N/c1c(nc[nH]1)C(=O)N,1,0
1085
+ CN(C)C(=[NH2+])NC(=[NH2+])N,1,0
1086
+ CN(C)C(=O)C(CC[NH+]1CCC(CC1)(c2ccc(cc2)Cl)O)(c3ccccc3)c4ccccc4,1,0
1087
+ CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C,1,0
1088
+ CN(C)c1nc(nc(n1)N(C)C)N(C)C,1,0
1089
+ CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O,0,1
1090
+ CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,0,1
1091
+ CN(C)N/N=C/1\C(=NC=N1)C(=O)N,0,1
1092
+ CN(c1c(c(c(c(c1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)c2c(c(c(c(c2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I,1,0
1093
+ CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,0,1
1094
+ CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc2cccc(c2)[N+](C)(C)C,1,0
1095
+ CN(CCCNC(=O)C1CCCO1)c2nc3cc(c(cc3c(n2)N)OC)OC,1,0
1096
+ CN(CCOc1ccc(cc1)CC2C(=O)[N-]C(=O)S2)c3ccccn3,1,0
1097
+ CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3,0,1
1098
+ CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.C(=C\C(=O)O)\C(=O)O,0,1
1099
+ CN/C(=[NH+]\C)/NCc1ccccc1,1,0
1100
+ CN/C(=C\[N+](=O)[O-])/[NH2+]CCSCc1ccc(o1)C[NH+](C)C,1,0
1101
+ CN1C(=C(c2ccccc2S1(=O)=O)O)C(=O)Nc3ccccn3,1,0
1102
+ Cn1c(nc(=O)c(=O)[nH]1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/c4csc(n4)N)SC2)C(=O)[O-],1,0
1103
+ CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CCl,1,0
1104
+ CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F,1,0
1105
+ Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(c4ccc(cc4)O)C(=O)[O-])OC)OC2)C(=O)[O-],1,0
1106
+ Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)[O-])S4)OC)SC2)C(=O)[O-],1,0
1107
+ Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-],1,0
1108
+ Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/c4csc(n4)N)SC2)C(=O)[O-],1,0
1109
+ Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](c4ccccc4)O)SC2)C(=O)[O-],1,0
1110
+ CN1C(=O)CC(C1=O)c2ccccc2,1,0
1111
+ CN1C(S(=O)(=O)CCC1=O)c2ccc(cc2)Cl,1,0
1112
+ CN1c2c([nH]c(nc2=O)N)NC[C@@H]1CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],1,0
1113
+ Cn1c2c(c(=O)n(c1=O)C)[nH]cn2,1,0
1114
+ Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CO)O,1,0
1115
+ CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O.Cl,0,1
1116
+ CN1c2ccc(cc2C(=NC(C1=O)O)c3ccccc3)Cl,1,0
1117
+ CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl,1,0
1118
+ Cn1c2ccc(cc2nc1CCCC(=O)[O-])N(CCCl)CCCl,1,0
1119
+ Cn1c2ccccc2c(n1)C(=O)NC3CC4CCCC(C3)[NH+]4C,1,0
1120
+ CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6,1,0
1121
+ CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O,0,1
1122
+ CN1CC[NH+](CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl,1,0
1123
+ Cn1cc[nH]c1=S,1,0
1124
+ CN1CCC(CC1)CNC2=NN3C(=NC=C3C4=CC(=CC=C4)OC(F)(F)F)C=C2,0,1
1125
+ CN1CCN(CC1)C2=CC3=C(C=C2)N/C(=C/4\C(=C5C(=NC4=O)C=CC=C5F)N)/N3,0,1
1126
+ CN1C=NC(=C1C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)Br)[N+](=O)[O-],0,1
1127
+ Cn1cnc(c1Sc2c3c(nc[nH]3)ncn2)[N+](=O)[O-],1,0
1128
+ CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N,0,1
1129
+ CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl,1,0
1130
+ CNC(=O)c1cnn(c1)c2nc(c3c(n2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N,1,0
1131
+ CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F,0,1
1132
+ CNC(=O)C[NH+](CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],1,0
1133
+ CNC1=[NH+]c2ccc(cc2C(=[N+](C1)[O-])c3ccccc3)Cl,1,0
1134
+ CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32,0,1
1135
+ CNS(=O)(=O)Cc1ccc2c(c1)c(c[nH]2)CC[NH+](C)C,1,0
1136
+ CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C3CC[NH+](CC3)C,1,0
1137
+ CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)Cc3cccs3,1,0
1138
+ CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-],1,0
1139
+ CO[Si](C)(C)O[Si](C)(C)C,1,0
1140
+ COC(C(Cl)Cl)(F)F,1,0
1141
+ COC(CNC(=O)c1ccccc1OCC(=O)[O-])C[Hg]O,1,0
1142
+ COC(CNC(=O)N)C[Hg]Cl,1,0
1143
+ COC(=O)[C@H](c1ccccc1)[C@H]2CCCC[NH2+]2,1,0
1144
+ COC(=O)[C@H](c1ccccc1Cl)[NH+]2CCc3c(ccs3)C2,1,0
1145
+ COC(=O)C(c1ccccc1)C2CCCC[NH2+]2,1,0
1146
+ COC(=O)c1ccccc1O,1,0
1147
+ COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4,0,1
1148
+ COc1c2c(nc(n1)N)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O,1,0
1149
+ COc1cc(c(cc1C(=O)NC2CC[NH+](CC2OC)CCCOc3ccc(cc3)F)Cl)N,1,0
1150
+ COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,1,0
1151
+ COC1=CC(=O)OC(C1)/C=C/C2=CCCC=C2,0,1
1152
+ COc1cc2c(cc1OC)C(=O)C(C2)CC3CC[NH+](CC3)Cc4ccccc4,1,0
1153
+ COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)C4CCCO4,1,0
1154
+ COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)C4COc5ccccc5O4,1,0
1155
+ COc1cc2c(cc1OCCC[NH+]3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F,1,0
1156
+ COc1ccc(c(c1)C(CNC(=O)C[NH3+])O)OC,1,0
1157
+ COc1ccc(c(c1)O)C(=O)c2ccccc2,1,0
1158
+ COc1ccc(cc1)C(=C(c2ccc(cc2)OC)Cl)c3ccc(cc3)OC,1,0
1159
+ COc1ccc(cc1)C2C(=O)c3ccccc3C2=O,1,0
1160
+ COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)[N-]C(=O)NC3CCCCC3)Cl,1,0
1161
+ COc1ccc(cc1C23CC4CC(C2)CC(C4)C3)c5ccc6cc(ccc6c5)C(=O)[O-],1,0
1162
+ COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)O,1,0
1163
+ COc1ccccc1OCC(CO)O,1,0
1164
+ COc1ccccc1OCC(COC(=O)N)O,1,0
1165
+ COc1ccccc1OCC[NH2+]CC(COc2cccc3c2c4ccccc4[nH]3)O,1,0
1166
+ COc1ccnc(c1OC)CS(=O)c2[nH]c3cc(ccc3n2)OC(F)F,1,0
1167
+ COc1cnc(nc1)[N-]S(=O)(=O)c2ccc(cc2)N,1,0
1168
+ COCCCC/C(=N\OCC[NH3+])/c1ccc(cc1)C(F)(F)F,1,0
1169
+ COCCNC(=O)C[NH+](CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],1,0
1170
+ COCCO,1,0
1171
+ COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC,0,1
1172
+ COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.Cl,0,1
1173
+ COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C,1,0
1174
+ CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3,1,0
1175
+ CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl,0,1
1176
+ CS(=O)(=O)CCNCc1ccc(o1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F,1,0
1177
+ CS(=O)(=O)O.C1CO[P@@](=O)(O[C@@H]1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C3N=CN=C4N,0,1
1178
+ CS(=O)C,1,0
1179
+ II,1,0
1180
+ O1[As]2O[As]1O2,1,0
1181
+ O[32P](=O)([O-])[O-],1,0
1182
+ O=[Al]O[Al]=O,1,0
1183
+ O[Si](=O)O,1,0
1184
+ O=[Ti]=O,1,0
1185
+ O=[Zn],1,0
1186
+ OCl(=O)(=O)=O,1,0
clintox/valid.csv ADDED
@@ -0,0 +1,149 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ smiles,FDA_APPROVED,CT_TOX
2
+ [C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O,1,0
3
+ [Se],0,1
4
+ B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O,1,0
5
+ C(OC(C(F)(F)F)C(F)(F)F)F,1,0
6
+ C/C=C(/C(=C/C)/c1ccc(cc1)O)\c2ccc(cc2)O,1,0
7
+ C1[C@@H](NC(=[NH+][C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCC[NH3+])[NH3+],1,0
8
+ C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)[O-],1,0
9
+ C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+],1,0
10
+ c1c(nc(s1)[NH+]=C(N)N)CSCCC(=NS(=O)(=O)N)N,1,0
11
+ c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N,1,0
12
+ c1cc(c(c2c1nccn2)Br)NC3=[NH+]CCN3,1,0
13
+ c1cc(c(c2c1nsn2)NC3=[NH+]CCN3)Cl,1,0
14
+ c1cc(c(cc1[C@H](C[NH3+])O)O)O,1,0
15
+ c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)[O-])[NH3+])I)I)O,1,0
16
+ c1cc(ccc1C(=O)NCC(=O)[O-])N,1,0
17
+ c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCC[NH+]5CCCCC5)O,1,0
18
+ c1cc(ccc1C[C@@H](C(=O)[O-])[NH3+])O,1,0
19
+ c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl,1,0
20
+ c1cc(ccc1N)S(=O)(=O)N,1,0
21
+ c1cc(ccc1SC(P(=O)([O-])[O-])P(=O)([O-])[O-])Cl,1,0
22
+ c1cc(cnc1)C(=O)[O-],1,0
23
+ c1cc(cnc1)C(=O)N,1,0
24
+ c1cc(oc1)CNc2cc(c(cc2C(=O)[O-])S(=O)(=O)N)Cl,1,0
25
+ c1cc2c(cc1OCCCCc3nnnn3C4CCCCC4)CCC(=O)N2,1,0
26
+ c1cc2c(csc2c(c1)Cl)COC(Cn3ccnc3)c4ccc(cc4Cl)Cl,1,0
27
+ c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl,1,0
28
+ c1ccc(cc1)C(c2ccccc2)([C@@H]3CC[NH+](C3)CCc4ccc5c(c4)CCO5)C(=O)N,1,0
29
+ c1ccc(cc1)C(=O)NCC(=O)[O-],1,0
30
+ c1ccc(cc1)CC(=O)NC(=O)N,1,0
31
+ c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O,1,0
32
+ c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS,1,0
33
+ c1ccc2c(c1)CCCC2C3=[NH+]CCN3,1,0
34
+ c1ccc2c(c1)cnnc2NN,1,0
35
+ c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CC[NH+](CC4)CCO,1,0
36
+ c1ccn2c(c1)nn(c2=O)CCC[NH+]3CCN(CC3)c4cccc(c4)Cl,1,0
37
+ c1cn(c(=O)nc1N)C[C@@H](CO)OCP(=O)([O-])[O-],1,0
38
+ C1CNCC[NH2+]1,1,0
39
+ C1COC1=O,1,0
40
+ c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,1,0
41
+ C1=NC2=C(N1)C(=S)N=CN2,0,1
42
+ C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)N=C(N=C2N)Cl,0,1
43
+ C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)F,0,1
44
+ c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4,1,0
45
+ c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N,1,0
46
+ c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)F)N,1,0
47
+ C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)C(=O)N(C)C)C(=O)[O-])[C@@H](C)O,1,0
48
+ C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)OC4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O,1,0
49
+ C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O,0,1
50
+ C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)c5ccco5)C)O)F)C)F,1,0
51
+ C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F,1,0
52
+ C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C,1,0
53
+ C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,1,1
54
+ C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C,1,0
55
+ C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)CC(C)(C)C)CCC5=CC(=O)C=C[C@@]53C)F)O,1,0
56
+ C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O,1,0
57
+ C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O,1,0
58
+ C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O,1,1
59
+ C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O,1,0
60
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,1,0
61
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/[O-])/C(=O)C4)C,1,0
62
+ C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C,1,0
63
+ C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc3ccccc3)C(=O)N)NC(=O)[C@H](Cc4ccc(cc4)OS(=O)(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O,1,0
64
+ C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH2+]C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C,1,0
65
+ C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,1,0
66
+ C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F,1,0
67
+ C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O,1,0
68
+ C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C,1,0
69
+ C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O,1,0
70
+ C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C,1,0
71
+ C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,1,0
72
+ C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)OC(=O)c5ccccc5)C)O)F)C,1,0
73
+ C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C,1,0
74
+ C[N+]1(CCc2cc(c(c(c2[C@H]1Cc3cc(c(c(c3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCc5cc(c(c(c5[C@@H]4Cc6cc(c(c(c6)OC)OC)OC)OC)OC)OC)C,1,0
75
+ C[N@@+]1(CCc2cc(c(cc2[C@H]1Cc3ccc(c(c3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCc5cc(c(cc5[C@H]4Cc6ccc(c(c6)OC)OC)OC)OC)C,1,0
76
+ C[NH+](C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3,1,0
77
+ C[NH+]1C[C@@H]2c3ccccc3Oc4ccc(cc4[C@H]2C1)Cl,1,0
78
+ C[NH+]1CCC(C1)CN2c3ccccc3Sc4c2cccc4,1,0
79
+ C[NH+]1CCC(=C2c3ccccc3C=Cc4c2cccc4)CC1,1,0
80
+ C[NH+]1CCN(CC1)CC/C=C\2/c3ccccc3Sc4c2cc(cc4)S(=O)(=O)N(C)C,1,0
81
+ C[NH+]1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F,1,0
82
+ CC#CCn1c2c(nc1N3CCC[C@H](C3)[NH3+])n(c(=O)n(c2=O)Cc4nc(c5ccccc5n4)C)C,1,0
83
+ CC(C(=O)NCC(=O)[O-])S,1,0
84
+ CC(C)(C)[NH2+]CC(c1ccc(c(c1)CO)O)O,1,0
85
+ CC(C)(C)[NH2+]CC(COc1cccc2c1C[C@@H]([C@@H](C2)O)O)O,1,0
86
+ CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)OP(=O)([O-])[O-])S(=O)(=O)c3ccc(cc3)N,1,0
87
+ CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCc2ccccc2)O)O)O,1,0
88
+ CC(CN1c2ccccc2Sc3c1cccc3)C[NH+](C)C,1,0
89
+ CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCC[NH+]4CCC(CC4)CCO,1,0
90
+ CC(=O)Nc1c(c(c(c(c1I)N(C)C(=O)C)I)C(=O)[O-])I,1,0
91
+ CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C,1,0
92
+ CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C,1,0
93
+ CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C,1,0
94
+ CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O,1,0
95
+ CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,1,0
96
+ CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/c3csc(n3)N)SC1)C(=O)[O-],1,0
97
+ CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])SC1)C(=O)[O-],1,0
98
+ CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCC[NH+](C)C)/c3ccccc3,1,0
99
+ CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])C(=O)[O-])C,1,0
100
+ CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccccc3)C(=O)[O-])C,1,0
101
+ CC1(C(=O)N(C(=O)O1)C)C,1,0
102
+ C=C1[C@H](C[C@@H]([C@H]1CO)O)n2cnc3c2nc([nH]c3=O)N,1,0
103
+ Cc1c(c(c(c2c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C,1,0
104
+ Cc1cc(c(c(c1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C)C)OC,1,0
105
+ Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)/C=C/C#N,1,0
106
+ Cc1cc2=C(Nc3ccccc3N=c2s1)N4CC[NH+](CC4)C,1,0
107
+ Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CC[NH+](CC5)C,1,0
108
+ Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O,1,0
109
+ CC[NH2+][C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C,1,0
110
+ CCC(C)CCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])CC[NH3+])[C@@H](C)O,1,0
111
+ C=CC(CCC(=O)[O-])[NH3+],1,0
112
+ CCC(=O)O[C@@](Cc1ccccc1)(c2ccccc2)[C@@H](C)C[NH+](C)C,1,0
113
+ CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF,1,0
114
+ CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl,1,0
115
+ CCC(=O)OC(C(C)C)OP(=O)(CCCCc1ccccc1)CC(=O)N2C[C@@H](C[C@H]2C(=O)[O-])C3CCCCC3,1,0
116
+ CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)Cl)O)C)C)OC(=O)CC,1,0
117
+ CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC,1,0
118
+ CCC1(CCC(=O)NC1=O)c2ccccc2,1,0
119
+ CCc1c([nH]c2c1C(=O)C(CC2)C[NH+]3CCOCC3)C,1,0
120
+ CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)[N-]C(=O)NC3CCC(CC3)C)C,1,0
121
+ C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/c3csc(n3)N)SC1)C(=O)[O-],1,0
122
+ CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,0,1
123
+ CCC1Nc2cc(c(cc2C(=O)N1)S(=O)(=O)N)Cl,1,0
124
+ CCC[C@@H]1C[C@H]([NH+](C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl,1,0
125
+ CCC[NH2+]C(C)C(=O)Nc1ccccc1C,1,0
126
+ CCCC(CCC)C(=O)[O-],1,0
127
+ CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(C[NH2+]C(C)C)O,1,0
128
+ CCCC(=O)OCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C,1,0
129
+ CCCc1cc(=O)[nH]c(=S)[nH]1,1,0
130
+ CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@H]2CCCCCCC(=O)[O-])O)(F)F,1,0
131
+ CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[n-]nnn3)[C@@H](C(C)C)C(=O)[O-],1,0
132
+ CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O)O,1,0
133
+ CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])O)O,1,0
134
+ CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,1,0
135
+ CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,1,0
136
+ CCCNC(=O)[N-]S(=O)(=O)c1ccc(cc1)Cl,1,0
137
+ CCOC(=O)Nc1ccc2c(c1)N(c3ccccc3S2)C(=O)CC[NH+]4CCOCC4,1,0
138
+ CCOc1cc(ccc1C(=O)[O-])CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3,1,0
139
+ CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N,1,0
140
+ CCOc1ccccc1OCC[NH2+][C@H](C)Cc2ccc(c(c2)S(=O)(=O)N)OC,1,0
141
+ CCS(=O)(=O)CCn1c(ncc1[N+](=O)[O-])C,1,0
142
+ CN1CCC[NH+]=C1COC(=O)C(c2ccccc2)(C3CCCCC3)O,1,0
143
+ Cn1cnc2c1c(=O)n(c(=O)n2C)C,1,0
144
+ CO/N=C(/c1ccco1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-],1,0
145
+ CO/N=C/1\CN(CC1C[NH3+])c2c(cc3c(=O)c(cn(c3n2)C4CC4)C(=O)[O-])F,1,0
146
+ COc1c(ncnc1OC)[N-]S(=O)(=O)c2ccc(cc2)N,1,0
147
+ COc1c2c(ccc(=O)o2)cc3c1occ3,1,0
148
+ COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)c8cccs8)O)O)OCO4,1,0
149
+ COc1cc(cc(c1OC)OC)C(=O)O[C@@H]2C[C@@H]3C[NH+]4CCc5c6ccccc6[nH]c5[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC,1,0
esol/test.csv ADDED
@@ -0,0 +1,114 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Compound ID,ESOL predicted log solubility in mols per litre,Minimum Degree,Molecular Weight,Number of H-Bond Donors,Number of Rings,Number of Rotatable Bonds,Polar Surface Area,measured log solubility in mols per litre,smiles
2
+ Dieldrin,-4.533,1,380.913,0,5,0,12.53,-6.29,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl
3
+ Valeraldehyde,-1.103,1,86.13399999999999,0,0,3,17.07,-0.85,CCCCC=O
4
+ 4-Pentene-1-ol,-0.7909999999999999,1,86.134,1,0,3,20.23,-0.15,OCCCC=C
5
+ brompyrazone,-3.005,1,266.098,1,2,1,60.910000000000004,-3.127,c1ccccc1n2ncc(N)c(Br)c2(=O)
6
+ p-Aminophenol,-1.2309999999999999,1,109.12799999999999,2,1,0,46.25,-0.8,Nc1ccc(O)cc1
7
+ nitrofurantoin,-1.2429999999999999,1,238.15899999999996,1,2,3,118.04999999999998,-3.38,O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2
8
+ Isopentyl acetate,-1.817,1,130.18699999999998,0,0,3,26.3,-1.92,CC(C)CCOC(=O)C
9
+ Formothion,-2.0869999999999997,1,257.27299999999997,0,0,6,55.84,-1.995,COP(=S)(OC)SCC(=O)N(C)C=O
10
+ "2,3',4',5-PCB",-6.312,1,291.992,0,2,1,0.0,-7.25,Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2
11
+ chlorquinox,-4.438,1,267.93,0,2,0,25.78,-5.43,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl)
12
+ dimethirimol,-3.57,1,209.29299999999998,1,1,4,49.25000000000001,-2.24,CCCCc1c(C)nc(nc1O)N(C)C
13
+ Malonic acid diethylester,-1.413,1,160.16899999999998,0,0,4,52.60000000000001,-0.82,CCOC(=O)CC(=O)OCC
14
+ p-t-Butylphenol,-3.1919999999999997,1,150.22099999999998,1,1,0,20.23,-2.41,CC(C)(C)c1ccc(O)cc1
15
+ m-Xylene ,-3.035,1,106.16799999999999,0,1,0,0.0,-2.82,Cc1cccc(C)c1
16
+ Propyl acetate,-1.125,1,102.13299999999998,0,0,2,26.3,-0.72,CCCOC(=O)C
17
+ Metribuzin,-2.324,1,214.29399999999998,1,1,1,73.8,-2.253,CSc1nnc(c(=O)n1N)C(C)(C)C
18
+ "2,4'-PCB",-5.142,1,223.102,0,2,1,0.0,-5.28,Clc1ccc(cc1)c2ccccc2Cl
19
+ cycloheximide,-1.5319999999999998,1,281.35200000000003,2,2,3,83.47,-1.13,CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2
20
+ Formetanate,-1.8459999999999999,1,221.26,1,1,3,53.93,-2.34,CNC(=O)Oc1cccc(N=CN(C)C)c1
21
+ nevirapine,-3.397,1,266.30400000000003,1,4,1,58.120000000000005,-3.19,Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34
22
+ N-Ethylaniline,-2.3890000000000002,1,121.18299999999995,1,1,2,12.03,-1.7,CCNc1ccccc1
23
+ "7,12-Dimethylbenz(a)anthracene",-6.297000000000001,1,256.348,0,4,0,0.0,-7.02,Cc1c2ccccc2c(C)c3ccc4ccccc4c13
24
+ TEFLUBENZURON,-5.462000000000001,1,381.1120000000001,2,2,2,58.2,-7.28,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F
25
+ 4-Chloroanisole,-3.057,1,142.585,0,1,1,9.23,-2.78,COc1ccc(Cl)cc1
26
+ "3,4-Dichloronitrobenzene",-3.448,1,192.001,0,1,1,43.14,-3.2,O=N(=O)c1cc(Cl)c(Cl)cc1
27
+ Dibenzofurane,-4.2010000000000005,2,168.195,0,3,0,13.14,-4.6,o1c2ccccc2c3ccccc13
28
+ Acridine,-3.846,2,179.22199999999998,0,3,0,12.89,-3.67,c3ccc2nc1ccccc1cc2c3
29
+ Cortisone,-2.8930000000000002,1,360.45000000000016,2,4,2,91.67,-3.11,CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
30
+ alachlor,-3.319,1,269.77199999999993,0,1,6,29.54,-3.26,CCc1cccc(CC)c1N(COC)C(=O)CCl
31
+ Neburon,-4.157,1,275.179,1,1,4,32.34,-4.77,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
32
+ p-Nitrophenol,-2.318,1,139.10999999999999,1,1,1,63.37,-0.74,Oc1ccc(cc1)N(=O)=O
33
+ rhodanine,-0.396,1,133.197,1,1,0,29.1,-1.77,C1SC(=S)NC1(=O)
34
+ Morin,-2.7310000000000003,1,302.23800000000006,5,3,1,131.35999999999999,-3.083,Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O
35
+ chlordimeform,-3.1639999999999997,1,196.68099999999998,0,1,2,15.6,-2.86,CN(C)C=Nc1ccc(Cl)cc1C
36
+ allantoin,0.652,1,158.117,4,1,1,113.32,-1.6,NC(=O)NC1NC(=O)NC1=O
37
+ 1-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-3.93,Clc1cccc2ccccc12
38
+ "3,4-Dichlorophenol",-3.352,1,163.00300000000001,1,1,0,20.23,-1.25,Oc1ccc(Cl)c(Cl)c1
39
+ Cypermethrin,-6.775,1,416.30400000000014,0,3,6,59.32000000000001,-8.017000000000001,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
40
+ Benzotriazole,-2.21,2,119.127,1,2,0,41.57,-0.78,c2ccc1[nH]nnc1c2
41
+ Fluvalinate,-8.057,1,502.9200000000002,1,3,8,71.35,-8.003,CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
42
+ Propane,-1.5530000000000002,1,44.096999999999994,0,0,0,0.0,-1.94,CCC
43
+ Acenapthene,-3.792,2,154.21199999999996,0,3,0,0.0,-4.63,C1Cc2cccc3cccc1c23
44
+ 1-Butyne,-1.092,1,54.09199999999999,0,0,0,0.0,-1.24,CCC#C
45
+ "1,4-Dichlorobenzene",-3.5580000000000003,1,147.00400000000002,0,1,0,0.0,-3.27,Clc1ccc(Cl)cc1
46
+ 3-methylindole,-2.9810000000000003,1,131.17799999999997,1,2,0,15.79,-2.42,Cc1c[nH]c2ccccc12
47
+ Acetonitrile,0.152,1,41.053,0,0,0,23.79,0.26,CC#N
48
+ 1-Butanol,-0.688,1,74.12299999999999,1,0,2,20.23,0.0,CCCCO
49
+ "2,3-Dimethyl-1,3-Butadiene",-2.052,1,82.146,0,0,1,0.0,-2.4,CC(=C)C(=C)C
50
+ m-Chloronitrobenzene ,-2.9010000000000002,1,157.55599999999998,0,1,1,43.14,-2.77,Clc1cccc(c1)N(=O)=O
51
+ 3-Methyl-2-pentanol,-1.308,1,102.17699999999999,1,0,3,20.23,-0.71,CCC(C)CCO
52
+ "2,2',3,3',4,4'-PCB",-7.192,1,360.88200000000006,0,2,1,0.0,-8.01,Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl
53
+ Perfluidone,-4.945,1,379.38100000000003,1,2,4,80.31,-3.8,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2
54
+ "2,4-Dichlorophenol ",-3.22,1,163.003,1,1,0,20.23,-1.55,Oc1ccc(Cl)cc1Cl
55
+ piroxicam,-3.4730000000000003,1,331.353,2,3,2,99.60000000000001,-4.16,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3
56
+ Estrone,-3.872,1,270.372,1,4,0,37.3,-3.955,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O
57
+ "1,5-Dimethlnapthalene",-4.147,1,156.228,0,2,0,0.0,-4.678999999999999,Cc1cccc2c(C)cccc12
58
+ hydrochlorothiazide,-1.72,1,297.745,3,2,1,118.35999999999999,-2.63,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl
59
+ 8-quinolinol,-2.725,1,145.16099999999997,1,2,0,33.120000000000005,-2.42,Oc1cccc2cccnc12
60
+ "1,2,3,4-Tetrahydronapthalene",-3.447,2,132.20599999999996,0,2,0,0.0,-4.37,C1CCc2ccccc2C1
61
+ "1,1-Diethoxyethane ",-0.899,1,118.176,0,0,4,18.46,-0.43,CCOC(C)OCC
62
+ Procymidone,-3.464,1,284.142,0,3,1,37.38,-4.8,CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3
63
+ Dinoseb,-3.715,1,240.21499999999995,1,1,4,106.51000000000002,-3.38,CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O
64
+ 9-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-5.89,Cc1c2ccccc2cc3ccccc13
65
+ Methyl butyl ether ,-1.072,1,88.14999999999999,0,0,3,9.23,-0.99,CCCCOC
66
+ aldosterone,-3.0660000000000003,1,360.45000000000005,2,4,3,91.67000000000002,-3.85,CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O
67
+ probarbital,-1.6030000000000002,1,198.22199999999998,2,1,2,75.27000000000001,-2.21,CCC1(C(C)C)C(=O)NC(=O)NC1=O
68
+ Ethyl-p-hydroxybenzoate ,-2.761,1,166.176,1,1,2,46.53,-2.35,CCOC(=O)c1ccc(O)cc1
69
+ Coronene,-6.885,2,300.36000000000007,0,7,0,0.0,-9.332,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67
70
+ RTI 22,-4.408,1,296.374,1,3,2,48.47,-4.871,CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23
71
+ Diuron,-3.301,1,233.09799999999998,1,1,1,32.34,-3.8,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
72
+ 2-Methylheptane,-3.3080000000000003,1,114.23199999999999,0,0,4,0.0,-5.08,CCCCCC(C)C
73
+ Trimazosin,-3.958,1,435.48100000000034,2,3,6,132.5,-3.638,COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O
74
+ phthalamide,-0.636,1,149.149,1,2,0,46.17,-2.932,c1cC2C(=O)NC(=O)C2cc1
75
+ Propionaldehyde,-0.39399999999999996,1,58.08,0,0,1,17.07,0.58,CCC=O
76
+ Pencycuron,-5.126,1,328.84299999999996,1,3,4,32.34,-5.915,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1
77
+ 2-Ethylhexanal,-2.2319999999999998,1,128.21499999999997,0,0,5,17.07,-2.13,CCCCC(CC)C=O
78
+ 5-Ethyl-5-(3-methylbutyl)barbital,-2.312,1,226.27599999999995,2,1,4,75.27000000000001,-2.658,O=C1NC(=O)NC(=O)C1(CC)CCC(C)C
79
+ Acetanilide,-1.857,1,135.16599999999997,1,1,1,29.1,-1.33,CC(=O)Nc1ccccc1
80
+ Isonazid,-0.7170000000000001,1,137.14200000000002,2,1,1,68.01,0.009000000000000001,c1nccc(C(=O)NN)c1
81
+ D-fenchone,-2.158,1,152.237,0,2,0,17.07,-1.85,CC2(C)C1CCC(C)(C1)C2=O
82
+ 7-methoxypteridine,-1.589,1,162.152,0,2,1,60.790000000000006,-0.91,COc2cnc1cncnc1n2
83
+ Azodrin,-0.9490000000000001,1,223.16499999999996,1,0,5,73.86,0.6509999999999999,CNC(=O)C=C(C)OP(=O)(OC)OC
84
+ RTI 9,-3.784,1,239.274,0,3,1,29.54,-3.68,O2c1ccccc1N(CC)C(=O)c3ccccc23
85
+ osthole,-4.0760000000000005,1,244.28999999999994,0,2,3,39.44,-4.314,c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O
86
+ Di-n-propylsulfide,-2.307,1,118.24499999999999,0,0,4,0.0,-2.58,CCCSCCC
87
+ Monolinuron,-2.948,1,214.652,1,1,2,41.57,-2.57,CON(C)C(=O)Nc1ccc(Cl)cc1
88
+ Diethyl ether ,-0.718,1,74.123,0,0,2,9.23,-0.09,CCOCC
89
+ estriol,-3.858,1,288.387,3,4,0,60.69,-4.955,CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O
90
+ Cyanazine,-2.49,1,240.698,2,1,4,86.52,-3.15,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
91
+ "2,4-Dimethyl-2-pentanol ",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-0.92,CC(C)CC(C)(C)O
92
+ m-Chlorobromobenzene,-3.928,1,191.45499999999998,0,1,0,0.0,-3.21,Clc1cccc(Br)c1
93
+ 3-Octanol,-2.033,1,130.23099999999997,1,0,5,20.23,-1.98,CCCCCC(O)CC
94
+ 5-(3-Methyl-2-butenyl)-5-ethylbarbital,-2.126,1,224.25999999999996,2,1,3,75.27000000000001,-2.253,O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C
95
+ butallylonal,-2.766,1,303.156,2,1,4,75.27000000000001,-2.647,CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O
96
+ Methyl acetate,-0.41600000000000004,1,74.07900000000001,0,0,0,26.3,0.46,COC(=O)C
97
+ Thymol,-3.1289999999999996,1,150.22099999999998,1,1,1,20.23,-2.22,CC(C)c1ccc(C)cc1O
98
+ Methane,-0.636,0,16.043,0,0,0,0.0,-0.9,C
99
+ isoguanine,-1.74,1,151.129,3,2,0,100.71000000000001,-3.4010000000000002,Nc1nc(O)nc2nc[nH]c12
100
+ difluron,-4.692,1,310.687,2,2,2,58.2,-6.02,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2
101
+ "1,8-Cineole",-2.5789999999999997,1,154.253,0,3,0,9.23,-1.74,CC12CCC(CC1)C(C)(C)O2
102
+ Ethanol,0.02,1,46.069,1,0,0,20.23,1.1,CCO
103
+ Carbetamide,-2.29,1,236.271,2,1,4,67.42999999999999,-1.83,c1c(NC(=O)OC(C)C(=O)NCC)cccc1
104
+ phenothrin,-6.763,1,350.4580000000001,0,3,6,35.53,-5.24,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C
105
+ Benomyl,-2.9019999999999997,1,290.323,2,2,4,85.25,-4.883,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12
106
+ "N,N-Dimethylaniline",-2.542,1,121.18299999999995,0,1,1,3.24,-1.92,CN(C)c1ccccc1
107
+ Methyl acrylate,-0.878,1,86.09,0,0,1,26.3,-0.22,COC(=O)C=C
108
+ Chloroxuron,-4.477,1,290.75,1,2,3,41.57000000000001,-4.89,CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2
109
+ 5-(3-Methyl-2-butenyl)-5-isoPrbarbital,-2.465,1,238.28699999999998,2,1,3,75.27000000000001,-2.593,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C
110
+ "3,4-Dimethylphenol",-2.6210000000000004,1,122.16699999999999,1,1,0,20.23,-1.38,Cc1ccc(O)cc1C
111
+ Nitrapyrin,-3.833,1,230.909,0,1,0,12.89,-3.76,Clc1cccc(n1)C(Cl)(Cl)Cl
112
+ norethindrone acetate,-4.2410000000000005,1,340.4630000000001,0,4,1,43.370000000000005,-4.8,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C
113
+ thiofanox,-2.7,1,218.32199999999997,1,0,3,50.69,-1.62,CNC(=O)ON=C(CSC)C(C)(C)C
114
+ 2-Octanol,-2.033,1,130.231,1,0,5,20.23,-2.09,CCCCCCC(C)O
esol/train.csv ADDED
@@ -0,0 +1,902 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Compound ID,ESOL predicted log solubility in mols per litre,Minimum Degree,Molecular Weight,Number of H-Bond Donors,Number of Rings,Number of Rotatable Bonds,Polar Surface Area,measured log solubility in mols per litre,smiles
2
+ Amigdalin,-0.9740000000000001,1,457.4320000000001,7,3,7,202.31999999999996,-0.77,OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O
3
+ Fenfuram,-2.885,1,201.22500000000002,1,2,2,42.24,-3.3,Cc1occc1C(=O)Nc2ccccc2
4
+ citral,-2.5789999999999997,1,152.237,0,0,4,17.07,-2.06,CC(C)=CCCC(C)=CC(=O)
5
+ Picene,-6.617999999999999,2,278.354,0,5,0,0.0,-7.87,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43
6
+ Thiophene,-2.2319999999999998,2,84.14299999999999,0,1,0,0.0,-1.33,c1ccsc1
7
+ benzothiazole,-2.733,2,135.191,0,2,0,12.89,-1.5,c2ccc1scnc1c2
8
+ "2,2,4,6,6'-PCB",-6.545,1,326.437,0,2,1,0.0,-7.32,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl
9
+ Estradiol,-4.138,1,272.388,2,4,0,40.46,-5.03,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O
10
+ Rotenone,-5.246,1,394.42300000000023,0,5,3,63.22,-4.42,COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C
11
+ 2-pyrrolidone,0.243,1,85.10600000000001,1,1,0,29.1,1.07,O=C1CCCN1
12
+ 2-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-4.14,Clc1ccc2ccccc2c1
13
+ 1-Pentene ,-2.01,1,70.135,0,0,2,0.0,-2.68,CCCC=C
14
+ Primidone,-1.8969999999999998,1,218.256,2,2,2,58.2,-2.64,CCC1(C(=O)NCNC1=O)c2ccccc2
15
+ Tetradecane,-5.45,1,198.39399999999995,0,0,11,0.0,-7.96,CCCCCCCCCCCCCC
16
+ 2-Chloropropane,-1.585,1,78.542,0,0,0,0.0,-1.41,CC(C)Cl
17
+ 2-Methylbutanol,-1.0270000000000001,1,88.14999999999999,1,0,2,20.23,-0.47,CCC(C)CO
18
+ Diazinon,-3.989,1,304.35200000000003,0,1,7,53.47,-3.64,CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C
19
+ 2-Undecanol,-3.096,1,172.312,1,0,8,20.23,-2.94,CCCCCCCCCC(C)O
20
+ "2,2',3,4,6-PCB",-6.627000000000001,1,326.437,0,2,1,0.0,-7.43,Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl
21
+ Lenacil,-3.355,1,234.29899999999995,1,3,1,54.86,-4.593999999999999,O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3
22
+ Phorate,-3.747,1,260.38599999999997,0,0,8,18.46,-4.11,CCOP(=S)(OCC)SCSCC
23
+ Phenacetin,-2.342,1,179.219,1,1,3,38.33,-2.35,CCOc1ccc(NC(=O)C)cc1
24
+ Dinitramine,-4.479,1,322.243,1,1,5,115.54000000000002,-5.47,CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O
25
+ 1-Heptanol,-1.751,1,116.204,1,0,5,20.23,-1.81,CCCCCCCO
26
+ Theophylline,-1.452,1,180.16699999999997,1,2,0,72.68,-1.39,Cn1c(=O)n(C)c2nc[nH]c2c1=O
27
+ "P,P'-DDE",-6.553,1,318.0300000000001,0,2,2,0.0,-6.9,ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
28
+ Methyl octanoate,-2.608,1,158.24099999999999,0,0,6,26.3,-3.17,CCCCCCCC(=O)OC
29
+ "1,4-Diethylbenzene ",-3.633,1,134.22199999999998,0,1,2,0.0,-3.75,CCc1ccc(CC)cc1
30
+ Terbufos,-4.367,1,288.44,0,0,7,18.46,-4.755,CCOP(=S)(OCC)SCSC(C)(C)C
31
+ Phenmedipham,-4.229,1,300.314,2,2,3,76.66,-4.805,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
32
+ "1,1-Dichloroethylene",-1.939,1,96.94399999999999,0,0,0,0.0,-1.64,ClC(=C)Cl
33
+ 1-Methylfluorene,-4.478,1,180.25000000000003,0,3,0,0.0,-5.22,Cc1cccc2c1Cc3ccccc32
34
+ Diphenylamine,-3.8569999999999998,2,169.227,1,2,2,12.03,-3.5039999999999996,N(c1ccccc1)c2ccccc2
35
+ Fenothiocarb,-3.2969999999999997,1,253.367,0,1,6,29.540000000000003,-3.927,CN(C)C(=O)SCCCCOc1ccccc1
36
+ Piperophos,-4.637,1,353.4900000000001,0,1,9,38.77,-4.15,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C
37
+ 1-Iodoheptane,-3.904,1,226.101,0,0,5,0.0,-4.81,CCCCCCCI
38
+ 3-Chlorobiphenyl,-4.685,1,188.657,0,2,1,0.0,-4.88,c1c(Cl)cccc1c2ccccc2
39
+ Cyclobutyl-5-spirobarbituric acid,-0.527,1,168.15200000000002,2,2,0,75.27,-1.655,O=C2NC(=O)C1(CCC1)C(=O)N2
40
+ menthol,-2.782,1,156.269,1,1,1,20.23,-2.53,CC(C)C1CCC(C)CC1O
41
+ Isopropyl formate,-0.684,1,88.106,0,0,2,26.3,-0.63,CC(C)OC=O
42
+ 2-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.55,CCCCCC(C)O
43
+ p-Bromoacetanilide,-3.012,1,214.06199999999998,1,1,1,29.1,-3.083,CC(=O)Nc1ccc(Br)cc1
44
+ nifedipine,-4.248,1,346.33900000000017,1,2,4,107.77,-4.76,COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C
45
+ "2,7-dimethylquinoline",-3.342,1,157.216,0,2,0,12.89,-1.94,c2c(C)cc1nc(C)ccc1c2
46
+ 1-Octyne ,-2.509,1,110.19999999999999,0,0,4,0.0,-3.66,CCCCCCC#C
47
+ Chrysene,-5.568,2,228.29399999999998,0,4,0,0.0,-8.057,c1ccc2c(c1)ccc3c4ccccc4ccc23
48
+ Bromacil,-3.4189999999999996,1,261.11899999999997,1,1,2,54.86,-2.523,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O
49
+ "2,2',3,3',5,6-PCB",-7.185,1,360.88200000000006,0,2,1,0.0,-8.6,Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl
50
+ 2-Methylphenol,-2.281,1,108.13999999999999,1,1,0,20.23,-0.62,Cc1ccccc1O
51
+ "2,2,5-Trimethylhexane",-3.6310000000000002,1,128.259,0,0,2,0.0,-5.05,CC(C)CCC(C)(C)C
52
+ 6-Methylchrysene,-5.931,1,242.321,0,4,0,0.0,-6.57,Cc1cc2c3ccccc3ccc2c4ccccc14
53
+ 2-Pentanone,-0.846,1,86.13399999999999,0,0,2,17.07,-0.19,CCCC(=O)C
54
+ "2,2',3,3',5,5',6,6'-PCB",-8.304,1,429.77200000000016,0,2,1,0.0,-9.15,Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl
55
+ Methyl butyrate,-1.545,1,116.15999999999998,0,0,3,26.3,-0.82,CCCOC(=O)CC
56
+ Triamcinolone,-2.734,1,394.43900000000014,4,4,2,115.06000000000002,-3.68,CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO
57
+ Benznidazole,-2.3209999999999997,1,260.253,1,2,5,90.06,-2.81,O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2
58
+ Trietazine,-3.233,1,229.71499999999997,1,1,5,53.940000000000005,-4.06,CCNc1nc(Cl)nc(n1)N(CC)CC
59
+ Pyrazinamide,-0.674,1,123.11499999999998,1,1,1,68.87,-0.667,NC(=O)c1cnccn1
60
+ Carbromal,-2.198,1,237.09699999999998,2,0,3,72.19,-2.68,CCC(Br)(CC)C(=O)NC(N)=O
61
+ "2,2'-PCB",-4.984,1,223.102,0,2,1,0.0,-5.27,Clc1ccccc1c2ccccc2Cl
62
+ Nitrofen,-5.361000000000001,1,284.09799999999996,0,2,3,52.37,-5.46,Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2
63
+ 5-Allyl-5-phenylbarbital,-2.36,1,244.25,2,2,3,75.27000000000001,-2.369,O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1
64
+ Pentyl propanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-2.25,CCCCC(=O)OCC
65
+ 3-Hexanoyloxymethylphenyltoin,-4.1530000000000005,1,380.444,1,3,8,75.71,-5.886,O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
66
+ "2,3',5-PCB",-5.7620000000000005,1,257.547,0,2,1,0.0,-6.01,Clc1cccc(c1)c2cc(Cl)ccc2Cl
67
+ 1-Bromopropane,-1.949,1,122.993,0,0,1,0.0,-1.73,CCCBr
68
+ Propiconazole,-4.603,1,342.2260000000001,0,3,5,49.17,-3.4930000000000003,CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl
69
+ 4-methylpteridine,-1.24,1,146.15299999999996,0,2,0,51.56,-0.466,Cc1ncnc2nccnc12
70
+ Thiourea,0.32899999999999996,1,76.12400000000001,2,0,0,52.04,0.32,NC(=S)N
71
+ p-Xylene ,-3.035,1,106.16799999999999,0,1,0,0.0,-2.77,Cc1ccc(C)cc1
72
+ "1,2-Diethylbenzene",-3.6010000000000004,1,134.22199999999998,0,1,2,0.0,-3.28,CCc1ccccc1CC
73
+ Hexachloroethane,-4.215,1,236.74,0,0,0,0.0,-3.67,ClC(Cl)(Cl)C(Cl)(Cl)Cl
74
+ Flucythrinate,-6.877999999999999,1,451.46900000000005,0,3,9,68.55000000000001,-6.876,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3
75
+ 1-Nitropropane,-0.816,1,89.09399999999998,0,0,2,43.14,-0.8,CCCN(=O)=O
76
+ RTI 24,-4.423,1,273.723,1,3,1,45.230000000000004,-5.36,CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23
77
+ "2,3-Dichloronitrobenzene",-3.322,1,192.00100000000003,0,1,1,43.14,-3.48,O=N(=O)c1c(Cl)c(Cl)ccc1
78
+ thiamylal,-3.063,1,254.35500000000002,2,1,5,58.2,-3.46,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
79
+ Fluoranthene,-4.957,2,202.25599999999997,0,4,0,0.0,-6.0,c1ccc2c(c1)c3cccc4cccc2c34
80
+ Propylisopropylether,-1.354,1,102.17699999999998,0,0,3,9.23,-1.34,CCCOC(C)C
81
+ "1,3-Dimethylnaphthalene",-4.147,1,156.22799999999998,0,2,0,0.0,-4.29,Cc1cc(C)c2ccccc2c1
82
+ diethylstilbestrol,-5.074,1,268.356,2,2,4,40.46,-4.07,CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2
83
+ Chlorothalonil,-3.995,1,265.914,0,1,0,47.58,-5.64,c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1
84
+ styrene oxide,-1.8259999999999998,2,120.15099999999995,0,2,1,12.53,-1.6,C1OC1c2ccccc2
85
+ Deoxycorticosterone,-3.9389999999999996,1,330.4680000000001,1,4,2,54.370000000000005,-3.45,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO
86
+ L-arabinose,0.601,1,150.13,4,1,0,90.15,0.39,C1OC(O)C(O)C(O)C1O
87
+ Dichloromethane,-1.156,1,84.93299999999999,0,0,0,0.0,-0.63,ClCCl
88
+ 1-Ethylnaphthalene ,-4.1,1,156.22799999999998,0,2,1,0.0,-4.17,CCc1cccc2ccccc12
89
+ Methyl formate,-0.048,1,60.05200000000001,0,0,1,26.3,0.58,COC=O
90
+ o-Nitrophenol,-2.318,1,139.10999999999999,1,1,1,63.37,-1.74,Oc1ccccc1N(=O)=O
91
+ thymine,-0.78,1,126.115,2,1,0,65.72,-1.506,Cc1c[nH]c(=O)[nH]c1=O
92
+ 2-Methylpropane,-1.891,1,58.123999999999995,0,0,0,0.0,-2.55,CC(C)C
93
+ Inosine,-0.8340000000000001,1,268.22900000000004,4,3,2,133.75,-1.23,OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23
94
+ Niclosamide,-5.032,1,327.1230000000001,2,2,3,92.47,-4.7,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O
95
+ Pentane,-2.261,1,72.151,0,0,2,0.0,-3.18,CCCCC
96
+ Phenol,-1.9909999999999999,1,94.11299999999999,1,1,0,20.23,0.0,c1ccccc1O
97
+ 2-aminoanthracene,-3.7889999999999997,1,193.249,1,3,0,26.02,-5.17,Nc3ccc2cc1ccccc1cc2c3
98
+ Isoquinoline,-2.531,2,129.16199999999998,0,2,0,12.89,-1.45,c1ccc2cnccc2c1
99
+ Anilofos,-5.106,1,367.86,0,1,7,38.77,-4.4319999999999995,COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1
100
+ Hexylbenzene ,-4.22,1,162.276,0,1,5,0.0,-5.21,CCCCCCc1ccccc1
101
+ 2-Chlorobiphenyl,-4.5280000000000005,1,188.657,0,2,1,0.0,-4.54,Clc1ccccc1c2ccccc2
102
+ 2-Methyl-1-Pentene,-2.3480000000000003,1,84.16199999999999,0,0,2,0.0,-3.03,CCCC(=C)C
103
+ "2,3,4-Trimethylpentane",-3.2760000000000002,1,114.23199999999999,0,0,2,0.0,-4.8,CC(C)C(C)C(C)C
104
+ Pentachlorobenzene,-5.167999999999999,1,250.339,0,1,0,0.0,-5.65,Clc1cc(Cl)c(Cl)c(Cl)c1Cl
105
+ m-Nitrophenol,-2.318,1,139.10999999999999,1,1,1,63.37,-1.01,Oc1cccc(c1)N(=O)=O
106
+ 1-Decene,-3.781,1,140.26999999999998,0,0,7,0.0,-5.51,CCCCCCCCC=C
107
+ Cyfluthrin,-6.84,1,434.29400000000015,0,3,6,59.32000000000001,-7.337000000000001,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2
108
+ Pyridine,-1.4809999999999999,2,79.10199999999998,0,1,0,12.89,0.76,c1ccncc1
109
+ 1-Bromoheptane,-3.366,1,179.101,0,0,5,0.0,-4.43,CCCCCCCBr
110
+ Fludrocortisone,-3.1719999999999997,1,380.45600000000013,3,4,2,94.83,-3.43,CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO
111
+ ethiofencarb,-2.855,1,225.313,1,1,4,38.33,-2.09,CCSCc1ccccc1OC(=O)NC
112
+ d-Limonene,-3.429,1,136.238,0,1,1,0.0,-4.26,CC1=CCC(CC1)C(C)=C
113
+ Indan,-3.057,2,118.17899999999997,0,2,0,0.0,-3.04,C1Cc2ccccc2C1
114
+ Cyclopropyl-5-spirobarbituric acid,-0.08800000000000001,1,154.125,2,2,0,75.27,-1.886,O=C2NC(=O)C1(CC1)C(=O)N2
115
+ m-Chloroiodobenzene,-4.3839999999999995,1,238.45499999999998,0,1,0,0.0,-3.55,Clc1cccc(I)c1
116
+ 1-Bromonapthalene,-4.434,1,207.07,0,2,0,0.0,-4.35,Brc1cccc2ccccc12
117
+ trans-2-Pentene ,-2.076,1,70.135,0,0,1,0.0,-2.54,CC/C=C/C
118
+ "2,6-Dimethylpyridine",-2.0980000000000003,1,107.156,0,1,0,12.89,0.45,Cc1cccc(C)n1
119
+ Trichloroethylene,-2.312,1,131.389,0,0,0,0.0,-1.96,ClC=C(Cl)Cl
120
+ 1-Napthylamine,-2.721,1,143.189,1,2,0,26.02,-1.92,Nc1cccc2ccccc12
121
+ 2-hydroxypteridine,-1.4040000000000001,1,148.125,1,2,0,71.79,-1.9469999999999998,Oc2ncc1nccnc1n2
122
+ Methanol,0.441,1,32.042,1,0,0,20.23,1.57,CO
123
+ Amobarbital,-2.312,1,226.27599999999998,2,1,4,75.27000000000001,-2.468,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
124
+ 2-Butanone,-0.491,1,72.107,0,0,1,17.07,0.52,CCC(=O)C
125
+ 5-fluorouracil,-0.792,1,130.078,2,1,0,65.72,-1.077,Fc1c[nH]c(=O)[nH]c1=O
126
+ tubercidin,-0.892,1,266.257,4,3,2,126.65,-1.95,Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O
127
+ "1,3-Benzenediol",-1.59,1,110.11199999999998,2,1,0,40.46,0.81,Oc1cccc(O)c1
128
+ 1-Hexanol,-1.3969999999999998,1,102.17699999999999,1,0,4,20.23,-1.24,CCCCCCO
129
+ 1-Chloropentane,-2.294,1,106.596,0,0,3,0.0,-2.73,CCCCCCl
130
+ "1,3-Butadiene",-1.376,1,54.09199999999999,0,0,1,0.0,-1.87,C=CC=C
131
+ "5,6,7,8-tetrahydro-2-naphthol",-3.0860000000000003,1,148.205,1,2,0,20.23,-1.99,Oc2ccc1CCCCc1c2
132
+ chloroacetamide,-0.106,1,93.513,1,0,1,43.09,-0.02,NC(=O)CCl
133
+ Iodofenphos,-6.148,1,413.0,0,1,4,27.69,-6.62,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl
134
+ 4-Chlorotoluene,-3.2969999999999997,1,126.586,0,1,0,0.0,-3.08,Cc1ccc(Cl)cc1
135
+ Tricresyl phosphate,-6.39,1,368.3690000000001,0,3,6,44.760000000000005,-6.01,Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1
136
+ Caproaldehyde,-1.4569999999999999,1,100.16099999999999,0,0,4,17.07,-1.3,CCCCCC=O
137
+ Butamben,-3.0389999999999997,1,193.24599999999998,1,1,4,52.32,-3.082,CCCCOC(=O)c1ccc(N)cc1
138
+ RTI 3,-3.049,1,255.277,1,3,0,68.45,-3.043,O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23
139
+ Nerol,-2.603,1,154.253,1,0,4,20.23,-2.46,CC(C)=CCC/C(C)=C\CO
140
+ 3-Octanoyloxymethylphenytoin,-4.84,1,408.498,1,3,10,75.71,-6.523,O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
141
+ Nitroethane,-0.462,1,75.067,0,0,1,43.14,-0.22,CCN(=O)=O
142
+ Ethalfluralin,-5.063,1,333.266,0,1,6,89.51999999999998,-6.124,CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
143
+ "1,2,3,4-Tetrachlorobenzene",-4.546,1,215.894,0,1,0,0.0,-4.57,Clc1ccc(Cl)c(Cl)c1Cl
144
+ Meprobamate,-1.376,1,218.25299999999996,2,0,6,104.63999999999999,-1.807,CCCC(C)(COC(N)=O)COC(N)=O
145
+ pregnenolone,-4.342,1,316.48500000000007,1,4,1,37.3,-4.65,CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C
146
+ 3-Heptanoyloxymethylphenytoin,-4.496,1,394.471,1,3,9,75.71,-6.301,O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
147
+ isophorone,-2.015,1,138.20999999999998,0,1,0,17.07,-1.06,CC1=CC(=O)CC(C)(C)C1
148
+ Butabarbital,-1.9580000000000002,1,212.24899999999997,2,1,3,75.27000000000001,-2.39,O=C1NC(=O)NC(=O)C1(CC)C(C)CC
149
+ 5-Nonanone,-2.329,1,142.242,0,0,6,17.07,-2.58,CCCCC(=O)CCCC
150
+ Glutethimide,-2.591,1,217.268,1,2,2,46.17,-2.3369999999999997,CCC1(CCC(=O)NC1=O)c2ccccc2
151
+ 3-Methylpentane,-2.6,1,86.178,0,0,2,0.0,-3.68,CCC(C)CC
152
+ Etofenprox,-6.896,1,376.49600000000004,0,3,9,27.69,-8.6,CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3
153
+ Methaqualone,-3.8810000000000002,1,250.30100000000002,0,3,1,34.89,-2.925,Cc1ccccc1n3c(C)nc2ccccc2c3=O
154
+ Chloroacetonitrile,-0.44799999999999995,1,75.498,0,0,0,23.79,-0.092,ClCC#N
155
+ Ethisterone,-3.858,1,312.45300000000003,1,4,0,37.3,-5.66,CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C
156
+ Pyridazine,-0.619,2,80.08999999999999,0,1,0,25.78,1.1,c1ccnnc1
157
+ "1,2,3,5-Tetrachlorobenzene",-4.621,1,215.894,0,1,0,0.0,-4.63,Clc1cc(Cl)c(Cl)c(Cl)c1
158
+ Diosgenin,-5.681,1,414.63000000000017,1,6,0,38.69,-7.32,C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21
159
+ o-Aminophenol,-1.465,1,109.12799999999999,2,1,0,46.25,-0.72,Nc1ccccc1O
160
+ Ethyl nonanoate,-3.3160000000000003,1,186.295,0,0,8,26.3,-3.8,CCCCCCCCC(=O)OCC
161
+ metalaxyl,-2.87,1,279.336,0,1,5,55.84,-1.601,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C
162
+ Propoxur,-2.4090000000000003,1,209.24499999999998,1,1,3,47.56,-2.05,CNC(=O)Oc1ccccc1OC(C)C
163
+ 2-Chlorobutane,-1.94,1,92.569,0,0,1,0.0,-1.96,CCC(C)Cl
164
+ 2-Napthol,-3.08,1,144.17299999999997,1,2,0,20.23,-2.28,Oc1ccc2ccccc2c1
165
+ Oxadiazon,-5.265,1,345.22600000000017,0,2,3,57.26,-5.696000000000001,CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C
166
+ 1-Hexyne ,-1.801,1,82.14599999999999,0,0,2,0.0,-2.36,CCCCC#C
167
+ 1-Nonyne ,-2.864,1,124.22699999999999,0,0,5,0.0,-4.24,CCCCCCCC#C
168
+ 2-Chlorotoluene,-3.2969999999999997,1,126.586,0,1,0,0.0,-3.52,Cc1ccccc1Cl
169
+ Diisopropyl ether ,-1.281,1,102.17699999999999,0,0,2,9.23,-1.1,CC(C)OC(C)C
170
+ Dapsone,-2.464,1,248.307,2,2,2,86.18,-3.094,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2
171
+ Methyl hydrazine,0.5429999999999999,1,46.073,2,0,0,38.05,1.34,CNN
172
+ Propyne,-0.672,1,40.065000000000005,0,0,0,0.0,-0.41,CC#C
173
+ Phoxim,-4.5569999999999995,1,298.304,0,1,7,63.839999999999996,-4.862,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1
174
+ Propetamphos,-2.826,1,281.314,1,0,7,56.790000000000006,-3.408,CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C
175
+ Acrolein,-0.184,1,56.064,0,0,1,17.07,0.57,C=CC=O
176
+ Hypoxanthine,-0.6559999999999999,1,136.114,2,2,0,74.43,-2.296,O=c1[nH]cnc2nc[nH]c12
177
+ 6-hydroxyquinoline,-2.725,1,145.161,1,2,0,33.120000000000005,-2.16,Oc2ccc1ncccc1c2
178
+ Fluorobenzene,-2.5140000000000002,1,96.10399999999998,0,1,0,0.0,-1.8,Fc1ccccc1
179
+ 1-Chloropropane,-1.585,1,78.542,0,0,1,0.0,-1.47,CCCCl
180
+ Ethyl acetate,-0.77,1,88.106,0,0,1,26.3,-0.04,CCOC(=O)C
181
+ "2,2-Dimethylpentane",-2.938,1,100.20499999999998,0,0,1,0.0,-4.36,CCCC(C)(C)C
182
+ eucalyptol,-2.5789999999999997,1,154.253,0,3,0,9.23,-1.64,CC12CCC(CC1)C(C)(C)O2
183
+ dibutyl sebacate,-4.726,1,314.46600000000007,0,0,15,52.60000000000001,-3.8960000000000004,CCCCOC(=O)CCCCCCCCC(=O)OCCCC
184
+ "4,4'-PCB",-5.2989999999999995,1,223.102,0,2,1,0.0,-6.56,Clc1ccc(cc1)c2ccc(Cl)cc2
185
+ "2,3-Dimethylpyridine",-2.0669999999999997,1,107.156,0,1,0,12.89,0.38,Cc1cccnc1C
186
+ Carvone,-2.042,1,150.22099999999998,0,1,1,17.07,-2.06,CC(=C)C1CC=C(C)C(=O)C1
187
+ Carbophenthion,-5.827999999999999,1,342.875,0,1,8,18.46,-5.736000000000001,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
188
+ "Etoposide (148-167,25mg/ml)",-3.292,1,588.5620000000001,3,7,5,160.83,-3.571,COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67
189
+ Perylene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.804,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
190
+ "2,4-Dinitrotoluene",-2.6039999999999996,1,182.135,0,1,2,86.28,-2.82,Cc1ccc(cc1N(=O)=O)N(=O)=O
191
+ 2-bromonaphthalene,-4.434,1,207.07000000000002,0,2,0,0.0,-4.4,c1c(Br)ccc2ccccc12
192
+ Isazofos,-3.76,1,313.747,0,1,7,58.4,-3.658,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C
193
+ "2-Methyl-1,3-Butadiene ",-1.714,1,68.11900000000001,0,0,1,0.0,-2.03,CC(=C)C=C
194
+ linalool,-2.399,1,154.253,1,0,4,20.23,-1.99,CC(C)=CCCC(O)(C)C=C
195
+ Fenthion,-4.265,1,278.335,0,1,5,27.69,-4.57,COP(=S)(OC)Oc1ccc(SC)c(C)c1
196
+ Cyclohexanol ,-1.261,1,100.161,1,1,0,20.23,-0.44,OC1CCCCC1
197
+ 5-Allyl-5-methylbarbital,-1.013,1,182.17899999999997,2,1,2,75.27000000000001,-1.16,O=C1NC(=O)NC(=O)C1(C)CC=C
198
+ Epiandrosterone,-3.8819999999999997,1,290.447,1,4,0,37.3,-4.16,CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O
199
+ mannitol,0.647,1,182.172,6,0,5,121.38000000000001,0.06,OCC(O)C(O)C(O)C(O)CO
200
+ Atrazine,-3.069,1,215.68800000000002,2,1,4,62.730000000000004,-3.85,CCNc1nc(Cl)nc(NC(C)C)n1
201
+ Phenylthiourea,-1.7009999999999998,1,152.22199999999998,2,1,1,38.05,-1.77,NC(=S)Nc1ccccc1
202
+ 4-Heptanone,-1.62,1,114.18799999999999,0,0,4,17.07,-1.3,CCCC(=O)CCC
203
+ "3,3-Dimethyl-2-butanone",-1.25,1,100.16099999999999,0,0,0,17.07,-0.72,CC(=O)C(C)(C)C
204
+ 4-Chlorophenol ,-2.761,1,128.558,1,1,0,20.23,-0.7,Oc1ccc(Cl)cc1
205
+ Cyclohexanone,-0.996,1,98.14500000000001,0,1,0,17.07,-0.6,O=C1CCCCC1
206
+ m-Methylaniline,-1.954,1,107.156,1,1,0,26.02,-0.85,Cc1cccc(N)c1
207
+ Trichloroacetonitrile,-2.019,1,144.388,0,0,0,23.79,-2.168,ClC(Cl)(Cl)C#N
208
+ norflurazon,-4.029,1,303.67100000000005,1,2,2,46.92,-4.046,CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl
209
+ Ipazine,-3.497,1,243.74200000000002,1,1,5,53.940000000000005,-3.785,CCN(CC)c1nc(Cl)nc(NC(C)C)n1
210
+ Benzocaine,-2.383,1,165.19199999999998,1,1,2,52.32,-2.616,CCOC(=O)c1ccc(N)cc1
211
+ "1,2,4-Trichlorobenzene",-4.083,1,181.449,0,1,0,0.0,-3.59,Clc1ccc(Cl)c(Cl)c1
212
+ Triazolam,-3.948,1,343.2170000000001,0,4,1,43.07,-4.09,Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34
213
+ Reverse Transcriptase inhibitor 1,-2.7939999999999996,1,254.29299999999998,0,3,1,49.330000000000005,-2.62,CCN2c1ncccc1N(C)C(=O)c3cccnc23
214
+ Dimethyl sulfide,-0.758,1,62.137,0,0,0,0.0,-0.45,CSC
215
+ 2-Bromotoluene,-3.667,1,171.03699999999998,0,1,0,0.0,-2.23,Cc1ccccc1Br
216
+ O-Ethyl carbamate,-0.218,1,89.09400000000001,1,0,1,52.32,0.85,CCOC(=O)N
217
+ megestrol acetate,-4.417,1,384.5160000000002,0,4,2,60.440000000000005,-5.35,CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O
218
+ "2,4-Dimethyl-3-pentanol",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-1.22,CC(C)C(O)C(C)C
219
+ Napthalene,-3.468,2,128.17399999999995,0,2,0,0.0,-3.6,c1ccc2ccccc2c1
220
+ Phenytoin,-3.057,1,252.27300000000002,2,3,2,58.2,-4.0969999999999995,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
221
+ Methoxychlor,-5.537999999999999,1,345.6529999999999,0,2,4,18.46,-6.89,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl
222
+ 3-Pentanoyloxymethylphenytoin,-3.81,1,366.41700000000003,1,3,7,75.71,-4.678,O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
223
+ Flutriafol,-3.569,1,301.296,1,3,4,50.94,-3.37,OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F
224
+ triamcinolone diacetate,-3.8760000000000003,1,478.51300000000026,2,4,4,127.20000000000002,-4.13,CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O
225
+ 1-Bromobutane,-2.303,1,137.01999999999998,0,0,2,0.0,-2.37,CCCCBr
226
+ "1,2,4,5-Tetrabromobenzene",-6.001,1,393.69800000000004,0,1,0,0.0,-6.98,Brc1cc(Br)c(Br)cc1Br
227
+ 4-Methyl-2-pentanone,-1.1840000000000002,1,100.16099999999999,0,0,2,17.07,-0.74,CC(C)CC(=O)C
228
+ cycloate,-3.35,1,215.36199999999994,0,1,3,20.310000000000002,-3.4,CCSC(=O)N(CC)C1CCCCC1
229
+ Deltamethrin,-7.44,1,505.20600000000024,0,3,6,59.32000000000001,-8.402000000000001,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
230
+ Talbutal,-2.06,1,224.26,2,1,4,75.27000000000001,-2.016,CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
231
+ Fenitrothion,-3.845,1,277.238,0,1,5,70.83000000000001,-4.04,COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1
232
+ 1-Iodonapthalene,-4.888999999999999,1,254.07000000000002,0,2,0,0.0,-4.55,Ic1cccc2ccccc12
233
+ Sorbitol,0.647,1,182.172,6,0,5,121.38000000000001,1.09,OCC(O)C(O)C(O)C(O)CO
234
+ Ethanethiol,-0.968,1,62.137,1,0,0,0.0,-0.6,CCS
235
+ "1,1,2-Trichloroethane",-1.9609999999999999,1,133.405,0,0,1,0.0,-1.48,ClCC(Cl)Cl
236
+ Pyrolan,-3.141,1,245.282,0,2,2,47.36000000000001,-2.09,CN(C)C(=O)Oc1cc(C)nn1c2ccccc2
237
+ o-Hydroxybenzamide,-1.942,1,137.13799999999998,2,1,1,63.32000000000001,-1.82,NC(=O)c1ccccc1O
238
+ o-Nitrotoluene,-2.589,1,137.138,0,1,1,43.14,-2.33,Cc1ccccc1N(=O)=O
239
+ "5,5-Diisopropylbarbital",-1.942,1,212.249,2,1,2,75.27000000000001,-2.766,O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C
240
+ 2-Ethyltoluene,-3.2960000000000003,1,120.19499999999996,0,1,1,0.0,-3.21,CCc1ccccc1C
241
+ 1-Chloroheptane,-3.003,1,134.65,0,0,5,0.0,-4.0,CCCCCCCCl
242
+ Barbital,-1.265,1,184.19499999999996,2,1,2,75.27000000000001,-2.4,O=C1NC(=O)NC(=O)C1(CC)CC
243
+ Bibenzyl ,-4.301,2,182.266,0,2,3,0.0,-4.62,C(Cc1ccccc1)c2ccccc2
244
+ RTI 23,-4.228,1,283.331,1,3,2,54.46,-5.153,CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23
245
+ 2-Methylphenanthrene,-4.87,1,192.261,0,3,0,0.0,-5.84,Cc1ccc2c(ccc3ccccc32)c1
246
+ dibutylphthalate,-4.378,1,278.348,0,1,8,52.60000000000001,-4.4,CCCCOC(=O)c1ccccc1C(=O)OCCCC
247
+ tetrachloroguaiacol,-4.2989999999999995,1,261.919,1,1,1,29.46,-4.02,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
248
+ Equilin,-3.555,1,268.356,1,4,0,37.3,-5.282,CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O
249
+ Chlorimuron-ethyl (ph 7),-3.719,1,414.82700000000017,1,2,8,127.79,-4.5760000000000005,CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2
250
+ p-Nitroanisole,-2.522,1,153.13699999999997,0,1,2,52.37,-2.41,COc1ccc(cc1)N(=O)=O
251
+ 1-Chlorohexane,-2.648,1,120.623,0,0,4,0.0,-3.12,CCCCCCCl
252
+ "2,2',3,3',4,4',5,5'-PCB",-8.468,1,429.77200000000016,0,2,1,0.0,-9.16,Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
253
+ Raffinose,0.496,1,504.43800000000005,11,3,8,268.67999999999995,-0.41,OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O
254
+ RTI 5,-3.471,1,253.30499999999995,0,3,1,36.44,-3.324,CCN2c1ccccc1N(C)C(=O)c3cccnc23
255
+ "1,1-Dichloroethane",-1.5759999999999998,1,98.96000000000001,0,0,0,0.0,-1.29,CC(Cl)Cl
256
+ Sulfanilamide,-0.9540000000000001,1,172.20899999999997,2,1,1,86.18,-1.34,Nc1ccc(cc1)S(N)(=O)=O
257
+ Isopropalin,-5.306,1,309.36600000000004,0,1,8,89.51999999999998,-6.49,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O
258
+ Lindane,-4.0089999999999995,1,290.832,0,1,0,0.0,-4.64,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
259
+ Isofenphos,-4.538,1,345.4010000000002,1,1,8,56.790000000000006,-4.194,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
260
+ "1,2,3-Trichlorobenzene",-4.008,1,181.44899999999998,0,1,0,0.0,-4.0,Clc1cccc(Cl)c1Cl
261
+ Tetrachloromethane,-2.6069999999999998,1,153.823,0,0,0,0.0,-2.31,ClC(Cl)(Cl)Cl
262
+ 17a-Methyltestosterone,-4.073,1,302.4580000000001,1,4,0,37.3,-3.9989999999999997,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
263
+ Dulcin,-2.167,1,180.20699999999997,2,1,3,64.35,-2.17,CCOc1ccc(NC(N)=O)cc1
264
+ "trans-1,4-Dimethylcyclohexane",-3.305,1,112.216,0,1,0,0.0,-4.47,C/C1CCC(\C)CC1
265
+ "1,7-phenantroline",-2.9939999999999998,2,180.20999999999998,0,3,0,25.78,-2.68,c1cnc2c(c1)ccc3ncccc23
266
+ Methyl t-butyl ether ,-0.9840000000000001,1,88.14999999999999,0,0,0,9.23,-0.24,COC(C)(C)C
267
+ Anethole,-3.2539999999999996,1,148.20499999999998,0,1,2,9.23,-3.13,COc1ccc(C=CC)cc1
268
+ 1-Hexadecanol,-4.94,1,242.44699999999992,1,0,14,20.23,-7.0,CCCCCCCCCCCCCCCCO
269
+ uracil,-0.441,1,112.088,2,1,0,65.72,-1.4880000000000002,O=c1cc[nH]c(=O)[nH]1
270
+ adenine,-1.255,1,135.13,2,2,0,80.47999999999999,-2.12,Nc1ncnc2nc[nH]c12
271
+ Ancymidol,-2.181,1,256.30499999999995,1,3,4,55.24,-2.596,COc1ccc(cc1)C(O)(C2CC2)c3cncnc3
272
+ phenobarbital,-2.272,1,232.239,2,2,2,75.27000000000001,-2.322,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2
273
+ "2',3,4-PCB",-5.686,1,257.547,0,2,1,0.0,-6.29,Clc1ccc(cc1)c2cccc(Cl)c2Cl
274
+ Isoproturon,-2.867,1,206.289,1,1,2,32.34,-3.536,CC(C)c1ccc(NC(=O)N(C)C)cc1
275
+ Azintamide,-2.231,1,259.762,0,1,5,46.09,-1.716,CCN(CC)C(=O)CSc1ccc(Cl)nn1
276
+ "2,2-Dimethyl-1-butanol",-1.365,1,102.17699999999998,1,0,2,20.23,-1.04,CCC(C)(C)CO
277
+ Ethyl pentanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-1.75,CCCOC(=O)CCC
278
+ "2,4,6-Trinitrotoluene",-2.6060000000000003,1,227.13199999999998,0,1,3,129.42000000000002,-3.22,Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
279
+ Bensulide,-4.99,1,397.52400000000006,1,1,10,64.63,-4.2,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
280
+ Cycloheptane,-2.9160000000000004,2,98.18900000000001,0,1,0,0.0,-3.51,C1CCCCCC1
281
+ Propyl formate,-0.757,1,88.10599999999998,0,0,3,26.3,-0.49,CCCOC=O
282
+ 2-Isopropyltoluene,-3.585,1,134.22199999999995,0,1,1,0.0,-3.76,CC(C)c1ccccc1C
283
+ m-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.37,Nc1cccc(Cl)c1
284
+ "2,4-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.26,CC(C)CC(C)C
285
+ ethofumesate,-3.1839999999999997,1,286.34900000000005,0,2,4,61.830000000000005,-3.42,CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C
286
+ Fluometuron,-3.065,1,232.20499999999996,1,1,1,32.34,-3.43,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F
287
+ glucose,0.501,1,180.156,5,1,1,110.38000000000001,0.74,OCC1OC(O)C(O)C(O)C1O
288
+ 3-Methylphenol,-2.313,1,108.13999999999999,1,1,0,20.23,-0.68,Cc1cccc(O)c1
289
+ Indapamide,-4.345,1,365.84200000000004,2,3,3,92.5,-3.5860000000000003,CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O
290
+ Lovastatin,-4.731,1,404.54700000000025,1,3,6,72.83,-6.005,CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23
291
+ Reposal,-2.781,1,262.30899999999997,2,3,2,75.27000000000001,-2.696,CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3
292
+ Ethyl decanoate,-3.6710000000000003,1,200.32199999999997,0,0,9,26.3,-4.1,CCCCCCCCCC(=O)OCC
293
+ Fenuron,-1.847,1,164.208,1,1,1,32.34,-1.6,CN(C)C(=O)Nc1ccccc1
294
+ Ethyl propyl ether,-1.072,1,88.14999999999999,0,0,3,9.23,-0.66,CCCOCC
295
+ 2-Propanol,-0.261,1,60.096000000000004,1,0,0,20.23,0.43,CC(C)O
296
+ 2-Methylnapthalene,-3.802,1,142.201,0,2,0,0.0,-3.77,Cc1ccc2ccccc2c1
297
+ Chlorodibromethane,-2.54,1,208.28,0,0,0,0.0,-1.9,ClC(Br)Br
298
+ Hexestrol,-4.854,1,270.372,2,2,5,40.46,-4.43,CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2
299
+ Malathion,-3.391,1,330.3640000000001,0,0,9,71.06,-3.37,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
300
+ Benzylchloride,-2.887,1,126.58599999999996,0,1,1,0.0,-2.39,ClCc1ccccc1
301
+ t-Crotonaldehyde,-0.604,1,70.09100000000001,0,0,1,17.07,0.32,C/C=C/C=O
302
+ Chlorbromuron,-3.938,1,293.548,1,1,2,41.57,-3.924,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
303
+ "9,10-Dimethylanthracene",-5.228,1,206.28799999999998,0,3,0,0.0,-6.57,Cc1c2ccccc2c(C)c3ccccc13
304
+ Methyl hexanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-1.87,CCCCCC(=O)OC
305
+ Dimefuron,-3.8310000000000004,1,338.79500000000013,1,2,2,80.37,-4.328,CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C
306
+ p-Fluoroacetanilide,-2.181,1,153.156,1,1,1,29.1,-1.78,CC(=O)Nc1ccc(F)cc1
307
+ Pyrimidine,-0.884,2,80.08999999999999,0,1,0,25.78,1.1,c1cncnc1
308
+ p-Chloronitrobenzene,-2.9010000000000002,1,157.55599999999998,0,1,1,43.14,-2.92,Clc1ccc(cc1)N(=O)=O
309
+ Methyl propionate,-0.836,1,88.106,0,0,1,26.3,-0.14,CCC(=O)OC
310
+ o-Chloronitrobenzene,-2.775,1,157.55599999999998,0,1,1,43.14,-2.55,Clc1ccccc1N(=O)=O
311
+ Buthidazole,-2.398,1,256.33099999999996,1,2,1,69.56,-1.8769999999999998,CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C
312
+ Nitrobenzene,-2.2880000000000003,1,123.11099999999996,0,1,1,43.14,-1.8,O=N(=O)c1ccccc1
313
+ Iodobenzene,-3.8,1,204.01000000000002,0,1,0,0.0,-3.01,Ic1ccccc1
314
+ Metolazone,-3.7769999999999997,1,365.8420000000001,2,3,2,92.5,-3.78,CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O
315
+ Methocarbamol,-1.4280000000000002,1,241.24299999999994,2,1,6,91.00999999999999,-0.985,COc1ccccc1OCC(O)COC(N)=O
316
+ butachlor,-4.3469999999999995,1,311.85300000000007,0,1,9,29.54,-4.19,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC
317
+ "2,3-Dichlorophenol",-3.1439999999999997,1,163.003,1,1,0,20.23,-1.3,Oc1cccc(Cl)c1Cl
318
+ Propyl butyrate,-1.1909999999999998,1,102.13299999999998,0,0,2,26.3,-1.92,CCCC(=O)OC
319
+ Propanil,-3.6439999999999997,1,218.08299999999997,1,1,2,29.1,-3.0,CCC(=O)Nc1ccc(Cl)c(Cl)c1
320
+ Triamterene,-3.051,1,253.26900000000003,3,3,1,129.62,-2.404,Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3
321
+ Ethyl hexanoate,-2.254,1,144.21399999999997,0,0,5,26.3,-2.35,CCCCCC(=O)OCC
322
+ chloralose,-1.8869999999999998,1,309.529,3,2,2,88.38000000000001,-1.84,OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl
323
+ Prometon,-3.448,1,225.296,2,1,5,71.96000000000001,-2.478,COc1nc(NC(C)C)nc(NC(C)C)n1
324
+ 1-Octene ,-3.073,1,112.216,0,0,5,0.0,-4.44,CCCCCCC=C
325
+ p-Methylaniline ,-1.954,1,107.156,1,1,0,26.02,-1.21,Cc1ccc(N)cc1
326
+ aminothiazole,-1.226,1,100.14599999999999,1,1,0,38.91,-0.36,Nc1nccs1
327
+ Metolcarb,-1.9469999999999998,1,151.165,1,1,1,38.33,-1.8030000000000002,c1ccccc1(OC(=O)NC)
328
+ 3-Hexanol,-1.324,1,102.17699999999999,1,0,3,20.23,-0.8,CCCC(O)CC
329
+ 9-anthrol,-4.148,1,194.23299999999998,1,3,0,20.23,-4.73,c3ccc2c(O)c1ccccc1cc2c3
330
+ 2-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-6.96,Cc1ccc2cc3ccccc3cc2c1
331
+ "1,2,3-Trimethylbenzene ",-3.312,1,120.195,0,1,0,0.0,-3.2,Cc1cccc(C)c1C
332
+ Aminocarb,-2.677,1,208.26099999999997,1,1,2,41.57,-2.36,CNC(=O)Oc1ccc(N(C)C)c(C)c1
333
+ 2-Nonanol,-2.387,1,144.258,1,0,6,20.23,-2.74,CCCCCCCC(C)O
334
+ Methyldymron,-3.863,1,268.36,1,2,3,32.34,-3.35,CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2
335
+ 3-Hexanone,-1.266,1,100.16099999999999,0,0,3,17.07,-0.83,CCCC(=O)CC
336
+ bromoxynil,-3.793,1,276.91499999999996,1,1,0,44.019999999999996,-3.33,Oc1c(Br)cc(C#N)cc1Br
337
+ "3,4-PCB",-5.223,1,223.102,0,2,1,0.0,-6.39,Clc1ccc(cc1Cl)c2ccccc2
338
+ Mefenacet,-4.504,1,298.367,0,3,4,42.43000000000001,-4.873,CN(C(=O)COc1nc2ccccc2s1)c3ccccc3
339
+ 5-hydroxyquinoline,-2.725,1,145.161,1,2,0,33.120000000000005,-2.54,Oc1cccc2ncccc12
340
+ Carboxin,-2.927,1,235.30800000000002,1,2,2,38.33,-3.14,CC1=C(SCCO1)C(=O)Nc2ccccc2
341
+ Ethoxyzolamide,-3.085,1,258.324,1,2,3,82.28,-3.81,CCOc2ccc1nc(sc1c2)S(N)(=O)=O
342
+ Pentachlorophenol,-4.835,1,266.33799999999997,1,1,0,20.23,-4.28,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
343
+ Bromochloromethane,-1.5190000000000001,1,129.384,0,0,0,0.0,-0.89,ClCBr
344
+ deoxycorticosterone acetate,-4.4719999999999995,1,372.5050000000002,0,4,3,60.440000000000005,-4.63,CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
345
+ benzylurea,-1.5090000000000001,1,150.18099999999998,2,1,2,55.120000000000005,-0.95,NC(=O)NCc1ccccc1
346
+ Chlortoluron,-3.048,1,212.67999999999998,1,1,1,32.34,-3.483,CN(C)C(=O)Nc1ccc(C)c(Cl)c1
347
+ Linuron,-3.5810000000000004,1,249.09699999999998,1,1,2,41.57,-3.592,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1
348
+ Cycloheptanol,-1.7,1,114.188,1,1,0,20.23,-0.88,OC1CCCCCC1
349
+ Thiamphenicol,-1.936,1,356.2270000000001,3,1,6,103.70000000000002,-2.154,CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl
350
+ thiopental,-2.96,1,242.34400000000002,2,1,4,58.2,-3.36,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
351
+ acetazolamide,-0.7929999999999999,1,222.251,2,1,2,115.03999999999999,-2.36,CC(=O)Nc1nnc(s1)S(N)(=O)=O
352
+ Aldrin,-5.511,1,364.914,0,4,0,0.0,-6.307,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl
353
+ Tetrahydrofurane ,-0.62,2,72.107,0,1,0,9.23,0.49,C1CCOC1
354
+ o-Nitroaniline,-2.2769999999999997,1,138.126,1,1,1,69.16,-1.96,Nc1ccccc1N(=O)=O
355
+ "2,2',3,3'-PCB",-6.079,1,291.99199999999996,0,2,1,0.0,-7.28,Clc1cccc(c1Cl)c2cccc(Cl)c2Cl
356
+ phenylbutazone,-4.0760000000000005,1,308.38100000000003,0,3,5,40.620000000000005,-3.81,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
357
+ Chlorazine,-3.6630000000000003,1,257.76899999999995,0,1,6,45.150000000000006,-4.4110000000000005,CCN(CC)c1nc(Cl)nc(n1)N(CC)CC
358
+ captafol,-4.365,1,349.06600000000014,0,2,3,37.38,-5.4,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O
359
+ Oxazepam,-3.517,1,286.718,2,3,1,61.690000000000005,-3.952,OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O
360
+ Secobarbital,-2.415,1,238.28699999999995,2,1,5,75.27000000000001,-2.356,O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C
361
+ Carvacrol,-3.2239999999999998,1,150.22099999999998,1,1,1,20.23,-2.08,c1(O)c(C)ccc(C(C)C)c1
362
+ Kepone,-5.112,1,490.6390000000001,0,6,0,17.07,-5.2589999999999995,ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl
363
+ Disulfiram,-3.862,1,296.5520000000001,0,0,4,6.48,-4.86,CCN(CC)C(=S)SSC(=S)N(CC)CC
364
+ Cyclohexane,-2.477,2,84.162,0,1,0,0.0,-3.1,C1CCCCC1
365
+ Dienochlor,-7.848,1,474.64,0,2,1,0.0,-7.278,ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl
366
+ Equilenin,-3.927,1,266.34,1,4,0,37.3,-5.24,CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O
367
+ 1-Octanol,-2.105,1,130.23100000000002,1,0,6,20.23,-2.39,CCCCCCCCO
368
+ Diethyl sulfide,-1.598,1,90.191,0,0,2,0.0,-1.34,CCSCC
369
+ "1,2-Dichloroethane",-1.374,1,98.96000000000001,0,0,1,0.0,-1.06,ClCCCl
370
+ 2-Chloro-2-methylbutane,-2.278,1,106.59599999999999,0,0,1,0.0,-2.51,CCC(C)(C)Cl
371
+ 1-Chloro-2-bromoethane,-1.7380000000000002,1,143.411,0,0,1,0.0,-1.32,ClCCBr
372
+ RTI 2,-3.125,1,268.32,0,3,2,49.330000000000005,-2.86,CCN2c1ncccc1N(CC)C(=O)c3cccnc23
373
+ Chlorobenzene,-2.975,1,112.55899999999997,0,1,0,0.0,-2.38,Clc1ccccc1
374
+ 1-Nonene ,-3.427,1,126.243,0,0,6,0.0,-5.05,CCCCCCCC=C
375
+ p-Bromoiodobenzene,-4.754,1,282.90599999999995,0,1,0,0.0,-4.56,Brc1ccc(I)cc1
376
+ 3-Methyl-3-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.36,CCC(C)(O)CC
377
+ Pentylbenzene,-3.8989999999999996,1,148.249,0,1,4,0.0,-4.64,CCCCCc1ccccc1
378
+ testosterone acetate,-4.449,1,330.4680000000001,0,4,1,43.370000000000005,-5.184,CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
379
+ RTI 19,-4.007,1,252.31699999999995,0,3,1,23.55,-4.749,CCN2c1ccccc1N(C)C(=O)c3ccccc23
380
+ 2-Hexanol,-1.324,1,102.17699999999998,1,0,3,20.23,-0.89,CCCCC(C)O
381
+ Propylcyclopentane,-3.16,1,112.21600000000001,0,1,2,0.0,-4.74,CCCC1CCCC1
382
+ Etomidate,-3.359,1,244.294,0,2,4,44.12,-4.735,CCOC(=O)c1cncn1C(C)c2ccccc2
383
+ Benzoxazole,-2.214,2,119.12299999999998,0,2,0,26.03,-1.16,c2ccc1ocnc1c2
384
+ 1-Pentanol,-1.042,1,88.14999999999999,1,0,3,20.23,-0.6,CCCCCO
385
+ "N,N-Diethylaniline",-3.16,1,149.237,0,1,3,3.24,-3.03,CCN(CC)c1ccccc1
386
+ "1,3-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-2.0,Fc1cccc(F)c1
387
+ 3-chloropropionitrile,-0.522,1,89.525,0,0,1,23.79,-0.29,ClCCC#N
388
+ 5-Ethyl-5-phenylbarbital,-2.272,1,232.239,2,2,2,75.27000000000001,-2.322,O=C1NC(=O)NC(=O)C1(CC)c1ccccc1
389
+ Carbofuran,-3.05,1,221.25599999999994,1,2,1,47.56,-2.8,CNC(=O)Oc1cccc2CC(C)(C)Oc12
390
+ "2,6-Dimethylphenol",-2.589,1,122.16699999999999,1,1,0,20.23,-1.29,Cc1cccc(C)c1O
391
+ benzhydrol,-3.033,1,184.238,1,2,2,20.23,-2.55,c1ccccc1C(O)c2ccccc2
392
+ Methyl decanoate,-3.3160000000000003,1,186.295,0,0,8,26.3,-4.69,CCCCCCCCCC(=O)OC
393
+ Dicapthon,-4.188,1,297.656,0,1,5,70.83000000000001,-4.31,COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O
394
+ 1-Bromo-2-methylpropane,-2.2880000000000003,1,137.01999999999998,0,0,1,0.0,-2.43,CC(C)CBr
395
+ Pirimicarb,-2.34,1,238.29099999999997,0,1,2,58.56000000000001,-1.95,CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C
396
+ 1-Bromohexane,-3.012,1,165.074,0,0,4,0.0,-3.81,CCCCCCBr
397
+ 2-Methylpentane,-2.6,1,86.178,0,0,2,0.0,-3.74,CCCC(C)C
398
+ Tetrafluthrin,-6.3389999999999995,1,418.7360000000001,0,2,4,26.3,-7.321000000000001,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F
399
+ Metolachlor,-3.431,1,283.7989999999999,0,1,6,29.54,-2.73,CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
400
+ nifuroxime,-1.8430000000000002,1,156.09699999999998,1,1,2,88.87,-2.19,ON=Cc1ccc(o1)N(=O)=O
401
+ Amitrole,-0.674,1,84.082,2,1,0,67.59,0.522,Nc1nc[nH]n1
402
+ Tribromomethane,-2.904,1,252.731,0,0,0,0.0,-1.91,BrC(Br)Br
403
+ Trichlorfon,-1.8659999999999999,1,257.437,1,0,3,55.760000000000005,-0.22,COP(=O)(OC)C(O)C(Cl)(Cl)Cl
404
+ Phosalone,-5.024,1,367.8160000000001,0,2,7,53.6,-5.233,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12
405
+ Phenylmethanol,-1.699,1,108.13999999999997,1,1,1,20.23,-0.4,OCc1ccccc1
406
+ Coumatetralyl,-5.194,1,292.33400000000006,1,4,1,50.44,-2.84,O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2
407
+ 4-Bromophenol,-3.1319999999999997,1,173.00900000000001,1,1,0,20.23,-1.09,Oc1ccc(Br)cc1
408
+ 2-Bromopropane,-1.949,1,122.993,0,0,0,0.0,-1.59,CC(C)Br
409
+ "2,2,4-Trimethylpentane",-3.2760000000000002,1,114.23199999999999,0,0,1,0.0,-4.74,CC(C)CC(C)(C)C
410
+ Nimetazepam,-3.557,1,295.29800000000006,0,3,2,75.81,-3.7960000000000003,CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O
411
+ Minoxidil,-1.8090000000000002,1,209.25299999999996,2,2,1,95.10999999999999,-1.989,Nc1cc(nc(N)n1=O)N2CCCCC2
412
+ Dicofol,-6.268,1,370.49,1,2,2,20.23,-5.666,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
413
+ Dialifos,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34,CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O
414
+ "1,4-Dibromobenzene",-4.298,1,235.90599999999998,0,1,0,0.0,-4.07,Brc1ccc(Br)cc1
415
+ Methazole,-3.6010000000000004,1,261.064,0,2,1,57.14,-2.82,Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O
416
+ p-Phenylphenol,-3.701,1,170.211,1,2,1,20.23,-3.48,Oc1ccc(cc1)c2ccccc2
417
+ pyracarbolid,-2.83,1,217.26800000000003,1,2,2,38.33,-2.56,CC1=C(CCCO1)C(=O)Nc2ccccc2
418
+ Ethyl vinyl ether,-0.857,1,72.10700000000001,0,0,2,9.23,-0.85,CCOC=C
419
+ 4-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.11,COc1ncnc2nccnc12
420
+ 3-Methyl-3-heptanol,-2.017,1,130.23099999999997,1,0,4,20.23,-1.6,CCCCC(C)(O)CC
421
+ 3-Ethanoyloxymethylphenytoin,-2.7230000000000003,1,324.33600000000007,1,3,4,75.71,-4.47,O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3
422
+ 2-methoxypteridine,-1.589,1,162.152,0,2,1,60.790000000000006,-1.11,COc2ncc1nccnc1n2
423
+ Dioxacarb,-1.614,1,223.22799999999995,1,2,2,56.790000000000006,-1.57,CNC(=O)Oc1ccccc1C2OCCO2
424
+ isocarbamid,-1.508,1,185.22699999999998,2,1,2,61.440000000000005,-2.15,C1N(C(=O)NCC(C)C)C(=O)NC1
425
+ Fenoxycarb,-4.662,1,301.34200000000004,1,2,7,56.790000000000006,-4.7,CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2
426
+ acetyl sulfisoxazole,-2.024,1,293.34800000000007,1,2,3,89.43,-3.59,CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C
427
+ "1,1,1,2-Tetrachloroethane",-2.7939999999999996,1,167.85,0,0,0,0.0,-2.18,ClCC(Cl)(Cl)Cl
428
+ Siduron,-3.779,1,232.32700000000003,2,2,2,41.13,-4.11,CC1CCCCC1NC(=O)Nc2ccccc2
429
+ "1,3,5-Trichlorobenzene",-4.159,1,181.449,0,1,0,0.0,-4.48,Clc1cc(Cl)cc(Cl)c1
430
+ Furfural,-1.391,1,96.08499999999998,0,1,1,30.21,-0.1,O=Cc1ccco1
431
+ 3-Methylbutan-1-ol,-1.0270000000000001,1,88.14999999999999,1,0,2,20.23,-0.51,CC(C)CCO
432
+ piperonal,-2.033,1,150.13299999999998,0,2,1,35.53,-1.63,O=Cc2ccc1OCOc1c2
433
+ 2-Methylpropene,-1.5730000000000002,1,56.108000000000004,0,0,0,0.0,-2.33,CC(=C)C
434
+ Benzaldehyde,-1.999,1,106.12399999999997,0,1,1,17.07,-1.19,O=Cc1ccccc1
435
+ Benfuracarb,-5.132999999999999,1,410.53600000000023,0,2,8,68.31,-4.71,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C
436
+ RTI 10,-2.7710000000000004,1,226.235,0,3,0,42.43,-3.6719999999999997,O2c1ccccc1N(C)C(=O)c3cccnc23
437
+ Fluorene ,-4.125,2,166.22299999999998,0,3,0,0.0,-5.0,C1c2ccccc2c3ccccc13
438
+ Methylcyclohexane ,-2.891,1,98.18900000000001,0,1,0,0.0,-3.85,CC1CCCCC1
439
+ sulfaguanidine,-0.706,1,214.25,4,1,2,122.05999999999999,-1.99,NC(=N)NS(=O)(=O)c1ccc(N)cc1
440
+ Methylparaben,-2.441,1,152.149,1,1,1,46.53,-1.827,COC(=O)c1ccc(O)cc1
441
+ 2-Methyltetrahydrofurane,-1.034,1,86.134,0,1,0,9.23,0.11,CC1CCCO1
442
+ Santonin,-2.43,1,246.30599999999995,0,3,0,43.370000000000005,-3.09,CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C
443
+ Salicin,-0.975,1,286.28,5,2,4,119.61000000000001,-0.85,OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O
444
+ Ametryn,-3.43,1,227.337,2,1,5,62.730000000000004,-3.04,CCNc1nc(NC(C)C)nc(SC)n1
445
+ Hydroxyprogesterone-17a,-3.8760000000000003,1,330.4680000000001,1,4,1,54.37,-3.8169999999999997,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
446
+ 2-Pentanol,-0.97,1,88.14999999999999,1,0,2,20.23,-0.29,CCCC(C)O
447
+ benzoin,-3.148,1,212.248,1,2,3,37.3,-2.85,OC(C(=O)c1ccccc1)c2ccccc2
448
+ "2,4-Dimethylphenol",-2.6210000000000004,1,122.16699999999999,1,1,0,20.23,-1.19,Cc1ccc(O)c(C)c1
449
+ ampyrone,-1.192,1,203.245,1,2,1,52.95,-0.624,Cc2c(N)c(=O)n(c1ccccc1)n2C
450
+ "2,2',4,5'-PCB",-6.23,1,291.99199999999996,0,2,1,0.0,-6.57,Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl
451
+ Terbutryn,-3.75,1,241.364,2,1,4,62.730000000000004,-4.0,CCNc1nc(NC(C)(C)C)nc(SC)n1
452
+ 2-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.12,Cc2ncc1nccnc1n2
453
+ Danazol,-4.5569999999999995,1,337.4630000000001,1,5,0,46.260000000000005,-5.507000000000001,CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C
454
+ 1-Iodobutane,-2.841,1,184.01999999999998,0,0,2,0.0,-2.96,CCCCI
455
+ 2-Bromonapthalene,-4.434,1,207.07,0,2,0,0.0,-4.4,Brc1ccc2ccccc2c1
456
+ "Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL)",-5.312,1,780.9490000000001,6,8,7,203.05999999999997,-4.081,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C
457
+ Benzyltrifluoride,-3.0989999999999998,1,146.111,0,1,0,0.0,-2.51,FC(F)(F)c1ccccc1
458
+ Dihexyl phthalate,-5.757999999999999,1,334.45600000000024,0,1,12,52.60000000000001,-6.144,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
459
+ Dibenzothiophene,-4.5969999999999995,2,184.263,0,3,0,0.0,-4.38,c1ccc2c(c1)sc3ccccc23
460
+ "2,3',4,4'-PCB",-6.709,1,326.437,0,2,1,0.0,-7.8,Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl
461
+ Warfarin,-3.9130000000000003,1,308.3330000000001,1,3,4,67.50999999999999,-3.8930000000000002,CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O
462
+ hydrobenzoin,-2.645,1,214.264,2,2,3,40.46,-1.93,c1ccccc1C(O)C(O)c2ccccc2
463
+ Dimethyl phthalate,-2.347,1,194.18599999999995,0,1,2,52.60000000000001,-1.66,COC(=O)c1ccccc1C(=O)OC
464
+ Ethyl octanoate,-2.9619999999999997,1,172.26799999999997,0,0,7,26.3,-3.39,CCCCCCCC(=O)OCC
465
+ Diethyldisulfide,-2.364,1,122.258,0,0,3,0.0,-2.42,CCSSCC
466
+ "1,2-Diethoxyethane ",-0.833,1,118.176,0,0,5,18.46,-0.77,CCOCCOCC
467
+ "1,2,4,5-Tetrachlorobenzene",-4.621,1,215.894,0,1,0,0.0,-5.56,Clc1cc(Cl)c(Cl)cc1Cl
468
+ p-benzidine,-2.613,1,184.242,2,2,1,52.04,-2.7,Nc1ccc(cc1)c2ccc(N)cc2
469
+ 1-Heptene,-2.718,1,98.189,0,0,4,0.0,-3.73,CCCCCC=C
470
+ Ethirimol,-2.7319999999999998,1,209.29299999999998,2,1,5,57.78,-3.028,CCCCc1c(C)nc(NCC)[nH]c1=O
471
+ Pentobarbital,-2.312,1,226.27599999999995,2,1,4,75.27000000000001,-2.39,O=C1NC(=O)NC(=O)C1(CC)C(C)CCC
472
+ o-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.52,Nc1ccccc1Cl
473
+ 3-Chloroanisole,-3.057,1,142.58499999999998,0,1,1,9.23,-2.78,COc1cccc(Cl)c1
474
+ Pebulate,-3.1310000000000002,1,203.35099999999997,0,0,6,20.310000000000002,-3.53,CCCCN(CC)C(=O)SCCC
475
+ Butyl acetate,-1.111,1,102.13299999999998,0,0,4,26.3,-1.37,CCCCOC=O
476
+ Prednisolone,-2.9739999999999998,1,360.4500000000002,3,4,2,94.83,-3.18,CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO
477
+ p-terphenyl,-5.7410000000000005,2,230.31,0,3,2,0.0,-7.11,c1ccc(cc1)c2ccc(cc2)c3ccccc3
478
+ p-Hydroxybenzaldehyde ,-2.003,1,122.12299999999998,1,1,1,37.3,-0.96,Oc1ccc(C=O)cc1
479
+ Bromomethane,-1.109,1,94.939,0,0,0,0.0,-0.79,CBr
480
+ Coumachlor,-4.553999999999999,1,342.7780000000001,1,3,4,67.50999999999999,-5.8389999999999995,CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O
481
+ 5-methylcytosine,-0.257,1,125.13099999999999,2,1,0,71.77000000000001,-1.4580000000000002,Nc1c(C)c[nH]c(=O)n1
482
+ benodanil,-4.245,1,323.133,1,2,2,29.1,-4.21,c1c(NC(=O)c2ccccc2(I))cccc1
483
+ Riboflavin,-1.865,1,376.36900000000014,5,3,5,161.56,-3.685,Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C
484
+ o-Fluorobromobenzene,-3.467,1,175.0,0,1,0,0.0,-2.7,Fc1ccccc1Br
485
+ Permethrin,-7.129,1,391.2940000000001,0,3,6,35.53,-6.291,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2
486
+ 3-Propanoyloxymethylphenytoin,-3.128,1,338.36300000000006,1,3,5,75.71,-4.907,O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3
487
+ Cyclopentane ,-2.0380000000000003,2,70.135,0,1,0,0.0,-2.64,C1CCCC1
488
+ o-Toluidine,-1.922,1,107.156,1,1,0,26.02,-2.21,Cc1ccccc1N
489
+ Estragole,-3.074,1,148.205,0,1,3,9.23,-2.92,c1(OC)ccc(CC=C)cc1
490
+ karbutilate,-2.655,1,279.34,2,1,2,70.67,-2.93,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1
491
+ 3-Methyl-1-Butene,-1.994,1,70.135,0,0,1,0.0,-2.73,CC(C)C=C
492
+ 2-Hydroxypyridine,-1.655,1,95.101,1,1,0,33.120000000000005,1.02,Oc1ccccn1
493
+ Ethane,-1.1320000000000001,1,30.07,0,0,0,0.0,-1.36,CC
494
+ "1,2-Dichlorobenzene",-3.4819999999999998,1,147.00399999999996,0,1,0,0.0,-3.05,Clc1ccccc1Cl
495
+ mercaptobenzothiazole,-3.411,1,167.25799999999998,1,2,0,12.89,-3.18,Sc2nc1ccccc1s2
496
+ "2,2',3,3',4,4',5,5',6,6'-PCB",-9.589,1,498.66200000000026,0,2,1,0.0,-11.6,Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
497
+ Methoxsalen,-3.25,1,216.19199999999995,0,3,1,52.58,-3.6639999999999997,COc2c1occc1cc3ccc(=O)oc23
498
+ Acetamide,0.494,1,59.068,1,0,0,43.09,1.58,CC(=O)N
499
+ 1-Methylnaphthalene,-3.802,1,142.201,0,2,0,0.0,-3.7,Cc1cccc2ccccc12
500
+ Napropamide,-4.088,1,271.36,0,2,5,29.540000000000003,-3.57,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
501
+ "3,3-Dimethyl-2-butanol",-1.2919999999999998,1,102.17699999999999,1,0,0,20.23,-0.62,CC(O)C(C)(C)C
502
+ Methyl pentanoate,-1.545,1,116.15999999999998,0,0,3,26.3,-1.36,CCCC(=O)OCC
503
+ Menadione,-2.667,1,172.18299999999996,0,2,0,34.14,-3.03,CC2=CC(=O)c1ccccc1C2=O
504
+ Phenanthrene,-4.518,2,178.23399999999998,0,3,0,0.0,-5.26,c1ccc2c(c1)ccc3ccccc32
505
+ "2,4-Dimethylpyridine",-2.0980000000000003,1,107.15599999999999,0,1,0,12.89,0.38,Cc1ccnc(C)c1
506
+ 1-Nonanol,-2.46,1,144.258,1,0,7,20.23,-3.01,CCCCCCCCCO
507
+ Dibromomethane,-1.883,1,173.83499999999998,0,0,0,0.0,-1.17,BrCBr
508
+ Dexamethasone,-3.4,1,392.4670000000002,3,4,2,94.83,-3.59,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
509
+ "2,6-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.89,Cc1ccc2cc(C)ccc2c1
510
+ Butylate,-3.4530000000000003,1,217.378,0,0,5,20.310000000000002,-3.68,CCSC(=O)N(CC(C)C)CC(C)C
511
+ nitroglycerin,-2.029,1,227.08499999999998,0,0,8,157.11,-2.22,O=N(=O)OCC(CON(=O)=O)ON(=O)=O
512
+ m-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.19,Nc1cccc(c1)N(=O)=O
513
+ 1-Chlorobutane,-1.94,1,92.56899999999999,0,0,2,0.0,-2.03,CCCCCl
514
+ triforine,-3.715,1,430.9340000000001,2,1,6,64.68,-4.19,ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl
515
+ 6-aminochrysene,-4.849,1,243.309,1,4,0,26.02,-6.2,Nc3cc2c1ccccc1ccc2c4ccccc34
516
+ RTI 17,-4.227,1,269.373,0,3,1,19.37,-4.706,CCN2c1ccccc1N(C)C(=S)c3cccnc23
517
+ Nitrazepam,-3.4730000000000003,1,281.271,1,3,2,84.6,-3.7960000000000003,O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O
518
+ "1,3-diethylthiourea",-1.028,1,132.232,2,0,2,24.06,-1.46,CCNC(=S)NCC
519
+ "2,3,5-Trichlorophenol",-3.78,1,197.44799999999998,1,1,0,20.23,-2.67,Oc1cc(Cl)cc(Cl)c1Cl
520
+ Propyl propanoate,-1.545,1,116.15999999999998,0,0,3,26.3,-1.34,CCCCC(=O)OC
521
+ Aniline ,-1.632,1,93.12899999999999,1,1,0,26.02,-0.41,Nc1ccccc1
522
+ Acenapthylene,-3.682,2,152.19599999999994,0,3,0,0.0,-3.96,C1=Cc2cccc3cccc1c23
523
+ Atratone,-3.185,1,211.26899999999998,2,1,5,71.96000000000001,-2.084,CCNc1nc(NC(C)C)nc(OC)n1
524
+ Benzo(a)pyrene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.699,c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
525
+ Bromoethane,-1.5290000000000001,1,108.966,0,0,0,0.0,-1.09,CCBr
526
+ 3-Hexyne,-1.933,1,82.14599999999999,0,0,0,0.0,-1.99,CCC#CCC
527
+ Digitoxin,-6.114,1,764.9499999999999,5,8,7,182.82999999999998,-5.292999999999999,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C
528
+ 2-Methyl-1-Butene,-1.994,1,70.13499999999999,0,0,1,0.0,-2.73,CCC(=C)C
529
+ phenolphthalein,-4.59,1,318.32800000000003,2,4,2,66.76,-2.9,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4
530
+ "1,3,5-Tribromobenzene",-5.27,1,314.802,0,1,0,0.0,-5.6,Brc1cc(Br)cc(Br)c1
531
+ Ronnel,-5.247000000000001,1,321.549,0,1,4,27.69,-5.72,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
532
+ methylthiouracil,-0.547,1,142.18300000000002,2,1,0,48.65,-2.436,Cc1cc(=O)[nH]c(=S)[nH]1
533
+ Eugenol,-2.675,1,164.204,1,1,3,29.46,-1.56,COc1cc(CC=C)ccc1O
534
+ Pyrene,-4.957,2,202.25599999999997,0,4,0,0.0,-6.176,c1cc2ccc3cccc4ccc(c1)c2c34
535
+ Clomazone,-3.077,1,239.702,0,2,2,29.54,-2.338,CC1(C)CON(Cc2ccccc2Cl)C1=O
536
+ 2-Butoxyethanol,-0.775,1,118.17599999999999,1,0,5,29.46,-0.42,CCCCOCCO
537
+ Quintozene,-5.098,1,295.336,0,1,1,43.14,-5.82,Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl
538
+ Androsterone,-3.8819999999999997,1,290.447,1,4,0,37.3,-4.402,CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O
539
+ Flurochloridone,-4.749,1,312.118,0,2,2,20.310000000000002,-4.047,FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O
540
+ Quinoline,-2.6630000000000003,2,129.16199999999998,0,2,0,12.89,-1.3,c1ccc2ncccc2c1
541
+ methyl gallate,-1.913,1,184.147,3,1,1,86.99000000000001,-1.24,COC(=O)c1cc(O)c(O)c(O)c1
542
+ fluconazole,-2.418,1,306.276,1,3,5,81.64999999999999,-1.8,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
543
+ Chlorzoxazone,-2.679,1,169.567,1,2,0,46.0,-2.8310000000000004,Clc2ccc1oc(=O)[nH]c1c2
544
+ "2,2',3,4,4',5',6-PCB",-7.898,1,395.3270000000001,0,2,1,0.0,-7.92,Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
545
+ alloxan,0.436,1,142.07,2,1,0,92.34,-1.25,O=C1NC(=O)C(=O)C(=O)N1
546
+ "1,3-Dichloropropane",-1.618,1,112.98700000000001,0,0,2,0.0,-1.62,ClCCCCl
547
+ m-Fluorobromobenzene,-3.467,1,175.0,0,1,0,0.0,-2.67,Fc1cccc(Br)c1
548
+ p-Chlorobromobenzene,-3.928,1,191.45499999999998,0,1,0,0.0,-3.63,Clc1ccc(Br)cc1
549
+ "2,3-Dimethylbutane",-2.5839999999999996,1,86.178,0,0,1,0.0,-3.65,CC(C)C(C)C
550
+ 1-Butene,-1.655,1,56.108,0,0,1,0.0,-1.94,CCC=C
551
+ cytosine,0.051,1,111.104,2,1,0,71.77000000000001,-1.155,Nc1cc[nH]c(=O)n1
552
+ "1,1,2-Trichlorotrifluoroethane",-3.077,1,187.37500000000003,0,0,1,0.0,-3.04,FC(F)(Cl)C(F)(Cl)Cl
553
+ "O,P'-DDD",-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-6.51,ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl
554
+ o-Nitroanisole,-2.346,1,153.13699999999997,0,1,2,52.37,-1.96,COc1ccccc1N(=O)=O
555
+ Prasterone,-3.5639999999999996,1,288.43100000000004,1,4,0,37.3,-4.12,CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O
556
+ Benzo[ghi]perylene,-6.446000000000001,2,276.338,0,6,0,0.0,-9.017999999999999,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56
557
+ meconin,-0.825,1,196.20199999999997,0,2,2,44.760000000000005,-1.899,c1c(OC)c(OC)C2C(=O)OCC2c1
558
+ Glycerol,0.688,1,92.09400000000001,3,0,2,60.69,1.12,OCC(O)CO
559
+ Guaiacol,-1.9409999999999998,1,124.13899999999997,1,1,1,29.46,-1.96,COc1ccccc1O
560
+ chlorpyrifos,-4.9719999999999995,1,350.591,0,1,6,40.58,-5.67,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
561
+ Antipyrene,-1.733,1,188.23000000000002,0,2,1,26.93,0.715,Cc1cc(=O)n(c2ccccc2)n1C
562
+ simazine,-2.8110000000000004,1,201.661,2,1,4,62.730000000000004,-4.55,CCNc1nc(Cl)nc(NCC)n1
563
+ Simetryn,-2.6889999999999996,1,213.31,0,1,3,45.150000000000006,-2.676,CSc1nc(nc(n1)N(C)C)N(C)C
564
+ Ethylene,-0.815,1,28.053999999999995,0,0,0,0.0,-0.4,C=C
565
+ "3,3-Dimethyl-1-butanol",-1.365,1,102.17699999999999,1,0,1,20.23,-0.5,CC(C)(C)CCO
566
+ 5-Allyl-5-ethylbarbital,-1.368,1,196.20599999999996,2,1,3,75.27000000000001,-1.614,O=C1NC(=O)NC(=O)C1(CC)CC=C
567
+ "2,3,4-Trichlorophenol",-3.705,1,197.448,1,1,0,20.23,-2.67,Oc1ccc(Cl)c(Cl)c1Cl
568
+ Difenoxuron,-3.928,1,286.331,1,2,4,50.800000000000004,-4.16,COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2
569
+ 4-Ethyltoluene,-3.3280000000000003,1,120.19499999999996,0,1,1,0.0,-3.11,CCc1ccc(C)cc1
570
+ Diisopropylsulfide,-2.162,1,118.24499999999999,0,0,2,0.0,-2.24,CC(C)SC(C)C
571
+ "1,3-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-2.29,O=N(=O)c1cccc(c1)N(=O)=O
572
+ Ethion,-5.471,1,384.4870000000002,0,0,12,36.92,-5.54,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
573
+ cortisone acetate,-3.426,1,402.48700000000025,1,4,3,97.74000000000001,-4.21,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C
574
+ Metronidazole,-0.8590000000000001,1,171.15599999999998,1,1,3,81.19,-1.22,Cc1ncc(N(=O)=O)n1CCO
575
+ p-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.66,Nc1ccc(Cl)cc1
576
+ "2,2-Dimethylpentanol",-1.719,1,116.20399999999998,1,0,3,20.23,-1.52,CCCC(C)(C)CO
577
+ Methoproptryne,-3.259,1,271.39,2,1,8,71.96000000000001,-2.928,COCCCNc1nc(NC(C)C)nc(SC)n1
578
+ Norea,-2.47,1,222.33199999999994,1,3,1,32.34,-3.1710000000000003,CN(C)C(=O)NC1CC2CC1C3CCCC23
579
+ t-Butylbenzene ,-3.554,1,134.22199999999998,0,1,0,0.0,-3.66,CC(C)(C)c1ccccc1
580
+ kebuzone,-2.645,1,322.36400000000003,0,3,5,57.690000000000005,-3.27,CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
581
+ prednisolone acetate,-3.5069999999999997,1,402.48700000000014,2,4,3,100.90000000000002,-4.37,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C
582
+ Methyl propyl ether ,-0.718,1,74.12299999999999,0,0,2,9.23,-0.39,CCCOC
583
+ Isopropyl acetate,-1.1909999999999998,1,102.133,0,0,1,26.3,-0.55,CC(C)OC(=O)C
584
+ Bromobenzene,-3.345,1,157.01,0,1,0,0.0,-2.55,Brc1ccccc1
585
+ testosterone propionate,-4.87,1,344.4950000000001,0,4,2,43.370000000000005,-5.37,CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
586
+ allopurinol,-0.84,1,136.114,2,2,0,74.43,-2.266,O=c1[nH]cnc2[nH]ncc12
587
+ diphenamid,-3.147,1,239.318,0,2,3,20.310000000000002,-2.98,CN(C)C(=O)C(c1ccccc1)c2ccccc2
588
+ phthalimide,-1.882,1,147.13299999999998,1,2,0,46.17,-2.61,O=C1NC(=O)c2ccccc12
589
+ Fenarimol,-4.1080000000000005,1,331.202,1,3,3,46.010000000000005,-4.38,OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl
590
+ Methyl benzoate ,-2.4619999999999997,1,136.14999999999998,0,1,1,26.3,-1.85,COC(=O)c1ccccc1
591
+ 1-methyluracil,-0.375,1,126.115,1,1,0,54.86,-0.807,Cn1ccc(=O)[nH]c1=O
592
+ oxyphenbutazone,-3.739,1,324.38000000000005,1,3,5,60.85000000000001,-3.73,CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
593
+ "2,2',3,5'-PCB",-6.155,1,291.9920000000001,0,2,1,0.0,-6.47,Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl
594
+ Quinethazone,-2.184,1,289.7440000000001,3,2,2,101.28999999999999,-3.29,CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O
595
+ Cyclopentene ,-1.72,2,68.11900000000001,0,1,0,0.0,-2.1,C1CC=CC1
596
+ alloxantin,0.919,1,286.156,6,2,1,191.0,-1.99,C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O)
597
+ Nonane,-3.678,1,128.259,0,0,6,0.0,-5.88,CCCCCCCCC
598
+ 5-Methylchrysene,-5.931,1,242.321,0,4,0,0.0,-6.59,c1cccc2c3c(C)cc4ccccc4c3ccc12
599
+ Phenetole,-2.66,1,122.16699999999996,0,1,2,9.23,-2.33,CCOc1ccccc1
600
+ ethyl cinnamate,-3.0980000000000003,1,176.215,0,1,3,26.3,-3.0,CCOC(=O)C=Cc1ccccc1
601
+ Clonazepam,-3.707,1,315.716,1,3,2,84.6,-3.4989999999999997,Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O
602
+ p-Toluenesulfonamide ,-1.815,1,171.22099999999998,1,1,1,60.16,-1.74,Cc1ccc(cc1)S(=O)(=O)N
603
+ Chlorbufam,-3.6289999999999996,1,223.659,1,1,2,38.33,-2.617,CC(OC(=O)Nc1cccc(Cl)c1)C#C
604
+ Diazepam,-4.05,1,284.74600000000004,0,3,1,32.67,-3.7539999999999996,CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23
605
+ 2-Methyl-3-pentanol,-1.308,1,102.17699999999999,1,0,2,20.23,-0.7,CCC(O)C(C)C
606
+ fensulfothion,-3.283,1,308.36100000000005,0,1,7,44.760000000000005,-2.3,CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O
607
+ Testosterone,-3.659,1,288.431,1,4,0,37.3,-4.02,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O
608
+ Heptane,-2.97,1,100.205,0,0,4,0.0,-4.53,CCCCCCC
609
+ 1-Napthol,-3.08,1,144.17299999999997,1,2,0,20.23,-2.22,Oc1cccc2ccccc12
610
+ "cis-1,2-Dimethylcyclohexane",-3.305,1,112.216,0,1,0,0.0,-4.3,C/C1CCCCC1\C
611
+ Cholanthrene,-5.942,2,254.33199999999997,0,5,0,0.0,-7.85,C1Cc2c3c1cccc3cc4c2ccc5ccccc54
612
+ Medrogestone,-4.593,1,340.5070000000001,0,4,1,34.14,-5.27,CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C
613
+ 2-Heptanone,-1.554,1,114.18799999999999,0,0,4,17.07,-1.45,CCCCCC(=O)C
614
+ Acephate,-0.41600000000000004,1,183.16899999999998,1,0,3,55.4,0.54,COP(=O)(NC(C)=O)SC
615
+ DEF,-4.074,1,314.5220000000001,0,0,12,17.07,-5.14,CCCCSP(=O)(SCCCC)SCCCC
616
+ Trichlomethiazide,-2.98,1,380.66200000000003,3,2,2,118.35999999999999,-2.68,NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl
617
+ 2-Methy-2-Butene,-1.994,1,70.13499999999999,0,0,0,0.0,-2.56,CC=C(C)C
618
+ "1,2,4-Trimethylbenzene",-3.343,1,120.195,0,1,0,0.0,-3.31,Cc1ccc(C)c(C)c1
619
+ "2,4,5-Trichlorophenol ",-3.78,1,197.448,1,1,0,20.23,-2.21,Oc1cc(Cl)c(Cl)cc1Cl
620
+ phenanthridine,-3.713,2,179.22199999999998,0,3,0,12.89,-2.78,c1ccc2c(c1)cnc3ccccc23
621
+ 3-Methyl-3-hexanol,-1.663,1,116.20399999999998,1,0,3,20.23,-0.98,CCCC(C)(O)CC
622
+ Octane,-3.324,1,114.232,0,0,5,0.0,-5.24,CCCCCCCC
623
+ Anthracene,-4.518,2,178.23399999999995,0,3,0,0.0,-6.35,c1ccc2cc3ccccc3cc2c1
624
+ Phenylhydrazine,-1.8659999999999999,1,108.14399999999998,2,1,1,38.05,0.07,NNc1ccccc1
625
+ Cyclooctane,-3.355,2,112.21600000000001,0,1,0,0.0,-4.15,C1CCCCCCC1
626
+ "5,5-Diallylbarbital",-1.4709999999999999,1,208.21699999999996,2,1,4,75.27000000000001,-2.077,O=C1NC(=O)NC(=O)C1(CC=C)CC=C
627
+ Trichloromethane,-1.8119999999999998,1,119.37800000000001,0,0,0,0.0,-1.17,ClC(Cl)Cl
628
+ 1-Methylcyclohexene ,-2.574,1,96.17300000000002,0,1,0,0.0,-3.27,CC1=CCCCC1
629
+ Khellin,-3.603,1,260.24499999999995,0,3,2,61.81,-3.0210000000000004,COc2c1occc1c(OC)c3c(=O)cc(C)oc23
630
+ Benzo(j)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.0,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45
631
+ 2-Ethylbutanal,-1.5230000000000001,1,100.16099999999999,0,0,3,17.07,-1.52,CCC(CC)C=O
632
+ Dipropyl ether,-1.426,1,102.17699999999999,0,0,4,9.23,-1.62,CCCOCCC
633
+ 1-Tetradecanol,-4.231,1,214.39299999999994,1,0,12,20.23,-5.84,CCCCCCCCCCCCCCO
634
+ "2,3,6-Trichlorophenol",-3.572,1,197.44799999999998,1,1,0,20.23,-2.64,Oc1c(Cl)ccc(Cl)c1Cl
635
+ Urea,0.8320000000000001,1,60.056,2,0,0,69.11,0.96,NC(=O)N
636
+ 1-Pentyne,-1.446,1,68.11899999999999,0,0,1,0.0,-1.64,CCCC#C
637
+ "1,3-Dibromobenzene",-4.298,1,235.90599999999998,0,1,0,0.0,-3.54,Brc1cccc(Br)c1
638
+ 1-Octadecanol,-5.649,1,270.50099999999986,1,0,16,20.23,-8.4,CCCCCCCCCCCCCCCCCCO
639
+ hematein,-1.795,1,300.266,4,4,0,107.22000000000001,-2.7,c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21
640
+ hydroxychlordene,-4.156000000000001,1,354.8749999999999,1,3,0,20.23,-5.46,OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
641
+ Isopentyl formate,-1.449,1,116.15999999999998,0,0,4,26.3,-1.52,CC(C)CCOC=O
642
+ biquinoline,-4.9030000000000005,2,256.308,0,4,1,25.78,-5.4,c2ccc1nc(ccc1c2)c4ccc3ccccc3n4
643
+ Triethyl phosphate,-0.953,1,182.15599999999998,0,0,6,44.760000000000005,0.43,CCOP(=O)(OCC)OCC
644
+ Chlordene,-5.152,1,338.876,0,3,0,0.0,-5.64,ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl
645
+ 2-Nitropropane,-0.743,1,89.094,0,0,1,43.14,-0.62,CC(C)N(=O)=O
646
+ Carbazole,-3.8360000000000003,2,167.21099999999998,1,3,0,15.79,-5.27,c1ccc2c(c1)[nH]c3ccccc32
647
+ Erythritol,0.675,1,122.11999999999999,4,0,3,80.92,0.7,OCC(O)C(O)CO
648
+ Risocaine,-2.7089999999999996,1,179.21899999999997,1,1,3,52.32,-2.452,CCCOC(=O)c1ccc(N)cc1
649
+ Succinimide,0.282,1,99.089,1,1,0,46.17,0.3,O=C1CCC(=O)N1
650
+ bupirimate,-3.4930000000000003,1,316.4270000000001,1,1,8,84.42,-4.16,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C
651
+ RTI 16,-3.411,1,270.361,0,3,1,32.260000000000005,-4.6339999999999995,CCN2c1ncccc1N(C)C(=S)c3cccnc23
652
+ Tetrahydropyran ,-0.978,2,86.134,0,1,0,9.23,-0.03,C1CCOCC1
653
+ 1-Heptyne,-2.155,1,96.17299999999999,0,0,3,0.0,-3.01,CCCCCC#C
654
+ 3-Methylcholanthrene,-6.311,1,268.3589999999999,0,5,0,0.0,-7.92,c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2
655
+ Ethyl benzoate ,-2.775,1,150.177,0,1,2,26.3,-2.32,CCOC(=O)c1ccccc1
656
+ 1-Chloro-2-methylpropane,-1.9240000000000002,1,92.569,0,0,1,0.0,-2.0,ClCC(C)C
657
+ Ethinyl estradiol,-4.317,1,296.41,2,4,0,40.46,-4.3,CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C
658
+ methyl laurate,-4.025,1,214.34899999999996,0,0,10,26.3,-4.69,CCCCCCCCCCCC(=O)OC
659
+ Napthacene,-5.568,2,228.29399999999998,0,4,0,0.0,-8.6,c1ccc2cc3cc4ccccc4cc3cc2c1
660
+ 1-Bromopentane,-2.658,1,151.047,0,0,3,0.0,-3.08,CCCCCBr
661
+ trans-2-Heptene ,-2.784,1,98.18899999999998,0,0,3,0.0,-3.82,CCCC/C=C/C
662
+ Metranidazole,-0.8590000000000001,1,171.15599999999998,1,1,3,81.19,-1.26,Cc1ncc(N(=O)=O)n1CCO
663
+ Pentylcyclopentane,-3.8689999999999998,1,140.26999999999998,0,1,4,0.0,-6.08,CCCCCC1CCCC1
664
+ "2,2',3,5,5',6-PCB",-7.261,1,360.88200000000006,0,2,1,0.0,-7.42,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl
665
+ 5-Ethyl-5-isopropylbarbituric acid,-1.6030000000000002,1,198.22199999999998,2,1,2,75.27000000000001,-2.148,O=C1NC(=O)NC(=O)C1(CC)C(C)C
666
+ "1,1,1-Trichloroethane",-2.2319999999999998,1,133.405,0,0,0,0.0,-2.0,CC(Cl)(Cl)Cl
667
+ Cyclohexyl-5-spirobarbituric acid,-1.405,1,196.206,2,2,0,75.27,-3.06,O=C2NC(=O)C1(CCCCC1)C(=O)N2
668
+ dimetan,-2.3040000000000003,1,211.26099999999994,0,1,1,46.61,-0.85,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1
669
+ 4-Bromotoluene,-3.667,1,171.03700000000003,0,1,0,0.0,-3.19,Cc1ccc(Br)cc1
670
+ Rovral,-4.004,1,330.17100000000005,1,2,2,69.72,-4.376,CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2
671
+ Benfluralin,-5.205,1,335.28200000000004,0,1,7,89.51999999999998,-5.53,CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
672
+ "2,4,6-Trimethylphenol",-2.9410000000000003,1,136.194,1,1,0,20.23,-2.05,Cc1cc(C)c(O)c(C)c1
673
+ Benzene ,-2.418,2,78.11399999999999,0,1,0,0.0,-1.64,c1ccccc1
674
+ p-Chloroiodobenzene,-4.3839999999999995,1,238.45499999999998,0,1,0,0.0,-4.03,Clc1ccc(I)cc1
675
+ Metoxuron,-2.6830000000000003,1,228.67899999999997,1,1,2,41.57,-2.5639999999999996,COc1ccc(NC(=O)N(C)C)cc1Cl
676
+ propachlor,-3.0180000000000002,1,211.69200000000004,0,1,3,20.310000000000002,-2.48,CC(C)N(C(=O)CCl)c1ccccc1
677
+ Styrene,-2.85,1,104.15199999999997,0,1,1,0.0,-2.82,C=Cc1ccccc1
678
+ Dimethoxymethane,0.092,1,76.095,0,0,2,18.46,0.48,COCOC
679
+ o-Xylene ,-3.0039999999999996,1,106.16799999999999,0,1,0,0.0,-2.8,Cc1ccccc1C
680
+ Butan-2-ol,-0.616,1,74.12299999999999,1,0,1,20.23,0.47,CCC(C)O
681
+ "1,4-Benzenediol",-1.59,1,110.11199999999998,2,1,0,40.46,-0.17,Oc1ccc(O)cc1
682
+ Benzo(b)fluorene,-5.189,2,216.283,0,4,0,0.0,-8.04,C1c2ccccc2c3cc4ccccc4cc13
683
+ hydantoin,0.603,1,100.077,2,1,0,58.2,-0.4,O=C1CNC(=O)N1
684
+ 4-hexylresorcinol,-3.4930000000000003,1,194.27399999999992,2,1,5,40.46,-2.59,c1(O)cc(O)ccc1CCCCCC
685
+ allicin,-2.045,1,162.27899999999997,0,0,5,17.07,-0.83,C=CCS(=O)SCC=C
686
+ "5,6-Dimethylchrysene",-6.265,1,256.348,0,4,0,0.0,-7.01,Cc1c(C)c2c3ccccc3ccc2c4ccccc14
687
+ Betamethasone-17-valerate,-5.062,1,476.5850000000002,2,4,6,100.90000000000002,-4.71,CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO
688
+ uric acid,-0.541,1,168.112,4,2,0,114.36999999999998,-3.93,O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2
689
+ "2,3,4,6-Tetrachlorophenol",-4.203,1,231.89299999999997,1,1,0,20.23,-3.1,Oc1c(Cl)cc(Cl)c(Cl)c1Cl
690
+ DDT,-6.638,1,354.491,0,2,2,0.0,-7.15,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
691
+ Isobutyl formate,-1.095,1,102.13299999999998,0,0,3,26.3,-1.01,CC(C)COC=O
692
+ RTI 13,-4.45,1,322.29,1,3,1,58.120000000000005,-4.207,CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23
693
+ Hexane ,-2.615,1,86.178,0,0,3,0.0,-3.84,CCCCCC
694
+ methyl nicotinate,-1.621,1,137.138,0,1,1,39.19,-0.46,COC(=O)c1cccnc1
695
+ Bendroflumethiazide,-3.741,1,421.4220000000001,3,3,3,118.35999999999999,-3.59,NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F
696
+ "2,3,3',4,4',5-PCB",-7.425,1,360.88200000000006,0,2,1,0.0,-7.82,Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
697
+ Triphenylene,-5.568,2,228.29399999999998,0,4,0,0.0,-6.726,c1ccc2c(c1)c3ccccc3c4ccccc24
698
+ Dienestrol,-4.775,1,266.34,2,2,3,40.46,-4.95,CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2
699
+ Di(2-ethylhexyl)-phthalate,-7.117000000000001,1,390.5640000000003,0,1,14,52.60000000000001,-6.96,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
700
+ 2-Ethyl pyridine,-2.051,1,107.15599999999998,0,1,1,12.89,0.51,CCc1ccccn1
701
+ Naled,-3.548,1,380.784,0,0,5,44.760000000000005,-2.28,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
702
+ Biphenyl,-4.079,2,154.21199999999996,0,2,1,0.0,-4.345,c1ccc(cc1)c2ccccc2
703
+ Altretamine,-2.492,1,210.285,0,1,3,48.39000000000001,-3.364,CN(C)c1nc(nc(n1)N(C)C)N(C)C
704
+ Cycloheptyl-5-spirobarbituric acid,-1.844,1,210.23299999999998,2,2,0,75.27,-3.168,O=C2NC(=O)C1(CCCCCC1)C(=O)N2
705
+ Fructose,0.47100000000000003,1,180.156,5,1,2,110.38000000000001,0.64,OCC1OC(O)(CO)C(O)C1O
706
+ "3,5-Dimethylphenol",-2.6519999999999997,1,122.16699999999997,1,1,0,20.23,-1.4,Cc1cc(C)cc(O)c1
707
+ Barban,-4.16,1,258.104,1,1,2,38.33,-4.37,ClCC#CCOC(=O)Nc1cccc(Cl)c1
708
+ p-Chloroacetanilide,-2.642,1,169.611,1,1,1,29.1,-2.843,CC(=O)Nc1ccc(Cl)cc1
709
+ "2,2',3,4,5,5',6-PCB",-7.898,1,395.3270000000001,0,2,1,0.0,-8.94,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
710
+ "2,2-Dimethylbutane",-2.5839999999999996,1,86.17799999999998,0,0,0,0.0,-3.55,CCC(C)(C)C
711
+ N-Methylaniline ,-2.097,1,107.15599999999998,1,1,1,12.03,-1.28,CNc1ccccc1
712
+ Hydrocortisone 21-acetate,-3.6919999999999997,1,404.5030000000002,2,4,3,100.90000000000002,-4.88,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
713
+ Lorazepam,-3.75,1,321.163,2,3,1,61.690000000000005,-3.6039999999999996,OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O
714
+ 3-Chlorophenol,-2.761,1,128.558,1,1,0,20.23,-0.7,Oc1cccc(Cl)c1
715
+ chlorothiazide,-1.7519999999999998,1,295.72900000000004,2,2,1,118.69,-3.05,NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl
716
+ 5-Methyl-5-ethylbarbituric acid,-0.9109999999999999,1,170.16799999999998,2,1,1,75.27000000000001,-1.228,O=C1NC(=O)NC(=O)C1(C)CC
717
+ Diphenylmethane,-4.09,2,168.239,0,2,2,0.0,-4.08,C(c1ccccc1)c2ccccc2
718
+ Propazine,-3.3289999999999997,1,229.71500000000003,2,1,4,62.730000000000004,-4.43,CC(C)Nc1nc(Cl)nc(NC(C)C)n1
719
+ 2-Methylpentanol,-1.381,1,102.17699999999999,1,0,3,20.23,-1.11,CCCC(C)CO
720
+ 2-Methyl-2-hexanol,-1.663,1,116.20399999999998,1,0,3,20.23,-1.08,CCCCC(C)(C)O
721
+ Ethylbenzene,-2.988,1,106.16799999999996,0,1,1,0.0,-2.77,CCc1ccccc1
722
+ Heptachlor,-5.26,1,373.3209999999999,0,3,0,0.0,-6.317,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
723
+ Fenpropathrin,-6.15,1,349.43000000000006,0,3,5,59.32000000000001,-6.025,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
724
+ Methoprene,-4.795,1,310.47800000000007,0,0,10,35.53,-5.19,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C
725
+ Prometryn,-3.693,1,241.364,2,1,5,62.730000000000004,-4.1,CSc1nc(NC(C)C)nc(NC(C)C)n1
726
+ Buturon,-3.199,1,236.702,1,1,2,32.34,-3.9,CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1
727
+ "2,3-Dimethylnaphthalene",-4.1160000000000005,1,156.22799999999998,0,2,0,0.0,-4.72,Cc1cc2ccccc2cc1C
728
+ "2,4',5-PCB",-5.7620000000000005,1,257.547,0,2,1,0.0,-6.25,Clc1ccc(cc1)c2cc(Cl)ccc2Cl
729
+ "2,3',4,4',5-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.39,Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl
730
+ 2-cyanoguanidine,0.361,1,84.082,2,0,0,88.19,-0.31,NC(N)=NC#N
731
+ Chloropicrin,-1.8659999999999999,1,164.375,0,0,0,43.14,-2.0,ClC(Cl)(Cl)N(=O)=O
732
+ "2,6-PCB",-4.984,1,223.102,0,2,1,0.0,-5.21,Clc1cccc(Cl)c1c2ccccc2
733
+ p-Methoxybenzaldehyde,-2.252,1,136.14999999999998,0,1,2,26.3,-1.49,COc1ccc(C=O)cc1
734
+ 4-Nitroacetanilide,-2.219,1,180.16299999999998,1,1,2,72.24000000000001,-2.6919999999999997,CC(=O)Nc1ccc(cc1)N(=O)=O
735
+ Ethyl heptanoate,-2.608,1,158.24099999999999,0,0,6,26.3,-2.74,CCCCCCC(=O)OCC
736
+ indazole,-2.34,2,118.13899999999998,1,2,0,28.68,-2.16,c2ccc1[nH]ncc1c2
737
+ triamcinolone acetonide,-3.928,1,434.50400000000025,2,5,2,93.06000000000002,-4.31,CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO
738
+ guanine,-0.67,1,151.129,3,2,0,100.44999999999999,-3.583,Nc2nc1[nH]cnc1c(=O)[nH]2
739
+ Stanolone,-3.8819999999999997,1,290.44699999999995,1,4,0,37.3,-4.743,CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O
740
+ 1-Hexene-3-ol,-1.199,1,100.16099999999999,1,0,3,20.23,-0.59,CCCC(O)C=C
741
+ norbormide,-4.238,1,511.5810000000002,2,7,5,92.18,-3.931,OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7
742
+ Dibutyl ether ,-2.135,1,130.231,0,0,6,9.23,-1.85,CCCCOCCCC
743
+ RTI 6,-3.335,1,313.36100000000005,2,3,4,81.59000000000002,-3.36,CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23
744
+ Flucytosine,-0.132,1,129.09399999999997,2,1,0,71.77,-0.972,Nc1nc(=O)[nH]cc1F
745
+ stadacaine,-5.127999999999999,1,293.40700000000004,0,1,9,38.77,-3.84,CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC
746
+ 2-Methyl-2-heptanol,-2.017,1,130.231,1,0,4,20.23,-1.72,CCCCCC(C)(C)O
747
+ Hexamethylbenzene,-4.361000000000001,1,162.27599999999998,0,1,0,0.0,-5.23,Cc1c(C)c(C)c(C)c(C)c1C
748
+ Pteridine,-0.9059999999999999,2,132.12599999999998,0,2,0,51.56,0.02,c2cnc1ncncc1n2
749
+ Parathion,-3.949,1,291.26500000000004,0,1,7,70.83000000000001,-4.66,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O
750
+ indoline,-2.195,2,119.16699999999999,1,2,0,12.03,-1.04,c2ccc1NCCc1c2
751
+ 1-Nitronapthalene,-3.4139999999999997,1,173.171,0,2,1,43.14,-3.54,O=N(=O)c1cccc2ccccc12
752
+ 3-Methyl-2-pentanone,-1.266,1,100.16099999999999,0,0,2,17.07,-0.67,CCC(C)C(=O)C
753
+ bromadiolone,-7.877000000000001,1,527.4140000000002,2,5,6,70.67,-4.445,OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5
754
+ Nitromethane,-0.042,1,61.040000000000006,0,0,0,43.14,0.26,CN(=O)=O
755
+ Triallate,-4.578,1,304.66999999999996,0,0,4,20.310000000000002,-4.88,CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl
756
+ Indole,-2.654,2,117.15099999999997,1,2,0,15.79,-1.52,c2ccc1[nH]ccc1c2
757
+ Androstenedione,-3.3930000000000002,1,286.415,0,4,0,34.14,-3.69,CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O
758
+ Xipamide,-3.642,1,354.8150000000001,3,2,3,109.48999999999998,-3.79,Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O
759
+ Ethylcyclohexane,-3.245,1,112.21600000000001,0,1,1,0.0,-4.25,CCC1CCCCC1
760
+ Mebendazole,-4.118,1,295.298,2,3,3,84.07999999999998,-3.88,COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3
761
+ RTI 12,-3.446,1,288.73800000000006,0,3,1,49.330000000000005,-4.114,CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23
762
+ Carbaryl,-3.0869999999999997,1,201.225,1,2,1,38.33,-3.2239999999999998,CNC(=O)Oc1cccc2ccccc12
763
+ Ethyne,-0.252,1,26.037999999999997,0,0,0,0.0,0.29,C#C
764
+ "3,5-Dimethylpyridine",-2.0980000000000003,1,107.15599999999998,0,1,0,12.89,0.38,Cc1cncc(C)c1
765
+ "1,4-Cyclohexadiene",-1.8419999999999999,2,80.12999999999998,0,1,0,0.0,-2.06,C1C=CCC=C1
766
+ Mecarbam,-3.738,1,329.3800000000001,0,0,8,65.07000000000001,-2.5180000000000002,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
767
+ 1-Phenylethanol,-1.919,1,122.16699999999996,1,1,1,20.23,-0.92,CC(O)c1ccccc1
768
+ "1,2-Dichloropropane",-1.794,1,112.98700000000001,0,0,1,0.0,-1.6,CC(Cl)CCl
769
+ 2-Ethyl-2-hexanal,-2.081,1,126.19899999999998,0,0,4,17.07,-2.46,CCCC=C(CC)C=O
770
+ methyltestosterone acetate,-4.863,1,344.4950000000001,0,4,1,43.370000000000005,-5.284,CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
771
+ "2,4,6-PCB",-5.604,1,257.547,0,2,1,0.0,-6.14,Clc1ccc(cc1)c2c(Cl)cccc2Cl
772
+ Triclosan,-5.645,1,289.54499999999996,1,2,2,29.46,-4.46,Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
773
+ Corticosterone,-3.4539999999999997,1,346.46700000000016,2,4,2,74.6,-3.24,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO
774
+ "1,3,5-Trimethylbenzene ",-3.375,1,120.19499999999998,0,1,0,0.0,-3.4,Cc1cc(C)cc(C)c1
775
+ dioctyl phthalate,-7.148,1,390.56400000000036,0,1,16,52.60000000000001,-5.115,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
776
+ 1-Pentadecanol,-4.586,1,228.41999999999993,1,0,13,20.23,-6.35,CCCCCCCCCCCCCCCO
777
+ "2,2',6,6'-PCB",-5.915,1,291.99199999999996,0,2,1,0.0,-7.39,Clc1cccc(Cl)c1c2c(Cl)cccc2Cl
778
+ "5,5-Dimethylbarbituric acid",-0.556,1,156.141,2,1,0,75.27000000000001,-1.742,O=C1NC(=O)NC(=O)C1(C)C
779
+ 2-Iodopropane,-2.4859999999999998,1,169.993,0,0,0,0.0,-2.09,CC(C)I
780
+ "1,2-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.1,O=N(=O)c1ccccc1N(=O)=O
781
+ 3-Methyl-2-butanone,-0.912,1,86.13399999999999,0,0,1,17.07,-0.12,CC(C)C(=O)C
782
+ Tricyclazole,-2.8680000000000003,1,189.24300000000002,0,3,0,30.19,-2.07,Cc2cccc3sc1nncn1c23
783
+ 2-Octanone,-1.909,1,128.21499999999997,0,0,5,17.07,-2.05,CCCCCCC(=O)C
784
+ Methyl nonanoate,-2.9619999999999997,1,172.268,0,0,7,26.3,-3.38,CCCCCCCCC(=O)OC
785
+ Thalidomide,-1.944,1,258.233,1,3,1,83.55000000000001,-2.676,O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13
786
+ Trifluralin,-5.205,1,335.28200000000004,0,1,7,89.51999999999998,-5.68,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
787
+ Cyclopentyl-5-spirobarbituric acid,-0.966,1,182.179,2,2,0,75.27,-2.349,O=C2NC(=O)C1(CCCC1)C(=O)N2
788
+ Cycluron,-2.6289999999999996,1,198.30999999999992,1,1,1,32.34,-2.218,CN(C)C(=O)NC1CCCCCCC1
789
+ Mirex,-6.155,1,545.5460000000002,0,6,0,0.0,-6.8,ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl
790
+ aminopyrine,-2.129,1,231.299,0,2,2,30.17,-0.364,CN(C)c2c(C)n(C)n(c1ccccc1)c2=O
791
+ 3-Pentanol,-0.97,1,88.15,1,0,2,20.23,-0.24,CCC(O)CC
792
+ p-Nitrotoluene,-2.64,1,137.138,0,1,1,43.14,-2.49,Cc1ccc(cc1)N(=O)=O
793
+ bromopropylate,-5.832999999999999,1,428.12000000000006,1,2,4,46.53,-4.93,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2
794
+ Pyrazon,-2.603,1,221.647,1,2,1,60.91,-2.878,Nc2cnn(c1ccccc1)c(=O)c2Cl
795
+ 2-Methylbutan-2-ol,-0.9540000000000001,1,88.14999999999998,1,0,1,20.23,0.15,CCC(C)(C)O
796
+ p-Cresol,-2.313,1,108.13999999999999,1,1,0,20.23,-0.73,Cc1ccc(O)cc1
797
+ Ethyl formate,-0.402,1,74.07900000000001,0,0,2,26.3,0.15,CCOC=O
798
+ Decalin,-3.715,2,138.254,0,2,0,0.0,-5.19,C1CCC2CCCCC2C1
799
+ Butanethiol ,-1.676,1,90.19099999999999,1,0,2,0.0,-2.18,CCCCS
800
+ Benzo(e)pyrene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-7.8,c1ccc2c(c1)c3cccc4ccc5cccc2c5c43
801
+ Tetrachloroethylene,-3.063,1,165.834,0,0,0,0.0,-2.54,ClC(=C(Cl)Cl)Cl
802
+ 3-Pentanone,-0.912,1,86.134,0,0,2,17.07,-0.28,CCC(=O)CC
803
+ Acrylonitrile,-0.354,1,53.06399999999999,0,0,0,23.79,0.15,C=CC#N
804
+ Flumethasone,-3.5389999999999997,1,410.4570000000002,3,4,2,94.83,-5.6129999999999995,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
805
+ Terbumeton,-3.505,1,225.296,2,1,4,71.96000000000001,-3.239,CCNc1nc(NC(C)(C)C)nc(OC)n1
806
+ 3-Methylheptane,-3.3080000000000003,1,114.23199999999999,0,0,4,0.0,-5.16,CCCCC(C)CC
807
+ "1,2-Dibromoethane",-2.102,1,187.862,0,0,1,0.0,-1.68,BrCCBr
808
+ Isoprocarb,-2.734,1,193.24599999999998,1,1,2,38.33,-2.863,CNC(=O)Oc1ccccc1C(C)C
809
+ Niridazole,-1.9480000000000002,1,214.20600000000002,1,2,2,88.37,-3.22,O=C1NCCN1c2ncc(s2)N(=O)=O
810
+ Benzo(a)fluorene,-5.189,2,216.283,0,4,0,0.0,-6.68,C1c2ccccc2c3ccc4ccccc4c13
811
+ 2-Chloroanisole,-2.912,1,142.58499999999998,0,1,1,9.23,-2.46,COc1ccccc1Cl
812
+ Bromophos,-5.604,1,366.0,0,1,4,27.69,-6.09,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
813
+ "P,P'-DDD",-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
814
+ Azobenzene,-4.034,2,182.226,0,2,2,24.72,-4.45,N(=Nc1ccccc1)c2ccccc2
815
+ 4-Isopropyltoluene,-3.617,1,134.22199999999998,0,1,1,0.0,-3.77,CC(C)c1ccc(C)cc1
816
+ "2,6-Dichlorophenol",-3.012,1,163.003,1,1,0,20.23,-1.79,Oc1c(Cl)cccc1Cl
817
+ Sucrose,0.31,1,342.297,8,2,5,189.52999999999997,0.79,OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O
818
+ d-inositol,-0.887,1,180.156,6,1,0,121.38000000000001,0.35,OC1C(O)C(O)C(O)C(O)C1O
819
+ Dyphylline,-0.847,1,254.24599999999995,2,2,3,102.28,-0.17,Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O
820
+ Chloramphenicol,-2.613,1,323.13200000000006,3,1,6,112.70000000000002,-2.1109999999999998,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O
821
+ Epitostanol,-4.545,1,306.51500000000004,1,5,0,20.23,-5.41,CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O
822
+ "1,2-Dibromobenzene",-4.172,1,235.90599999999998,0,1,0,0.0,-3.5,Brc1ccccc1Br
823
+ "2,4,6-Trichlorophenol",-3.648,1,197.44799999999998,1,1,0,20.23,-2.34,Oc1c(Cl)cc(Cl)cc1Cl
824
+ RTI 20,-3.6630000000000003,1,255.29199999999997,0,3,2,20.310000000000002,-4.7989999999999995,C2c1ccccc1N(CCF)C(=O)c3ccccc23
825
+ "2,4-Dimethyl-3-pentanone",-1.7519999999999998,1,114.18799999999997,0,0,2,17.07,-1.3,CC(C)C(=O)C(C)C
826
+ gentisin,-1.2919999999999998,1,262.261,2,3,1,75.99000000000001,-2.943,c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC)
827
+ Caffeine,-1.4980000000000002,1,194.19399999999996,0,2,0,61.82,-0.8759999999999999,Cn1cnc2n(C)c(=O)n(C)c(=O)c12
828
+ Spironolactone,-3.842,1,416.58300000000025,0,5,1,60.44,-4.173,CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45
829
+ Diphenyl ether ,-4.254,2,170.211,0,2,2,9.23,-3.96,O(c1ccccc1)c2ccccc2
830
+ "2,2',4,4',5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-8.56,Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl
831
+ nicotinamide,-0.9640000000000001,1,122.12699999999997,1,1,1,55.980000000000004,0.61,NC(=O)c1cccnc1
832
+ Thiophenol ,-2.758,1,110.18099999999997,1,1,0,0.0,-2.12,Sc1ccccc1
833
+ XMC,-2.688,1,179.219,1,1,1,38.33,-2.5810000000000004,CNC(=O)Oc1cc(C)cc(C)c1
834
+ Chlordane,-6.039,1,409.7819999999999,0,3,0,0.0,-6.86,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
835
+ Dimethyldisulfide,-1.524,1,94.20400000000001,0,0,1,0.0,-1.44,CSSC
836
+ Benzamide,-1.501,1,121.13899999999995,1,1,1,43.09,-0.96,NC(=O)c1ccccc1
837
+ o-Chlorobromobenzene,-3.84,1,191.45499999999998,0,1,0,0.0,-3.19,Clc1ccccc1Br
838
+ Monotropitoside,-1.493,1,446.40500000000003,6,3,6,184.6,-0.742,COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O
839
+ RTI 15,-3.891,1,268.32,1,3,1,58.120000000000005,-4.553999999999999,CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23
840
+ "3,5-Dichlorophenol",-3.428,1,163.003,1,1,0,20.23,-1.34,Oc1cc(Cl)cc(Cl)c1
841
+ 1-Methylphenanthrene,-4.87,1,192.261,0,3,0,0.0,-5.85,Cc1cccc2c1ccc3ccccc32
842
+ 2-Ethyl-1-hexanol,-2.089,1,130.231,1,0,5,20.23,-2.11,CCCCC(CC)CO
843
+ Diallate,-3.827,1,270.225,0,0,4,20.310000000000002,-4.2860000000000005,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl
844
+ Toluene ,-2.713,1,92.14099999999999,0,1,0,0.0,-2.21,Cc1ccccc1
845
+ Cycloheptene,-2.5989999999999998,2,96.173,0,1,0,0.0,-3.18,C1CCC=CCC1
846
+ Griseofulvin,-3.3280000000000003,1,352.7700000000001,0,3,3,71.06,-3.2460000000000004,COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O
847
+ 1-Decanol,-2.8139999999999996,1,158.285,1,0,8,20.23,-3.63,CCCCCCCCCCO
848
+ "3,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.23,CCC(C)(C)CC
849
+ vamidothion,-1.446,1,287.34299999999996,1,0,8,64.63000000000001,1.1440000000000001,CNC(=O)C(C)SCCSP(=O)(OC)(OC)
850
+ "2,3,4,5-Tetrachlorophenol",-4.335,1,231.893,1,1,0,20.23,-3.15,Oc1cc(Cl)c(Cl)c(Cl)c1Cl
851
+ Butyraldehyde,-0.7490000000000001,1,72.107,0,0,2,17.07,-0.01,CCCC=O
852
+ dexamethasone acetate,-3.9330000000000003,1,434.5040000000003,2,4,3,100.9,-4.9,CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O
853
+ Butane,-1.9069999999999998,1,58.123999999999995,0,0,1,0.0,-2.57,CCCC
854
+ o-Methoxyphenol,-1.9409999999999998,1,124.13899999999997,1,1,1,29.46,-1.96,COc1ccccc1O
855
+ Fluoromethalone,-3.5069999999999997,1,376.46800000000013,2,4,1,74.6,-4.099,CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14
856
+ Pentachloroethane,-3.3819999999999997,1,202.29500000000002,0,0,0,0.0,-2.6,ClC(Cl)C(Cl)(Cl)Cl
857
+ Diethyl phthalate ,-3.016,1,222.23999999999995,0,1,4,52.60000000000001,-2.35,CCOC(=O)c1ccccc1C(=O)OCC
858
+ 2-Methylpropan-1-ol,-0.672,1,74.12299999999999,1,0,1,20.23,0.1,CC(C)CO
859
+ Isobutylbenzene,-3.57,1,134.22199999999998,0,1,2,0.0,-4.12,CC(C)Cc1ccccc1
860
+ Diiodomethane,-2.958,1,267.835,0,0,0,0.0,-2.34,ICI
861
+ 4-Heptanol,-1.6780000000000002,1,116.204,1,0,4,20.23,-1.4,CCCC(O)CCC
862
+ Pentyl acetate,-1.8330000000000002,1,130.18699999999998,0,0,4,26.3,-1.89,CCCCCOC(=O)C
863
+ "2,3,5,6-Tetrachlorophenol",-4.203,1,231.893,1,1,0,20.23,-3.37,Oc1c(Cl)c(Cl)cc(Cl)c1Cl
864
+ Propylbenzene ,-3.281,1,120.19499999999995,0,1,2,0.0,-3.37,CCCc1ccccc1
865
+ "1,2-Dichlorotetrafluoroethane",-2.697,1,170.92000000000002,0,0,1,0.0,-2.74,FC(F)(Cl)C(F)(F)Cl
866
+ 2-butenal,-0.604,1,70.09100000000001,0,0,1,17.07,0.32,CC=CC=O
867
+ tetramethylurea,-0.495,1,116.16399999999999,0,0,0,23.550000000000004,0.94,CN(C)C(=O)N(C)C
868
+ salicylanilide,-3.782,1,213.23600000000002,2,2,2,49.33,-3.59,c1ccccc1NC(=O)c2c(O)cccc2
869
+ Sulfallate,-3.2539999999999996,1,223.79399999999998,0,0,4,3.24,-3.39,CCN(CC)C(=S)SCC(Cl)=C
870
+ Chloroethane,-1.165,1,64.515,0,0,0,0.0,-1.06,ClCC
871
+ Mefluidide,-3.165,1,310.297,2,1,3,75.27000000000001,-3.24,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
872
+ Piperine,-3.659,1,285.343,0,3,3,38.77,-3.46,O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3
873
+ cis-2-Pentene,-2.076,1,70.135,0,0,1,0.0,-2.54,CC/C=C\C
874
+ Cyclooctyl-5-spirobarbituric acid,-2.2840000000000003,1,224.25999999999996,2,2,0,75.27,-2.9819999999999998,O=C2NC(=O)C1(CCCCCCC1)C(=O)N2
875
+ butacarb,-4.6419999999999995,1,263.381,1,1,1,38.33,-4.24,c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1
876
+ Eriodictyol,-3.1519999999999997,1,288.255,4,3,1,107.22000000000001,-3.62,Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3
877
+ Benzophenone,-3.612,1,182.222,0,2,2,17.07,-3.12,O=C(c1ccccc1)c2ccccc2
878
+ Eicosane,-7.5760000000000005,1,282.5559999999999,0,0,17,0.0,-8.172,CCCCCCCCCCCCCCCCCCCC
879
+ hydrazobenzene,-3.492,2,184.242,2,2,3,24.06,-2.92,N(Nc1ccccc1)c2ccccc2
880
+ 2-Ethyl-1-butanol,-1.381,1,102.17699999999999,1,0,3,20.23,-1.17,CCC(CC)CO
881
+ 4-hydroxypyridine,-1.655,1,95.10099999999998,1,1,0,33.120000000000005,1.02,Oc1ccncc1
882
+ "cis 1,2-Dichloroethylene",-1.561,1,96.94400000000002,0,0,0,0.0,-1.3,Cl\C=C/Cl
883
+ Methylcyclopentane,-2.452,1,84.162,0,1,0,0.0,-3.3,CC1CCCC1
884
+ 4-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.8,CC(C)CC(C)O
885
+ RTI 11,-3.125,1,254.28900000000002,1,3,0,55.56,-3.928,O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23
886
+ Triadimefon,-4.132,1,293.754,0,2,4,57.010000000000005,-3.61,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
887
+ Isocarboxazid,-2.251,1,231.25500000000002,2,2,4,67.16,-2.461,Cc1cc(no1)C(=O)NNCc2ccccc2
888
+ Dichlorophen,-4.9239999999999995,1,269.127,2,2,2,40.46,-3.9530000000000003,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O
889
+ Anthraquinone,-3.34,1,208.21599999999998,0,3,0,34.14,-5.19,O=C1c2ccccc2C(=O)c3ccccc13
890
+ Oxycarboxin,-2.169,1,267.306,1,2,2,72.47,-2.281,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
891
+ parabanic acid,1.091,1,114.05999999999999,2,1,0,75.27,-0.4,O=C1NC(=O)C(=O)N1
892
+ Abate,-6.678,1,466.47900000000016,0,2,10,55.38000000000001,-6.237,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
893
+ Chlorthalidone,-2.5639999999999996,1,338.7720000000001,3,3,2,109.49000000000001,-3.451,NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23
894
+ Isobutyl acetate,-1.463,1,116.15999999999998,0,0,2,26.3,-1.21,CC(C)COC(=O)C
895
+ "2,2,3-Trimethylbutane",-2.9219999999999997,1,100.20499999999998,0,0,0,0.0,-4.36,CC(C)C(C)(C)C
896
+ "2,3,3',4,4'6-PCB",-7.746,1,395.3270000000001,0,2,1,0.0,-7.66,Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl
897
+ Phthalonitrile,-1.7169999999999999,1,128.13399999999996,0,1,0,47.58,-2.38,N#Cc1ccccc1C#N
898
+ m-Nitrotoluene,-2.64,1,137.138,0,1,1,43.14,-2.44,Cc1cccc(c1)N(=O)=O
899
+ halothane,-2.608,1,197.381,0,0,0,0.0,-1.71,FC(F)(F)C(Cl)Br
900
+ Oxamyl,-0.9079999999999999,1,219.266,1,0,1,70.99999999999999,0.106,CNC(=O)ON=C(SC)C(=O)N(C)C
901
+ Thiometon,-3.323,1,246.35899999999998,0,0,7,18.46,-3.091,CCSCCSP(=S)(OC)OC
902
+ 2-Methylbutane,-2.245,1,72.151,0,0,1,0.0,-3.18,CCC(C)C
esol/valid.csv ADDED
@@ -0,0 +1,114 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Compound ID,ESOL predicted log solubility in mols per litre,Minimum Degree,Molecular Weight,Number of H-Bond Donors,Number of Rings,Number of Rotatable Bonds,Polar Surface Area,measured log solubility in mols per litre,smiles
2
+ Benzonitrile,-2.03,1,103.12399999999997,0,1,0,23.79,-1.0,N#Cc1ccccc1
3
+ Butethal,-1.974,1,212.249,2,1,4,75.27000000000001,-1.661,CCCCC1(CC)C(=O)NC(=O)NC1=O
4
+ cyclobarbital,-2.421,1,236.27099999999993,2,2,2,75.27000000000001,-2.17,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2
5
+ "1,4-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.14,Cc1ccc(C)c2ccccc12
6
+ "Atovaquone(0,430mg/ml) - neutral",-6.269,1,366.84400000000016,1,4,2,54.37,-5.931,OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O
7
+ Camphor,-2.158,1,152.237,0,2,0,17.07,-1.96,CC1(C)C2CCC1(C)C(=O)C2
8
+ Menthone,-2.516,1,154.253,0,1,1,17.07,-2.35,CC(C)C1CCC(C)CC1=O
9
+ Isopropylbenzene ,-3.265,1,120.19499999999995,0,1,1,0.0,-3.27,CC(C)c1ccccc1
10
+ Ioxynil,-4.615,1,370.91499999999996,1,1,0,44.019999999999996,-3.61,Oc1c(I)cc(C#N)cc1I
11
+ theobromine,-1.05,1,180.16699999999997,1,2,0,72.68,-2.523,Cn1cnc2n(C)c(=O)[nH]c(=O)c12
12
+ Glyceryl triacetate,-1.285,1,218.20499999999998,0,0,5,78.9,-0.6,CC(=O)OCC(COC(=O)C)OC(=O)C
13
+ "3,4-Dimethylpyridine",-2.0669999999999997,1,107.15599999999999,0,1,0,12.89,0.36,Cc1ccncc1C
14
+ Iodomethane,-1.646,1,141.939,0,0,0,0.0,-1.0,CI
15
+ Trichloronate,-5.225,1,333.60400000000004,0,1,5,18.46,-5.752000000000001,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl
16
+ Pentamethylbenzene,-3.9930000000000003,1,148.249,0,1,0,0.0,-4.0,Cc1cc(C)c(C)c(C)c1C
17
+ 6-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.139,COc2cnc1ncncc1n2
18
+ 4-Methylbiphenyl,-4.4239999999999995,1,168.239,0,2,1,0.0,-4.62,Cc1ccc(cc1)c2ccccc2
19
+ 2-Decanone,-2.617,1,156.269,0,0,7,17.07,-3.3,CCCCCCCCC(=O)C
20
+ "1,2-Benzenediol",-1.635,1,110.11199999999998,2,1,0,40.46,0.62,Oc1ccccc1O
21
+ Dialifor,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
22
+ Monuron,-2.6710000000000003,1,198.653,1,1,1,32.34,-2.89,CN(C)C(=O)Nc1ccc(Cl)cc1
23
+ "1,1,2,2-Tetrachloroethane",-2.549,1,167.85,0,0,1,0.0,-1.74,ClC(Cl)C(Cl)Cl
24
+ Dimecron,-2.426,1,299.6909999999999,0,0,8,65.07000000000001,0.523,CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl
25
+ hexacosane,-9.702,1,366.7180000000002,0,0,23,0.0,-8.334,CCCCCCCCCCCCCCCCCCCCCCCCCC
26
+ Cyclooctanol,-2.14,1,128.215,1,1,0,20.23,-1.29,OC1CCCCCCC1
27
+ "2,2',3,4,5-PCB",-6.709,1,326.437,0,2,1,0.0,-7.21,Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl
28
+ Benzo(b)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.23,c1ccc2c(c1)c3cccc4c3c2cc5ccccc54
29
+ Carbanilide,-3.611,1,212.25199999999998,2,2,2,41.13,-3.15,O=C(Nc1ccccc1)Nc2ccccc2
30
+ "1,4-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.39,O=N(=O)c1ccc(cc1)N(=O)=O
31
+ Cyclohexene,-2.16,2,82.146,0,1,0,0.0,-2.59,C1CCC=CC1
32
+ Hydrocortisone ,-3.159,1,362.4660000000002,3,4,2,94.83,-3.09,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
33
+ Amitraz,-5.5329999999999995,1,293.41400000000004,0,2,4,27.96,-5.47,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C
34
+ metharbital,-1.6580000000000001,1,198.22199999999998,1,1,2,66.48,-2.23,CCC1(CC)C(=O)NC(=O)N(C)C1=O
35
+ "2,6-Dinitrotoluene",-2.553,1,182.135,0,1,2,86.28,-3.0,Cc1c(cccc1N(=O)=O)N(=O)=O
36
+ Progesterone,-4.17,1,314.46900000000005,0,4,1,34.14,-4.42,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
37
+ "1,2,4-tribromobenzene",-5.144,1,314.802,0,1,0,0.0,-4.5,c1(Br)c(Br)cc(Br)cc1
38
+ p-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.37,Nc1ccc(cc1)N(=O)=O
39
+ Lactose,1.071,1,342.297,8,2,4,189.52999999999997,-0.244,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O
40
+ Glafenine,-5.052,1,372.80800000000016,3,3,6,91.67999999999999,-4.571000000000001,OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23
41
+ DDD,-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
42
+ t-Pentylbenzene,-3.867,1,148.249,0,1,1,0.0,-4.15,CC(C)(C)Cc1ccccc1
43
+ o-Chloroiodobenzene,-4.3839999999999995,1,238.45499999999998,0,1,0,0.0,-3.54,Clc1ccccc1I
44
+ 3-Methyl-2-butanol,-0.9540000000000001,1,88.14999999999999,1,0,1,20.23,-0.18,CC(C)C(C)O
45
+ Iodoethane,-2.066,1,155.966,0,0,0,0.0,-1.6,CCI
46
+ "1,3,5-Trinitrobenzene",-2.324,1,213.10499999999996,0,1,3,129.42000000000002,-2.89,O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
47
+ 1-aminoacridine,-3.542,1,194.23700000000002,1,3,0,38.91,-4.22,Nc2cccc3nc1ccccc1cc23
48
+ Benzo(k)fluoranthene,-6.007000000000001,2,252.31599999999997,0,5,0,0.0,-8.49,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45
49
+ "Sparsomycin (3,8mg/ml)",-1.57,1,361.4450000000001,4,1,8,132.11999999999998,-1.9809999999999999,CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O
50
+ 1-Iodopropane,-2.4859999999999998,1,169.993,0,0,1,0.0,-2.29,CCCI
51
+ 1-Propanol,-0.33399999999999996,1,60.096,1,0,1,20.23,0.62,CCCO
52
+ "Hexachloro-1,3-butadiene",-4.546,1,260.762,0,0,1,0.0,-4.92,ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl
53
+ Bromodichloromethane,-2.176,1,163.82899999999998,0,0,0,0.0,-1.54,BrC(Cl)Cl
54
+ adrenosterone,-2.99,1,300.3980000000001,0,4,0,51.21,-3.48,CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O)
55
+ 2-Ethylnaphthalene,-4.1,1,156.22799999999998,0,2,1,0.0,-4.29,CCc1ccc2ccccc2c1
56
+ "2,3,4,5,6-PCB",-6.785,1,326.437,0,2,1,0.0,-7.92,Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl
57
+ Fluridone,-4.249,1,329.32099999999997,0,3,2,22.0,-4.445,Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F
58
+ "1,2-Propylene oxide",-0.358,1,58.08,0,1,0,12.53,-0.59,CC1CO1
59
+ Ethyl butyrate,-2.254,1,144.21399999999997,0,0,5,26.3,-1.28,CCCCCOC(=O)CC
60
+ 5-Allyl-5-isopropylbarbital,-1.706,1,210.23299999999998,2,1,3,75.27000000000001,-1.7080000000000002,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C
61
+ "2,2',3,4,5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.68,Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl
62
+ Propionitrile,-0.26899999999999996,1,55.07999999999999,0,0,0,23.79,0.28,CCC#N
63
+ 7-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.8540000000000001,Cc2cnc1cncnc1n2
64
+ "N,N-Dimethylacetamide",0.12300000000000001,1,87.12199999999999,0,0,0,20.310000000000002,1.11,CN(C)C(=O)C
65
+ Anisole,-2.3680000000000003,1,108.13999999999997,0,1,1,9.23,-1.85,COc1ccccc1
66
+ chloropropylate,-5.093,1,339.21800000000013,1,2,4,46.53,-4.53,c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C
67
+ Furane,-1.837,2,68.07499999999999,0,1,0,13.14,-0.82,c1ccoc1
68
+ 3-Butanoyloxymethylphenytoin,-3.469,1,352.39000000000004,1,3,6,75.71,-5.071000000000001,O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
69
+ Chloroethylene,-1.188,1,62.499,0,0,0,0.0,-1.75,ClC=C
70
+ Tetrabromomethane,-4.063,1,331.62699999999995,0,0,0,0.0,-3.14,BrC(Br)(Br)Br
71
+ 2-Chlorophenol,-2.553,1,128.558,1,1,0,20.23,-1.06,Oc1ccccc1Cl
72
+ Terbacil,-3.033,1,216.66799999999998,1,1,0,54.86,-2.484,Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C
73
+ Cyhalothrin,-6.905,1,449.8560000000001,0,3,6,59.32000000000001,-8.176,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
74
+ Apazone,-2.9,1,300.3620000000001,0,3,2,56.220000000000006,-3.5380000000000003,CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C
75
+ borneol,-2.423,1,154.253,1,2,0,20.23,-2.32,CC1(C)C2CCC1(C)C(O)C2
76
+ thiouracil,-0.992,1,128.15599999999998,2,1,0,45.75,-2.273,Sc1nccc(=O)[nH]1
77
+ Acetophenone,-2.0780000000000003,1,120.15099999999995,0,1,1,17.07,-1.28,CC(=O)c1ccccc1
78
+ "2,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.28,CCC(C)C(C)C
79
+ Coumaphos,-5.04,1,362.77100000000013,0,2,6,57.9,-5.382000000000001,CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2
80
+ "1,3-Dichlorobenzene",-3.5580000000000003,1,147.004,0,1,0,0.0,-3.04,Clc1cccc(Cl)c1
81
+ thioanisole,-2.87,1,124.208,0,1,1,0.0,-2.39,c1ccccc1SC
82
+ Vinclozolin,-4.377,1,286.11400000000003,0,2,2,46.61,-4.925,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C
83
+ "2,2',4,4',6,6'-PCB",-7.178999999999999,1,360.88200000000006,0,2,1,0.0,-8.71,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl
84
+ "1,4-Pentadiene ",-1.758,1,68.119,0,0,2,0.0,-2.09,C=CCC=C
85
+ DNOC,-2.818,1,198.134,1,1,2,106.51000000000002,-1.456,Cc1cc(cc(N(=O)=O)c1O)N(=O)=O
86
+ 2-Phenoxyethanol,-1.761,1,138.16599999999997,1,1,3,29.46,-0.7,OCCOc1ccccc1
87
+ Flumetralin,-6.584,1,421.7340000000001,0,2,6,89.51999999999998,-6.78,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O
88
+ Ethyl propionate,-1.1909999999999998,1,102.133,0,0,2,26.3,-0.66,CCOC(=O)CC
89
+ p-Hydroxyacetanilide,-1.495,1,151.165,2,1,1,49.33,-1.03,CC(=O)Nc1ccc(O)cc1
90
+ 1-Dodecanol,-3.523,1,186.33899999999997,1,0,10,20.23,-4.8,CCCCCCCCCCCCO
91
+ 2-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.49,CCCC(C)(C)O
92
+ "1,5-Hexadiene ",-2.112,1,82.14599999999999,0,0,3,0.0,-2.68,C=CCCC=C
93
+ 1-Hexene,-2.364,1,84.16199999999999,0,0,3,0.0,-3.23,CCCCC=C
94
+ 2-Nonanone,-2.263,1,142.242,0,0,6,17.07,-2.58,CCCCCCCC(=O)C
95
+ Chloropham,-3.5439999999999996,1,213.66400000000002,1,1,2,38.33,-3.38,CC(C)OC(=O)Nc1cccc(Cl)c1
96
+ Disulfoton,-3.975,1,274.413,0,0,9,18.46,-4.23,CCOP(=S)(OCC)SCCSCC
97
+ diisooctyl phthalate,-7.117000000000001,1,390.5640000000002,0,1,14,52.60000000000001,-6.6370000000000005,c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1
98
+ Hexadecane,-6.159,1,226.44799999999992,0,0,13,0.0,-8.4,CCCCCCCCCCCCCCCC
99
+ "1,4-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-1.97,Fc1ccc(F)cc1
100
+ 1-Bromooctane,-3.721,1,193.128,0,0,6,0.0,-5.06,CCCCCCCCBr
101
+ 4-Methylpentanol,-1.381,1,102.17699999999999,1,0,3,20.23,-1.14,CC(C)CCCO
102
+ Norethisterone,-2.6689999999999996,1,314.42500000000007,2,4,0,57.53,-4.57,CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C
103
+ 2-Hexanone,-1.2,1,100.16099999999999,0,0,3,17.07,-0.8,CCCCC(=O)C
104
+ Quinonamid,-3.988,1,332.57000000000005,1,2,3,63.24,-5.03,ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O
105
+ 3-Ethyl-3-pentanol,-1.663,1,116.204,1,0,3,20.23,-0.85,CCC(O)(CC)CC
106
+ oryzalin,-3.784,1,346.3650000000001,1,1,8,149.67999999999998,-5.16,CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O
107
+ 3-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.47,CCCCC(O)CC
108
+ Thiram,-2.444,1,240.44400000000002,0,0,0,6.48,-3.9,CN(C)C(=S)SSC(=S)N(C)C
109
+ "1,2,4,5-Tetramethylbenzene",-3.6639999999999997,1,134.22199999999998,0,1,0,0.0,-4.59,Cc1cc(C)c(C)cc1C
110
+ Ditalimfos,-3.992,1,299.28800000000007,0,2,5,55.84,-3.35,CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O
111
+ "2,2-Dimethylpropanol",-1.011,1,88.14999999999999,1,0,0,20.23,-0.4,CC(C)(C)CO
112
+ Propylene,-1.235,1,42.080999999999996,0,0,0,0.0,-1.08,CC=C
113
+ Desmedipham,-4.1819999999999995,1,300.314,2,2,4,76.66,-4.632,CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2
114
+ Butylbenzene,-3.585,1,134.22199999999998,0,1,3,0.0,-4.06,CCCCc1ccccc1
freesolv/test.csv ADDED
@@ -0,0 +1,66 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ iupac,smiles,expt,calc
2
+ 2-methylpentan-2-ol,CCCC(C)(C)O,-3.92,-2.779
3
+ ethion,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,-6.1,-10.644
4
+ "penta-1,4-diene",C=CCC=C,0.93,2.357
5
+ 2-hydroxybenzaldehyde,c1ccc(c(c1)C=O)O,-4.68,-8.809
6
+ simazine,CCNc1nc(nc(n1)Cl)NCC,-10.22,-10.914
7
+ "1,1-difluoroethane",CC(F)F,-0.11,0.226
8
+ ethanamine,CCN,-4.5,-3.156
9
+ 3-methoxyphenol,COc1cccc(c1)O,-7.66,-6.969
10
+ imidazole,c1cnc[nH]1,-9.63,-7.972
11
+ 3-hydroxybenzonitrile,c1cc(cc(c1)O)C#N,-9.65,-7.739
12
+ 4-chlorophenol,c1cc(ccc1O)Cl,-7.03,-5.373
13
+ [(2S)-butan-2-yl] nitrate,CC[C@H](C)O[N+](=O)[O-],-1.82,-1.864
14
+ "1,4-dichloro-2-phenyl-benzene",c1ccc(cc1)c2cc(ccc2Cl)Cl,-2.46,-1.903
15
+ cyclopropane,C1CC1,0.75,2.485
16
+ propyl formate,CCCOC=O,-2.48,-3.699
17
+ "1,4-dimethylpiperazine",CN1CCN(CC1)C,-7.58,-7.874
18
+ "N,N-diethylethanamine",CCN(CC)CC,-3.22,-1.955
19
+ "3,4-dimethylpyridine",Cc1ccncc1C,-5.22,-3.201
20
+ 2-methoxypropane,CC(C)OC,-2.01,-0.657
21
+ "1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin",c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-4.53,-1.147
22
+ 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane,CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,-6.5,-7.024
23
+ "3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one",COP(=S)(OC)SCn1c(=O)c2ccccc2nn1,-10.03,-14.106
24
+ hexan-1-ol,CCCCCCO,-4.4,-3.0
25
+ naphthalene,c1ccc2ccccc2c1,-2.4,-3.213
26
+ N-isopropylpropan-2-amine,CC(C)NC(C)C,-3.22,-1.985
27
+ heptan-1-amine,CCCCCCCN,-3.79,-2.554
28
+ "(1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol",COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC,-12.74,-13.424
29
+ butane-1-thiol,CCCCS,-0.99,-0.174
30
+ "2,6-dichlorosyringaldehyde",COc1c(c(c(c(c1Cl)C=O)Cl)OC)O,-8.68,-9.846
31
+ benzyl chloride,c1ccc(cc1)CCl,-1.93,-1.742
32
+ methylcyclohexane,CC1CCCCC1,1.7,1.679
33
+ alachlor,CCc1cccc(c1N(COC)C(=O)CCl)CC,-8.21,-6.851
34
+ iodobenzene,c1ccc(cc1)I,-1.74,-1.057
35
+ chlorobenzene,c1ccc(cc1)Cl,-1.12,-0.475
36
+ heptanal,CCCCCCC=O,-2.67,-2.704
37
+ 2-nitroaniline,c1ccc(c(c1)N)[N+](=O)[O-],-7.37,-7.66
38
+ methylsulfinylmethane,CS(=O)C,-9.280000000000001,-8.243
39
+ "1,1,2,2-tetrachloroethane",C(C(Cl)Cl)(Cl)Cl,-2.37,-0.534
40
+ 1-bromoheptane,CCCCCCCBr,0.34,1.223
41
+ 1-cyclopropylethanone,CC(=O)C1CC1,-4.61,-3.043
42
+ pyrrole,c1cc[nH]c1,-4.78,-4.014
43
+ diflunisal,c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O,-9.4,-6.613
44
+ "1,4-dimethylcyclohexane",CC1CCC(CC1)C,2.11,1.918
45
+ "(2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone",C[C@@H]1CC[C@H](CC1=O)C(=C)C,-3.75,-3.344
46
+ ketoprofen,C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O,-10.78,-17.242
47
+ 2-methylpent-1-ene,CCCC(=C)C,1.47,2.486
48
+ "1,4-dimethylnaphthalene",Cc1ccc(c2c1cccc2)C,-2.82,-3.081
49
+ methyldisulfanylmethane,CSSC,-1.83,-0.093
50
+ propyl acetate,CCCOC(=O)C,-2.79,-3.486
51
+ ethyldisulfanylethane,CCSSCC,-1.64,-0.979
52
+ pentan-2-one,CCCC(=O)C,-3.52,-3.166
53
+ diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane,CCOP(=S)(OCC)SCSCC,-4.37,-6.427
54
+ 1-(4-pyridyl)ethanone,CC(=O)c1ccncc1,-7.62,-7.566
55
+ 2-methylprop-1-ene,CC(=C)C,1.16,2.327
56
+ 1-butoxybutane,CCCCOCCCC,-0.83,0.139
57
+ 3-methylhexane,CCC[C@H](C)CC,2.71,2.81
58
+ naproxen,C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O,-10.21,-12.199
59
+ methanethiol,CS,-1.2,-0.273
60
+ chloroethane,CCCl,-0.63,0.775
61
+ methyl propanoate,CCC(=O)OC,-2.93,-3.652
62
+ oct-1-ene,CCCCCCC=C,1.92,2.895
63
+ 1-propoxypropane,CCCOCCC,-1.16,-0.004
64
+ isobutylbenzene,CC(C)Cc1ccccc1,0.16,-0.257
65
+ 2-methoxyphenol,COc1ccccc1O,-5.94,-4.746
66
+ 1-chloroheptane,CCCCCCCCl,0.29,1.467
freesolv/train.csv ADDED
@@ -0,0 +1,513 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ iupac,smiles,expt,calc
2
+ "4-methoxy-N,N-dimethyl-benzamide",CN(C)C(=O)c1ccc(cc1)OC,-11.01,-9.625
3
+ methanesulfonyl chloride,CS(=O)(=O)Cl,-4.87,-6.219
4
+ 2-ethylpyrazine,CCc1cnccn1,-5.45,-5.809
5
+ heptan-1-ol,CCCCCCCO,-4.21,-2.917
6
+ "3,5-dimethylphenol",Cc1cc(cc(c1)O)C,-6.27,-5.444
7
+ "2,3-dimethylbutane",CC(C)C(C)C,2.34,2.468
8
+ "1,2-dimethylcyclohexane",C[C@@H]1CCCC[C@@H]1C,1.58,1.685
9
+ butan-2-ol,CC[C@H](C)O,-4.62,-3.145
10
+ dibromomethane,C(Br)Br,-1.96,-0.405
11
+ 2-ethylpyridine,CCc1ccccn1,-4.33,-3.31
12
+ ethyl pentanoate,CCCCC(=O)OCC,-2.49,-3.11
13
+ benzenethiol,c1ccc(cc1)S,-2.55,-1.501
14
+ indane,c1ccc2c(c1)CCC2,-1.46,-1.752
15
+ ethoxybenzene,CCOc1ccccc1,-2.22,-2.254
16
+ 4-bromophenol,c1cc(ccc1O)Br,-5.85,-5.833
17
+ "2,2-dimethylpentane",CCCC(C)(C)C,2.88,2.686
18
+ 2-acetoxyethyl acetate,CC(=O)OCCOC(=O)C,-6.34,-8.292
19
+ methyl cyclopropanecarboxylate,COC(=O)C1CC1,-4.1,-3.604
20
+ benzonitrile,c1ccc(cc1)C#N,-4.1,-3.238
21
+ pentanenitrile,CCCCC#N,-3.52,-2.147
22
+ 2-methylpropan-2-ol,CC(C)(C)O,-4.47,-3.288
23
+ "2,4-dimethylpentan-3-one",CC(C)C(=O)C(C)C,-2.74,-2.629
24
+ propanal,CCC=O,-3.43,-3.148
25
+ "N,N-dimethylformamide",CN(C)C=O,-7.81,-6.932
26
+ p-xylene,Cc1ccc(cc1)C,-0.8,-0.658
27
+ "2-(2,3-dimethylphenyl)aminobenzoic acid",Cc1cccc(c1C)Nc2ccccc2C(=O)O,-6.78,-7.665
28
+ "N,N-dimethylbenzamide",CN(C)C(=O)c1ccccc1,-9.29,-8.113
29
+ N-ethylethanamine,CCNCC,-4.07,-2.986
30
+ 4-tert-butylphenol,CC(C)(C)c1ccc(cc1)O,-5.91,-5.543
31
+ isopentyl formate,CC(C)CCOC=O,-2.13,-3.414
32
+ decan-1-ol,CCCCCCCCCCO,-3.64,-2.446
33
+ ethyl propanoate,CCC(=O)OCC,-2.68,-3.221
34
+ nonane,CCCCCCCCC,3.13,3.221
35
+ N-methylacetamide,CC(=O)NC,-10.0,-8.276
36
+ non-1-ene,CCCCCCCC=C,2.06,2.995
37
+ naphthalen-2-ol,c1ccc2cc(ccc2c1)O,-8.11,-7.849
38
+ "1,2,4-trichlorobenzene",c1cc(c(cc1Cl)Cl)Cl,-1.12,-0.117
39
+ "(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol",C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,-23.62,-18.162
40
+ methyl butanoate,CCCC(=O)OC,-2.83,-3.552
41
+ azetidine,C1CNC1,-5.56,-3.861
42
+ N-propylpropan-1-amine,CCCNCCC,-3.65,-2.233
43
+ aniline,c1ccc(cc1)N,-5.49,-5.543
44
+ tetrafluoromethane,C(F)(F)(F)F,3.12,2.489
45
+ 2-methylbutan-1-ol,CC[C@@H](C)CO,-4.42,-2.995
46
+ 2-iodophenol,c1ccc(c(c1)O)I,-6.2,-3.221
47
+ "2,6-dimethoxyphenol",COc1cccc(c1O)OC,-6.96,-7.393
48
+ but-1-yne,CCC#C,-0.16,0.284
49
+ trifluoromethylbenzene,c1ccc(cc1)C(F)(F)F,-0.25,-0.57
50
+ "2,3-dichlorodibenzo-p-dioxin",c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl,-3.56,-3.59
51
+ octan-1-amine,CCCCCCCCN,-3.65,-2.589
52
+ ammonia,N,-4.29,-4.018
53
+ "1,2-bis(trifluoromethyl)benzene",c1ccc(c(c1)C(F)(F)F)C(F)(F)F,1.07,-1.441
54
+ methyl paraben,COC(=O)c1ccc(cc1)O,-9.51,-9.785
55
+ pentylbenzene,CCCCCc1ccccc1,-0.23,-0.094
56
+ 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one,c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl,-16.43,-16.039
57
+ butadiene,C=CC=C,0.56,1.955
58
+ "N,N-dimethylmethanamine",CN(C)C,-3.2,-2.636
59
+ hexanamide,CCCCCC(=O)N,-9.31,-8.103
60
+ "1-(2-hydroxyethylamino)-9,10-anthraquinone",c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO,-14.21,-13.599
61
+ 2-(nitrooxy)ethan-1-ol,C(CO[N+](=O)[O-])O,-8.18,-6.676
62
+ octan-2-one,CCCCCCC(=O)C,-2.88,-2.758
63
+ 1-methylpiperazine,CN1CCNCC1,-7.77,-8.173
64
+ "9,10-dihydroanthracene",c1ccc2c(c1)Cc3ccccc3C2,-3.78,-4.304
65
+ "1,1-dichloroethane",CC(Cl)Cl,-0.84,0.187
66
+ acenaphthene,c1cc2cccc3c2c(c1)CC3,-3.15,-4.198
67
+ 1-bromooctane,CCCCCCCCBr,0.52,1.352
68
+ 5-bromouracil,c1c(c(=O)[nH]c(=O)[nH]1)Br,-18.17,-17.298
69
+ n-butane,CCCC,2.1,2.588
70
+ chloromethane,CCl,-0.55,0.764
71
+ 1-bromo-2-methyl-propane,CC(C)CBr,-0.03,0.756
72
+ 2-isopropylsulfanylpropane,CC(C)SC(C)C,-1.21,0.14
73
+ heptane,CCCCCCC,2.67,2.925
74
+ bromacil,CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br,-9.73,-14.496
75
+ diiodomethane,C(I)I,-2.49,-1.882
76
+ "N,N-dipropyl(propylsulfanyl)formamide",CCCN(CCC)C(=O)SCCC,-4.13,-4.569
77
+ nitromethane,C[N+](=O)[O-],-4.02,-2.075
78
+ methoxyethane,CCOC,-2.1,-0.71
79
+ "2-chloro-1,1,1-trimethoxy-ethane",COC(CCl)(OC)OC,-4.59,-3.638
80
+ isobutane,CC(C)C,2.3,2.535
81
+ 3-methylbutanoic acid,CC(C)CC(=O)O,-6.09,-8.844
82
+ "2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate",CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl,-7.07,-9.029
83
+ 1-chloropropane,CCCCl,-0.33,0.973
84
+ 1-propylsulfanylpropane,CCCSCCC,-1.28,0.64
85
+ hexan-3-ol,CCC[C@H](CC)O,-4.06,-2.585
86
+ acetonitrile,CC#N,-3.88,-2.789
87
+ "N-methyl-N-(2,2,2-trifluoroethyl)aniline",CN(CC(F)(F)F)c1ccccc1,-1.92,-3.964
88
+ "2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane",[C@@H](C(F)(F)F)(OC(F)F)Cl,0.1,-1.156
89
+ "hexa-1,5-diene",C=CCCC=C,1.01,2.487
90
+ m-xylene,Cc1cccc(c1)C,-0.83,-0.697
91
+ methyl acetate,CC(=O)OC,-3.13,-3.83
92
+ trimethoxymethylbenzene,COC(c1ccccc1)(OC)OC,-4.04,-5.559
93
+ ethyl benzoate,CCOC(=O)c1ccccc1,-3.64,-4.597
94
+ propanethiol,CCCS,-1.1,-0.182
95
+ heptan-2-one,CCCCCC(=O)C,-3.04,-2.945
96
+ carbofuran,CC1(Cc2cccc(c2O1)OC(=O)NC)C,-9.61,-11.126
97
+ benzyl bromide,c1ccc(cc1)CBr,-2.38,-1.853
98
+ ethyl hexanoate,CCCCCC(=O)OCC,-2.23,-2.929
99
+ 4-methylmorpholine,CN1CCOCC1,-6.32,-5.774
100
+ "1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene",c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl,-4.38,-0.705
101
+ caffeine,Cn1cnc2c1c(=O)n(c(=O)n2C)C,-12.64,-17.621
102
+ N-methylmethanamine,CNC,-4.29,-2.991
103
+ "1,1,2,3,3,3-hexafluoroprop-1-ene",C(=C(F)F)(C(F)(F)F)F,2.93,2.305
104
+ piperidine,C1CCNCC1,-5.11,-3.873
105
+ phenanthrene,c1ccc2c(c1)ccc3c2cccc3,-3.88,-5.264
106
+ iodomethane,CI,-0.89,-0.641
107
+ "3,5-dichloro-2,6-dimethoxyphenol",COc1c(cc(c(c1O)OC)Cl)Cl,-6.44,-5.98
108
+ "(E)-1,2-dichloroethylene",C(=C/Cl)\Cl,-0.78,1.024
109
+ n-pentane,CCCCC,2.3,2.673
110
+ butanenitrile,CCCC#N,-3.64,-2.287
111
+ 2-isobutylpyrazine,CC(C)Cc1cnccn1,-5.04,-5.495
112
+ "1,2,3,4-tetrachloro-5-phenyl-benzene",c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl,-3.48,-1.31
113
+ "2,3-dimethylpentane",CC[C@@H](C)C(C)C,2.52,2.625
114
+ 4-methylpentan-2-ol,C[C@H](CC(C)C)O,-3.73,-2.907
115
+ "1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene",c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl,-3.17,-0.822
116
+ "1,1-dichloroethylene",C=C(Cl)Cl,0.25,1.108
117
+ 2-methylpropan-1-ol,CC(C)CO,-4.5,-3.13
118
+ propyl propanoate,CCCOC(=O)CC,-2.44,-2.453
119
+ hexachloroethane,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,-0.64,0.885
120
+ methylsulfanylbenzene,CSc1ccccc1,-2.73,-1.325
121
+ 2-ethylphenol,CCc1ccccc1O,-5.66,-4.768
122
+ 2-chloro-2-methyl-propane,CC(C)(C)Cl,1.09,0.826
123
+ isoprene,CC(=C)C=C,0.68,1.824
124
+ 1-isopropyl-4-methyl-benzene,Cc1ccc(cc1)C(C)C,-0.68,-0.456
125
+ 1-methylimidazole,Cn1ccnc1,-8.41,-6.282
126
+ ethylene glycol,C(CO)O,-9.3,-7.266
127
+ 6-chlorouracil,c1c(=O)[nH]c(=O)[nH]c1Cl,-15.83,-15.128
128
+ 2-chlorodibenzo-p-dioxin,c1ccc2c(c1)Oc3ccc(cc3O2)Cl,-3.1,-4.054
129
+ hexanoic acid,CCCCCC(=O)O,-6.21,-7.878
130
+ "2,4-dimethylpyridine",Cc1ccnc(c1)C,-4.86,-3.282
131
+ cyclohexene,C1CCC=CC1,0.14,1.175
132
+ "1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene",c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl,-3.04,-1.083
133
+ quinone,C1=CC(=O)C=CC1=O,-6.5,-6.96
134
+ methyl 2-chloroacetate,COC(=O)CCl,-4.0,-3.816
135
+ butanal,CCCC=O,-3.18,-3.044
136
+ ethylbenzene,CCc1ccccc1,-0.79,-0.606
137
+ "1,1,2-trichloroethylene",C(=C(Cl)Cl)Cl,-0.44,0.818
138
+ cyanuric acid,c1(=O)[nH]c(=O)[nH]c(=O)[nH]1,-18.06,-21.762
139
+ 2-chloropyridine,c1ccnc(c1)Cl,-4.39,-3.873
140
+ 3-chloroprop-1-ene,C=CCCl,-0.57,0.944
141
+ 1-(p-tolyl)ethanone,Cc1ccc(cc1)C(=O)C,-4.7,-4.91
142
+ formaldehyde,C=O,-2.75,-3.155
143
+ 1-pyrrolidin-1-ylethanone,CC(=O)N1CCCC1,-9.8,-7.831
144
+ "1,1,1-trimethoxyethane",CC(OC)(OC)OC,-4.42,-3.7
145
+ butylbenzene,CCCCc1ccccc1,-0.4,-0.227
146
+ "N,N-dimethylaniline",CN(C)c1ccccc1,-3.45,-4.426
147
+ "1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene",c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl,-2.98,0.76
148
+ "1,1,2-trichloroethane",C(C(Cl)Cl)Cl,-1.99,-0.384
149
+ N-methylaniline,CNc1ccccc1,-4.69,-5.719
150
+ isopropyl acetate,CC(C)OC(=O)C,-2.64,-3.371
151
+ benzene,c1ccccc1,-0.9,-0.806
152
+ "1,2,3-trichlorobenzene",c1cc(c(c(c1)Cl)Cl)Cl,-1.24,-0.51
153
+ "1,2,4-trichlorodibenzo-p-dioxin",c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl,-4.05,-3.16
154
+ "2,3-dimethylbuta-1,3-diene",CC(=C)C(=C)C,0.4,1.862
155
+ hex-1-ene,CCCCC=C,1.58,2.628
156
+ hydrogen sulfide,S,-0.7,-1.135
157
+ "2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine",CCNc1nc(nc(n1)SC)NC(C)C,-7.65,-10.552
158
+ butyl paraben,CCCCOC(=O)c1ccc(cc1)O,-8.72,-8.771
159
+ hexyl acetate,CCCCCCOC(=O)C,-2.26,-2.219
160
+ cyclopentanone,C1CCC(=O)C1,-4.7,-3.889
161
+ pentanoic acid,CCCCC(=O)O,-6.16,-9.053
162
+ bromoethane,CCBr,-0.74,0.487
163
+ "2,6-dimethylnaphthalene",Cc1ccc2cc(ccc2c1)C,-2.63,-2.848
164
+ 1-chloro-2-phenyl-benzene,c1ccc(cc1)c2ccccc2Cl,-2.69,-2.508
165
+ 1-methylcyclohexene,CC1=CCCCC1,0.67,1.338
166
+ hexyl nitrate,CCCCCCO[N+](=O)[O-],-1.66,-1.596
167
+ bromoform,C(Br)(Br)Br,-2.13,-0.531
168
+ 4-ethylphenol,CCc1ccc(cc1)O,-6.13,-5.453
169
+ 2-propoxyethanol,CCCOCCO,-6.4,-3.94
170
+ 5-iodouracil,c1c(c(=O)[nH]c(=O)[nH]1)I,-18.72,-17.742
171
+ butyric acid,CCCC(=O)O,-6.35,-9.434
172
+ "1,1,1-trifluoro-2,2,2-trimethoxyethane",COC(C(F)(F)F)(OC)OC,-0.8,-2.319
173
+ "(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol",C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O,-20.52,-14.148
174
+ bromo-trifluoro-methane,C(F)(F)(F)Br,1.79,1.564
175
+ butan-1-ol,CCCCO,-4.72,-3.232
176
+ fluorobenzene,c1ccc(cc1)F,-0.8,-0.041
177
+ ethyl acetate,CCOC(=O)C,-2.94,-3.745
178
+ isobutyl 2-methylpropanoate,CC(C)COC(=O)C(C)C,-1.69,-2.58
179
+ heptachlor,C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-2.55,-0.974
180
+ pentan-3-one,CCC(=O)CC,-3.41,-3.05
181
+ "methyl 2,2,2-trifluoroacetate",COC(=O)C(F)(F)F,-1.1,-1.353
182
+ "1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene",c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl,-4.4,-0.805
183
+ acetylsalicylic acid,CC(=O)Oc1ccccc1C(=O)O,-9.94,-9.399
184
+ "3,3-dimethylbutan-2-one",CC(=O)C(C)(C)C,-3.11,-3.234
185
+ 4-ethylpyridine,CCc1ccncc1,-4.73,-3.19
186
+ "2,7-dichlorodibenzo-p-dioxin",c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl,-3.67,-3.321
187
+ methylcyclopentane,CC1CCCC1,1.59,1.785
188
+ 2-methyltetrahydrofuran,C[C@H]1CCCO1,-3.3,-1.984
189
+ naphthalen-1-yl N-methylcarbamate,CNC(=O)Oc1cccc2c1cccc2,-9.45,-10.436
190
+ anthracene,c1ccc2cc3ccccc3cc2c1,-3.95,-5.187
191
+ dichloromethane,C(Cl)Cl,-1.31,0.038
192
+ "methyl 2,2-dimethylpropanoate",CC(C)(C)C(=O)OC,-2.4,-3.304
193
+ trichloro(nitro)methane,C([N+](=O)[O-])(Cl)(Cl)Cl,-1.45,-0.379
194
+ sulfolane,C1CC[S+2](C1)([O-])[O-],-8.61,-9.624
195
+ "2,6-dimethylphenol",Cc1cccc(c1O)C,-5.26,-4.308
196
+ "1,4-diamino-9,10-anthracenedione",c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N,-11.85,-15.252
197
+ nonan-2-one,CCCCCCCC(=O)C,-2.49,-2.563
198
+ butan-1-amine,CCCCN,-4.24,-2.961
199
+ ethyl butanoate,CCCC(=O)OCC,-2.49,-3.381
200
+ 4-methylaniline,Cc1ccc(cc1)N,-5.57,-5.494
201
+ 1-iodohexane,CCCCCCI,0.08,0.043
202
+ "1,1,2-trichloro-1,2,2-trifluoro-ethane",C(C(F)(Cl)Cl)(F)(F)Cl,1.77,1.691
203
+ trimethyl phosphate,COP(=O)(OC)OC,-8.7,-10.642
204
+ "1,3-dichlorobenzene",c1cc(cc(c1)Cl)Cl,-0.98,-0.11
205
+ "1,3-dimethylnaphthalene",Cc1cc(c2ccccc2c1)C,-2.47,-2.995
206
+ chlorpyrifos,CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl,-5.04,-9.625
207
+ "2-chloro-1,1,1-trifluoro-ethane",C(C(F)(F)F)Cl,0.06,0.233
208
+ ethylene,C=C,1.28,2.328
209
+ 1-iodopentane,CCCCCI,-0.14,-0.111
210
+ trimethoxymethane,COC(OC)OC,-4.42,-4.625
211
+ decane,CCCCCCCCCC,3.16,3.335
212
+ "1,2-dinitroxypropane",C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-],-4.95,-5.646
213
+ 3-methyl-1H-indole,Cc1c[nH]c2c1cccc2,-5.88,-8.161
214
+ cyclohexane,C1CCCCC1,1.23,1.503
215
+ "(2E)-3,7-dimethylocta-2,6-dien-1-ol",CC(=CCC/C(=C/CO)/C)C,-4.45,-2.518
216
+ cumene,CC(C)c1ccccc1,-0.3,-0.674
217
+ "2,3,4-trimethylpentane",CC(C)C(C)C(C)C,2.56,2.674
218
+ 3-methylbutan-2-one,CC(C)C(=O)C,-3.24,-3.078
219
+ N-butylbutan-1-amine,CCCCNCCCC,-3.24,-2.076
220
+ "1,2,3,4-tetrachlorodibenzo-p-dioxin",c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-3.81,-2.775
221
+ cyclohexanamine,C1CCC(CC1)N,-4.59,-3.953
222
+ chloro-difluoro-methane,C(F)(F)Cl,-0.5,-0.067
223
+ 1-(3-pyridyl)ethanone,CC(=O)c1cccnc1,-8.26,-7.844
224
+ prop-1-yne,CC#C,-0.48,0.065
225
+ nonanal,CCCCCCCCC=O,-2.07,-2.336
226
+ propionic acid,CCC(=O)O,-6.46,-9.088
227
+ chloroform,C(Cl)(Cl)Cl,-1.08,0.285
228
+ "1,2,3-trimethylbenzene",Cc1cccc(c1C)C,-1.21,-0.883
229
+ methane,C,2.0,2.446
230
+ pyridine,c1ccncc1,-4.69,-3.508
231
+ "2,5-dimethyltetrahydrofuran",C[C@H]1CC[C@@H](O1)C,-2.92,-1.787
232
+ 4-methyl-2-methoxyphenol,Cc1ccc(c(c1)OC)O,-5.8,-4.547
233
+ chlordane,C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-3.44,-3.23
234
+ toluene,Cc1ccccc1,-0.9,-0.79
235
+ isobutyl formate,CC(C)COC=O,-2.22,-3.458
236
+ ethyl paraben,CCOC(=O)c1ccc(cc1)O,-9.2,-9.535
237
+ "1,2-diethoxyethane",CCOCCOCC,-3.54,-3.42
238
+ pentyl propanoate,CCCCCOC(=O)CC,-2.11,-2.176
239
+ 4-propylphenol,CCCc1ccc(cc1)O,-5.21,-5.211
240
+ 2-methylbut-2-ene,CC=C(C)C,1.31,2.272
241
+ "1,2-dichloroethane",C(CCl)Cl,-1.79,-0.363
242
+ "3,3-dimethylpentane",CCC(C)(C)CC,2.56,2.593
243
+ "2,6-dimethylpyridine",Cc1cccc(n1)C,-4.59,-3.443
244
+ "2,2-dichloro-1,1-difluoro-1-methoxy-ethane",COC(C(Cl)Cl)(F)F,-1.12,-0.685
245
+ 2-ethoxyethyl acetate,CCOCCOC(=O)C,-5.31,-5.751
246
+ pyridine-3-carbaldehyde,c1cc(cnc1)C=O,-7.1,-7.425
247
+ 2-methylbutan-2-ol,CCC(C)(C)O,-4.43,-2.933
248
+ 1-methylpyrrole,Cn1cccc1,-2.89,-2.374
249
+ dimethoxymethane,COCOC,-2.93,-3.221
250
+ pentan-3-ol,CCC(CC)O,-4.35,-2.786
251
+ undecan-2-one,CCCCCCCCCC(=O)C,-2.15,-2.201
252
+ 1-bromo-2-chloro-ethane,C(CBr)Cl,-1.95,-0.8
253
+ "3,5,5-trimethylcyclohex-2-en-1-one",CC1=CC(=O)CC(C1)(C)C,-5.18,-4.088
254
+ iodoethane,CCI,-0.74,-0.609
255
+ 4-propylguaiacol,CCCc1ccc(c(c1)OC)O,-5.26,-4.127
256
+ 2-bromopropane,CC(C)Br,-0.48,0.448
257
+ 1-bromo-4-methyl-benzene,Cc1ccc(cc1)Br,-1.39,-0.894
258
+ 4-hydroxybenzonitrile,c1cc(ccc1C#N)O,-10.17,-8.39
259
+ methylsulfonylmethane,CS(=O)(=O)C,-10.08,-10.559
260
+ 3-ethylphenol,CCc1cccc(c1)O,-6.25,-5.272
261
+ "(1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol",CC1=CC[C@H](C[C@@H]1O)C(=C)C,-4.44,-3.257
262
+ "1,4-dibromobenzene",c1cc(ccc1Br)Br,-2.3,-1.091
263
+ dicamba,COc1c(ccc(c1C(=O)O)Cl)Cl,-9.86,-8.658
264
+ pent-2-ene,CC/C=C\C,1.31,2.374
265
+ ethane,CC,1.83,2.465
266
+ "1,2-dimethoxybenzene",COc1ccccc1OC,-5.33,-4.055
267
+ pyridine-3-carbonitrile,c1cc(cnc1)C#N,-6.75,-5.582
268
+ "3,4-dichlorophenol",c1cc(c(cc1O)Cl)Cl,-7.29,-5.139
269
+ anisole,COc1ccccc1,-2.45,-2.318
270
+ "2,5-dimethylphenol",Cc1ccc(c(c1)O)C,-5.91,-5.014
271
+ "1,4-dichlorobenzene",c1cc(ccc1Cl)Cl,-1.01,-0.19
272
+ chloro-fluoro-methane,C(F)Cl,-0.77,-0.171
273
+ pent-1-ene,CCCC=C,1.68,2.532
274
+ "1,2,3,4-tetrachlorobenzene",c1cc(c(c(c1Cl)Cl)Cl)Cl,-1.34,-0.304
275
+ hept-1-yne,CCCCCC#C,0.6,0.639
276
+ decan-2-one,CCCCCCCCC(=O)C,-2.34,-2.573
277
+ [2-benzhydryloxyethyl]-dimethyl-amine,CN(C)CCOC(c1ccccc1)c2ccccc2,-9.34,-7.873
278
+ cyclohexanone,C1CCC(=O)CC1,-4.91,-4.18
279
+ pyridine-4-carbaldehyde,c1cnccc1C=O,-7.0,-7.338
280
+ 1-chloro-2-(2-chloroethoxy)ethane,C(CCl)OCCCl,-4.23,-2.248
281
+ 3-chloropyridine,c1cc(cnc1)Cl,-4.01,-2.767
282
+ bromomethane,CBr,-0.82,0.46
283
+ methanol,CO,-5.1,-3.491
284
+ "1,3-dichloro-2-(2,6-dichlorophenyl)benzene",c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl,-2.28,-1.226
285
+ 1-methylpiperidine,CN1CCCCC1,-3.88,-3.467
286
+ octanal,CCCCCCCC=O,-2.29,-2.57
287
+ "(2S,5R)-2-isopropyl-5-methylcyclohexanone",C[C@@H]1CC[C@H](C(=O)C1)C(C)C,-2.53,-3.523
288
+ "(2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,-25.47,-18.095
289
+ fluoromethane,CF,-0.22,0.881
290
+ dibenzo-p-dioxin,c1ccc2c(c1)Oc3ccccc3O2,-3.15,-4.9
291
+ 2-methylaniline,Cc1ccccc1N,-5.53,-5.325
292
+ 1-bromobutane,CCCCBr,-0.4,0.705
293
+ 4-methylpyridine,Cc1ccncc1,-4.93,-3.343
294
+ "1,1,2,2-tetrachloroethylene",C(=C(Cl)Cl)(Cl)Cl,0.1,1.328
295
+ 2-bromo-2-methyl-propane,CC(C)(C)Br,0.84,0.438
296
+ "1,1-diphenylethene",C=C(c1ccccc1)c2ccccc2,-2.78,-2.47
297
+ 3-methylpyridine,Cc1cccnc1,-4.77,-3.221
298
+ "1,1,1,2-tetramethoxyethane",COCC(OC)(OC)OC,-5.73,-5.436
299
+ 9H-fluorene,c1ccc-2c(c1)Cc3c2cccc3,-3.35,-4.269
300
+ acetamide,CC(=O)N,-9.71,-8.82
301
+ dimethyl sulfate,COS(=O)(=O)OC,-5.1,-8.411
302
+ methyl cyclohexanecarboxylate,COC(=O)C1CCCCC1,-3.3,-4.376
303
+ 1-bromohexane,CCCCCCBr,0.18,1.076
304
+ 1-chlorodibenzo-p-dioxin,c1ccc2c(c1)Oc3cccc(c3O2)Cl,-3.52,-4.473
305
+ "3,3,3-trimethoxypropanenitrile",COC(CC#N)(OC)OC,-6.4,-5.859
306
+ 2-chlorobutane,CC[C@H](C)Cl,0.0,0.927
307
+ hexylbenzene,CCCCCCc1ccccc1,-0.04,-0.1
308
+ 2-chlorosyringaldehyde,COc1cc(c(c(c1O)OC)Cl)C=O,-7.78,-8.292
309
+ m-bis(trifluoromethyl)benzene,c1cc(cc(c1)C(F)(F)F)C(F)(F)F,1.07,-0.34
310
+ 1-benzylimidazole,c1ccc(cc1)Cn2ccnc2,-7.63,-7.997
311
+ naphthalen-1-amine,c1ccc2c(c1)cccc2N,-7.28,-7.777
312
+ cyclohexanol,C1CCC(CC1)O,-5.46,-4.178
313
+ Amitriptyline,CN(C)CCC=C1c2ccccc2CCc3c1cccc3,-7.43,-7.349
314
+ 4-fluorophenol,c1cc(ccc1O)F,-6.19,-4.955
315
+ 2-chloroaniline,c1ccc(c(c1)N)Cl,-4.91,-4.847
316
+ "1,2,4-trimethylbenzene",Cc1ccc(c(c1)C)C,-0.86,-0.795
317
+ biphenyl,c1ccc(cc1)c2ccccc2,-2.7,-3.143
318
+ "2,3-dimethylphenol",Cc1cccc(c1C)O,-6.16,-5.148
319
+ methylparathion,COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-],-7.19,-10.466
320
+ diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane,CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-],-6.74,-9.211
321
+ "1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine",CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],-5.66,-7.503
322
+ cyclopentanol,C1CCC(C1)O,-5.49,-4.29
323
+ methyl pentanoate,CCCCC(=O)OC,-2.56,-3.492
324
+ flurbiprofen,C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O,-8.42,-13.953
325
+ nitralin,CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-],-7.98,-11.246
326
+ chloroethylene,C=CCl,-0.59,1.162
327
+ "N,N-4-trimethylbenzamide",Cc1ccc(cc1)C(=O)N(C)C,-9.76,-8.081
328
+ heptan-4-one,CCCC(=O)CCC,-2.92,-2.704
329
+ methyl benzoate,COC(=O)c1ccccc1,-3.92,-4.921
330
+ 4-methylbenzaldehyde,Cc1ccc(cc1)C=O,-4.27,-5.014
331
+ propyl butanoate,CCCC(=O)OCCC,-2.28,-2.754
332
+ piperazine,C1CNCCN1,-7.4,-8.481
333
+ dialifor,CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O,-5.74,-16.515
334
+ 2-ethoxyethanol,CCOCCO,-6.69,-4.407
335
+ 2-methylpyrazine,Cc1cnccn1,-5.51,-6.161
336
+ 1-nitropropane,CCC[N+](=O)[O-],-3.34,-1.632
337
+ 5-fluorouracil,c1c(c(=O)[nH]c(=O)[nH]1)F,-16.92,-16.371
338
+ ethanol,CCO,-5.0,-3.394
339
+ "2,3,7,8-tetrachlorodibenzo-p-dioxin",c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl,-3.37,-2.54
340
+ dichlobenil,c1cc(c(c(c1)Cl)C#N)Cl,-4.71,-3.32
341
+ ethyl formate,CCOC=O,-2.56,-3.867
342
+ "1,2,4,5-tetrachlorobenzene",c1c(c(cc(c1Cl)Cl)Cl)Cl,-1.34,0.035
343
+ diethoxymethoxybenzene,CCOC(OCC)Oc1ccccc1,-5.23,-5.203
344
+ 3-nitrophenol,c1cc(cc(c1)O)[N+](=O)[O-],-9.62,-7.889
345
+ octan-1-ol,CCCCCCCCO,-4.09,-2.69
346
+ but-1-ene,CCC=C,1.38,2.367
347
+ carbon tetrachloride,C(Cl)(Cl)(Cl)Cl,0.08,1.185
348
+ 2-phenylethanol,c1ccc(cc1)CCO,-6.79,-5.28
349
+ fenuron,CN(C)C(=O)Nc1ccccc1,-9.13,-11.81
350
+ captan,C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl,-9.01,-8.718
351
+ "2,3-diacetoxypropyl acetate",CC(=O)OCC(COC(=O)C)OC(=O)C,-8.84,-12.333
352
+ methoxymethane,COC,-1.91,-0.853
353
+ hexane,CCCCCC,2.48,2.851
354
+ "1,2-dibromoethane",C(CBr)Br,-2.33,-1.275
355
+ 5-trifluoromethyluracil,c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F,-15.46,-17.349
356
+ "2,6-dimethylaniline",Cc1cccc(c1N)C,-5.21,-5.57
357
+ quinoline,c1ccc2c(c1)cccn2,-5.72,-4.989
358
+ ethanethiol,CCS,-1.14,-0.395
359
+ thiophene,c1ccsc1,-1.4,-0.359
360
+ 1-ethylnaphthalene,CCc1cccc2c1cccc2,-2.4,-2.961
361
+ profluralin,CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-2.45,-1.956
362
+ acetic acid,CC(=O)O,-6.69,-7.281
363
+ acetaldehyde,CC=O,-3.5,-3.372
364
+ 3-nitroaniline,c1cc(cc(c1)[N+](=O)[O-])N,-8.84,-8.204
365
+ hex-1-yne,CCCCC#C,0.29,0.553
366
+ 2-methoxyaniline,COc1ccccc1N,-6.12,-6.771
367
+ phenol,c1ccc(cc1)O,-6.6,-5.707
368
+ propanenitrile,CCC#N,-3.84,-2.491
369
+ naphthalen-1-ol,c1ccc2c(c1)cccc2O,-7.67,-7.137
370
+ butyl acetate,CCCCOC(=O)C,-2.64,-3.406
371
+ aldicarb,CC(C)(/C=N\OC(=O)NC)SC,-9.84,-9.679
372
+ o-cresol,Cc1ccccc1O,-5.9,-5.076
373
+ 2-methylpropanal,CC(C)C=O,-2.86,-2.968
374
+ propionamide,CCC(=O)N,-9.4,-8.31
375
+ 1-bromopropane,CCCBr,-0.56,0.579
376
+ 2-chloropropane,CC(C)Cl,-0.25,0.833
377
+ "1,3-dichloropropane",C(CCl)CCl,-1.89,-0.416
378
+ 4-nitrophenol,c1cc(ccc1[N+](=O)[O-])O,-10.64,-8.472
379
+ "1,2-dichloropropane",C[C@@H](CCl)Cl,-1.27,-0.265
380
+ pyridine-4-carbonitrile,c1cnccc1C#N,-6.02,-5.765
381
+ 1-cyclohexylethanone,CC(=O)C1CCCCC1,-3.9,-4.003
382
+ "1,2,3,4,7,8-hexachlorodibenzo-p-dioxin",c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-3.71,-1.878
383
+ acetone,CC(=O)C,-3.8,-3.506
384
+ "1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene",c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl,-3.61,-0.922
385
+ 1-nitropentane,CCCCC[N+](=O)[O-],-2.82,-1.325
386
+ (2E)-hex-2-enal,CCC/C=C/C=O,-3.68,-3.123
387
+ tetrahydrofuran,C1CCOC1,-3.47,-2.201
388
+ octane,CCCCCCCC,2.88,3.088
389
+ trifluralin,CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-3.25,-2.023
390
+ "(3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate",CC(=CCC[C@](C)(C=C)OC(=O)C)C,-2.49,-2.964
391
+ "1,3-bis-(nitrooxy)butane",C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-],-4.29,-4.944
392
+ 2-isopropoxypropane,CC(C)OC(C)C,-0.53,-0.178
393
+ 2-methylhexane,CCCCC(C)C,2.93,2.894
394
+ pentachloronitrobenzene,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O,-5.22,-1.284
395
+ "2-bromo-2-chloro-1,1,1-trifluoro-ethane",[C@@H](C(F)(F)F)(Cl)Br,-0.11,0.206
396
+ pentylcyclopentane,CCCCCC1CCCC1,2.55,2.381
397
+ "2,5-dimethylpyridine",Cc1ccc(nc1)C,-4.72,-3.165
398
+ but-2-enal,C/C=C/C=O,-4.22,-3.341
399
+ "1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene",c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl,-1.96,-0.477
400
+ "1,2,2-trifluoroethoxybenzene",c1ccc(cc1)O[C@@H](C(F)F)F,-1.29,-3.043
401
+ "1,2-dimethoxyethane",COCCOC,-4.84,-3.103
402
+ sec-butylbenzene,CC[C@H](C)c1ccccc1,-0.45,-0.22
403
+ 3-phenylpropan-1-ol,c1ccc(cc1)CCCO,-6.92,-5.771
404
+ "2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate",CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],-6.23,-5.378
405
+ methyl 4-methoxybenzoate,COc1ccc(cc1)C(=O)OC,-5.33,-6.462
406
+ "N-(3,4-dichlorophenyl)propanimidic acid",CCC(=O)Nc1ccc(c(c1)Cl)Cl,-7.78,-9.409
407
+ octafluorocyclobutane,C1(C(C(C1(F)F)(F)F)(F)F)(F)F,3.43,3.077
408
+ isopentyl acetate,CC(C)CCOC(=O)C,-2.21,-3.067
409
+ 1-chlorohexane,CCCCCCCl,0.0,1.261
410
+ 4-methylpentan-2-one,CC(C)CC(=O)C,-3.05,-3.116
411
+ hexanal,CCCCCC=O,-2.81,-2.86
412
+ morpholine,C1COCCN1,-7.17,-6.116
413
+ "1,1-diethoxyethane",CCOC(C)OCC,-3.28,-1.795
414
+ "N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline",CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-3.51,-2.303
415
+ endosulfan alpha,C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,-4.23,-9.785
416
+ 1-(4-methoxyphenyl)ethanone,CC(=O)c1ccc(cc1)OC,-4.4,-6.575
417
+ prop-2-en-1-ol,C=CCO,-5.03,-3.286
418
+ methylsulfanylethane,CCSC,-1.5,0.386
419
+ pentyl acetate,CCCCCOC(=O)C,-2.51,-2.565
420
+ "1,2,3,5-tetrachlorobenzene",c1c(cc(c(c1Cl)Cl)Cl)Cl,-1.62,0.136
421
+ 1-phenylethanone,CC(=O)c1ccccc1,-4.58,-5.078
422
+ propylcyclopentane,CCCC1CCCC1,2.13,2.102
423
+ "1,3,5-trichlorobenzene",c1c(cc(cc1Cl)Cl)Cl,-0.78,0.326
424
+ propyl paraben,CCCOC(=O)c1ccc(cc1)O,-9.37,-8.945
425
+ 3-chlorophenol,c1cc(cc(c1)Cl)O,-6.62,-5.018
426
+ 3-methylbutan-1-ol,CC(C)CCO,-4.42,-3.237
427
+ terbacil,Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl,-11.14,-13.769
428
+ "2,2,5-trimethylhexane",CC(C)CCC(C)(C)C,2.93,2.97
429
+ endrin,C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-4.82,-5.179
430
+ benzamide,c1ccc(cc1)C(=O)N,-11.0,-10.412
431
+ 2-nitropropane,CC(C)[N+](=O)[O-],-3.13,-1.741
432
+ glycerol,C(C(CO)O)O,-13.43,-10.14
433
+ 1-iodopropane,CCCI,-0.53,-0.443
434
+ 2-methoxyethanamine,COCCN,-6.55,-5.027
435
+ "1,1,1,2-tetrachloroethane",C(C(Cl)(Cl)Cl)Cl,-1.43,-0.091
436
+ "3,5-dimethylpyridine",Cc1cc(cnc1)C,-4.84,-2.869
437
+ 2-methoxyethanol,COCCO,-6.619999999999999,-4.686
438
+ methyl formate,COC=O,-2.78,-4.028
439
+ naphthalen-2-amine,c1ccc2cc(ccc2c1)N,-7.47,-8.003
440
+ 4-methyl-1H-imidazole,Cc1c[nH]cn1,-10.27,-8.205
441
+ 1-methyl-3-nitro-benzene,Cc1cccc(c1)[N+](=O)[O-],-3.45,-3.278
442
+ "1,4-dichlorobutane",C(CCCl)CCl,-2.32,-0.404
443
+ nitroxyacetone,CC(=O)CO[N+](=O)[O-],-5.99,-5.362
444
+ tert-butylbenzene,CC(C)(C)c1ccccc1,-0.44,-0.803
445
+ methyl hexanoate,CCCCCC(=O)OC,-2.49,-3.299
446
+ "1,1,1-trifluoropropan-2-ol",C[C@@H](C(F)(F)F)O,-4.16,-3.518
447
+ 1-bromo-pentane,CCCCCBr,-0.1,0.824
448
+ 6-isopropyl-3-methyl-1-cyclohex-2-enone,CC1=CC(=O)[C@@H](CC1)C(C)C,-4.51,-3.825
449
+ propan-2-ol,CC(C)O,-4.74,-3.427
450
+ hexan-1-amine,CCCCCCN,-3.95,-2.772
451
+ 3-nitrooxypropyl nitrate,C(CO[N+](=O)[O-])CO[N+](=O)[O-],-4.8,-5.322
452
+ "2,4-dimethylphenol",Cc1ccc(c(c1)C)O,-6.01,-4.98
453
+ pentan-1-ol,CCCCCO,-4.57,-3.054
454
+ pentan-2-ol,CCC[C@@H](C)O,-4.39,-2.945
455
+ 3-methylheptane,CCCC[C@@H](C)CC,2.97,3.03
456
+ ibuprofen,C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O,-7.0,-10.857
457
+ diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate,CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC,-8.15,-11.194
458
+ "3,4-dimethylphenol",Cc1ccc(cc1C)O,-6.5,-5.471
459
+ 4-chloro-3-methyl-phenol,Cc1cc(ccc1Cl)O,-6.79,-5.14
460
+ hept-2-ene,CCCC/C=C/C,1.68,2.78
461
+ terbutryn,CCNc1nc(nc(n1)SC)NC(C)(C)C,-6.68,-9.271
462
+ "2,2,4-trimethylpentane",CC(C)CC(C)(C)C,2.89,2.542
463
+ nonan-5-one,CCCCC(=O)CCCC,-2.64,-2.364
464
+ pebulate,CCCCN(CC)C(=O)SCCC,-3.64,-4.573
465
+ hept-1-ene,CCCCCC=C,1.66,2.761
466
+ isopropyl formate,CC(C)OC=O,-2.02,-3.591
467
+ 5-chlorouracil,c1c(c(=O)[nH]c(=O)[nH]1)Cl,-17.74,-16.612
468
+ isopropenylbenzene,CC(=C)c1ccccc1,-1.24,-0.651
469
+ isopentane,CCC(C)C,2.38,2.59
470
+ butyl nitrate,CCCCO[N+](=O)[O-],-2.09,-1.938
471
+ bromobenzene,c1ccc(cc1)Br,-1.46,-0.947
472
+ "1,1,1-trichloroethane",CC(Cl)(Cl)Cl,-0.19,0.505
473
+ 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde,CC(=C)[C@H]1CCC(=CC1)C=O,-4.09,-3.591
474
+ 1-methyl-2-nitro-benzene,Cc1ccccc1[N+](=O)[O-],-3.58,-3.133
475
+ 1-iodoheptane,CCCCCCCI,0.27,0.228
476
+ pyrene,c1cc2ccc3cccc4c3c2c(c1)cc4,-4.52,-6.79
477
+ 1-chloro-pentane,CCCCCCl,-0.1,1.084
478
+ isobutyl acetate,CC(C)COC(=O)C,-2.36,-2.896
479
+ "2,2-dimethylbutane",CCC(C)(C)C,2.51,2.495
480
+ 4-nitroaniline,c1cc(ccc1N)N(=O)=O,-9.82,-9.416
481
+ methyl 2-cyanoacetate,COC(=O)CC#N,-6.72,-6.36
482
+ 4-methoxyaniline,COc1ccc(cc1)N,-7.48,-7.016
483
+ "1,3,5-trichloro-2-phenyl-benzene",c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl,-2.16,-1.151
484
+ methanamine,CN,-4.55,-3.583
485
+ "2-amino-9,10-anthraquinone",c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N,-11.53,-13.895
486
+ "(Z)-1,2-dichloroethylene",C(=C\Cl)\Cl,-1.17,1.156
487
+ hexan-2-one,CCCCC(=O)C,-3.28,-3.006
488
+ "1,2-dinitroxyethane",C(CO[N+](=O)[O-])O[N+](=O)[O-],-5.73,-6.227
489
+ 2-fluorophenol,c1ccc(c(c1)O)F,-5.29,-3.346
490
+ pirimor,Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C,-9.41,-13.87
491
+ styrene,C=Cc1ccccc1,-1.24,-1.078
492
+ triethylphosphate,CCOP(=O)(OCC)OCC,-7.5,-10.251
493
+ "2,2,2-trifluoroethanol",C(C(F)(F)F)O,-4.31,-3.809
494
+ 1-butoxy-2-propanol,CCCCOC[C@H](C)O,-5.73,-3.891
495
+ propan-1-ol,CCCO,-4.85,-3.33
496
+ o-xylene,Cc1ccccc1C,-0.9,-0.851
497
+ neopentane,CC(C)(C)C,2.51,2.506
498
+ pent-1-yne,CCCC#C,0.01,0.47
499
+ phthalimide,c1ccc2c(c1)C(=O)NC2=O,-9.61,-11.825
500
+ 1-iodobutane,CCCCI,-0.25,-0.223
501
+ p-cresol,Cc1ccc(cc1)O,-6.13,-5.579
502
+ 2-iodopropane,CC(C)I,-0.46,-0.492
503
+ cyclopentene,C1CC=CC1,0.56,1.23
504
+ 111-trifluoropropan-2-ol,C[C@H](C(F)(F)F)O,-4.2,-3.486
505
+ propan-1-amine,CCCN,-4.39,-3.053
506
+ 2-nitrophenol,c1ccc(c(c1)[N+](=O)[O-])O,-4.58,-5.667
507
+ 1-methylnaphthalene,Cc1cccc2c1cccc2,-2.44,-3.212
508
+ hexachlorobenzene,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl,-2.33,0.379
509
+ oct-2-enal,CCCCC/C=C/C=O,-3.43,-2.706
510
+ oct-1-yne,CCCCCCC#C,0.71,0.832
511
+ diazinon,CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C,-6.48,-10.753
512
+ pyrrolidine,C1CCNC1,-5.48,-4.278
513
+ 4-hydroxybenzaldehyde,c1cc(ccc1C=O)O,-8.83,-10.05
freesolv/valid.csv ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ iupac,smiles,expt,calc
2
+ 3-methylbut-1-ene,CC(C)C=C,1.83,2.452
3
+ 2-methylpentan-3-ol,CC[C@H](C(C)C)O,-3.88,-2.416
4
+ "(2Z)-3,7-dimethylocta-2,6-dien-1-ol",CC(=CCC/C(=C\CO)/C)C,-4.78,-2.597
5
+ cycloheptanol,C1CCCC(CC1)O,-5.48,-4.345
6
+ hydrazine,NN,-9.3,-6.508
7
+ 2-methylpyridine,Cc1ccccn1,-4.63,-3.501
8
+ isobutyl nitrate,CC(C)CO[N+](=O)[O-],-1.88,-1.835
9
+ "cyclohepta-1,3,5-triene",C1C=CC=CC=C1,-0.99,-0.098
10
+ phenylmethanol,c1ccc(cc1)CO,-6.62,-5.133
11
+ "1,2,3,7-tetrachlorodibenzo-p-dioxin",c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl,-3.84,-2.66
12
+ 1-methoxypropane,CCCOC,-1.66,-0.598
13
+ propylbenzene,CCCc1ccccc1,-0.53,-0.511
14
+ "2-bromo-1,1,1,2-tetrafluoro-ethane",[C@@H](C(F)(F)F)(F)Br,0.5,0.234
15
+ tetrahydropyran,C1CCOCC1,-3.12,-1.809
16
+ "1,2-dichlorobenzene",c1ccc(c(c1)Cl)Cl,-1.36,-0.553
17
+ diethyl butanedioate,CCOC(=O)CCC(=O)OCC,-5.71,-8.683
18
+ "1,2,3,4,7-pentachlorodibenzo-p-dioxin",c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-4.15,-2.31
19
+ benzaldehyde,c1ccc(cc1)C=O,-4.02,-5.058
20
+ 1-chloro-2-methyl-benzene,Cc1ccccc1Cl,-1.14,-0.473
21
+ ethoxyethane,CCOCC,-1.59,-0.617
22
+ phenyl formate,c1ccc(cc1)OC=O,-3.82,-5.442
23
+ 2-methoxy-2-methyl-propane,CC(C)(C)OC,-2.21,-0.691
24
+ methyl methanesulfonate,COS(=O)(=O)C,-4.87,-8.824
25
+ propane,CCC,2.0,2.495
26
+ 3-hydroxybenzaldehyde,c1cc(cc(c1)O)C=O,-9.52,-9.369
27
+ m-cresol,Cc1cccc(c1)O,-5.49,-5.378
28
+ "1-amino-4-hydroxy-9,10-anthracenedione",c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N,-9.53,-10.984
29
+ isohexane,CCCC(C)C,2.51,2.808
30
+ prop-1-ene,CC=C,1.32,2.328
31
+ methyl 4-nitrobenzoate,COC(=O)c1ccc(cc1)[N+](=O)[O-],-6.88,-6.588
32
+ 2-methylthiophene,Cc1cccs1,-1.38,-0.3
33
+ 1-chlorobutane,CCCCCl,-0.16,0.993
34
+ "2,3-dimethylnaphthalene",Cc1cc2ccccc2cc1C,-2.78,-2.953
35
+ 3-methoxyaniline,COc1cccc(c1)N,-7.29,-7.201
36
+ ethylsulfanylethane,CCSCC,-1.46,0.299
37
+ pentanal,CCCCC=O,-3.03,-2.927
38
+ diphenyl ether,c1ccc(cc1)Oc2ccccc2,-2.87,-2.81
39
+ 1-nitrobutane,CCCC[N+](=O)[O-],-3.09,-1.449
40
+ 1-nitroethane,CC[N+](=O)[O-],-3.71,-1.839
41
+ nitrobenzene,c1ccc(cc1)[N+](=O)[O-],-4.12,-3.46
42
+ nonan-1-ol,CCCCCCCCCO,-3.88,-2.564
43
+ 1-ethyl-4-methyl-benzene,CCc1ccc(cc1)C,-0.95,-0.575
44
+ diethyl propanedioate,CCOC(=O)CC(=O)OCC,-6.0,-6.716
45
+ 1-ethyl-2-methylbenzene,CCc1ccccc1C,-0.85,-0.761
46
+ methylsulfanylmethane,CSC,-1.61,0.44
47
+ 3-methylpentane,CCC(C)CC,2.51,2.613
48
+ mesitylene,Cc1cc(cc(c1)C)C,-0.9,-0.553
49
+ "1,1,1,2,2-pentachloroethane",C(C(Cl)(Cl)Cl)(Cl)Cl,-1.23,0.059
50
+ "1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene",c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl,-4.61,-0.039
51
+ 4-chloroaniline,c1cc(ccc1N)Cl,-5.9,-5.281
52
+ "1-amino-9,10-anthracenedione",c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N,-9.44,-12.214
53
+ "2,3-dimethylpyridine",Cc1cccnc1C,-4.82,-3.367
54
+ 2-methylbenzaldehyde,Cc1ccccc1C=O,-3.93,-4.554
55
+ "N,N-dimethyl-4-nitro-benzamide",CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-],-11.95,-10.036
56
+ "2,4-dimethylpentane",CC(C)CC(C)C,2.83,2.756
57
+ 3-chloroaniline,c1cc(cc(c1)Cl)N,-5.82,-5.138
58
+ pentan-1-amine,CCCCCN,-4.09,-2.835
59
+ 2-butoxyethanol,CCCCOCCO,-6.25,-3.85
60
+ cyclopentane,C1CCCC1,1.2,1.648
61
+ 3-ethylpyridine,CCc1cccnc1,-4.59,-2.965
62
+ "(1R,2S,5R)-2-isopropyl-5-methylcyclohexanol",C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,-3.2,-3.35
63
+ 1-acetoxyethyl acetate,CC(OC(=O)C)OC(=O)C,-4.97,-8.006
64
+ 2-chlorophenol,c1ccc(c(c1)O)Cl,-4.55,-3.317
65
+ methyl octanoate,CCCCCCCC(=O)OC,-2.04,-3.035
hiv/test.csv ADDED
The diff for this file is too large to render. See raw diff
 
hiv/train.csv ADDED
The diff for this file is too large to render. See raw diff
 
hiv/valid.csv ADDED
The diff for this file is too large to render. See raw diff
 
lipo/lipo_test.csv ADDED
@@ -0,0 +1,421 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ smiles,y
2
+ N(c1ccccc1)c2ccnc3ccccc23,0.4881605584346015
3
+ Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1,0.07001669633726465
4
+ NC1(CCC1)c2ccc(cc2)c3ncc4cccnc4c3c5ccccc5,-0.4150301836956459
5
+ OC[C@H](O)CN1C(=O)[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.8979415432899918
6
+ NS(=O)(=O)c1nc2ccccc2s1,-0.7077308871637816
7
+ COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC(=O)N)CC4,0.7557726301768973
8
+ CN(c1ccnc(Nc2cccc(c2)S(=O)(=O)C)n1)c3cccc4[nH]ncc34,0.8477642798383113
9
+ OC(=O)COc1ccc(cc1c2ccccc2)c3nccs3,-1.970525350697739
10
+ NC(=O)c1ccccc1OCc2ccccc2,0.253999995660093
11
+ CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC,-0.9251656954543968
12
+ O=C(CCc1ccncc1)Nc2ccc(cc2)C(=O)c3ccccc3,1.0066589474352992
13
+ COc1cc(Nc2cc(nc(N[C@@H](C)c3ncc(F)cn3)n2)N4CCOCC4)n[nH]1,-0.013612076082202416
14
+ FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc34)nn12,0.12019395978894512
15
+ NC(=O)C(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.0031136784016910723
16
+ NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,-0.3648529202439655
17
+ O[C@H](CNC(=O)C1=CNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.0233847019191928
18
+ CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,-1.6694617699876564
19
+ COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCC5CCN(C)CC5,-0.30631277955033825
20
+ COc1ccc(c(OC)n1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4,0.9815703157094592
21
+ OC(=O)c1ccc(cc1)n2ncc(C(=O)NC3C4CC5CC(CC3C5)C4)c2C6CCC6,-0.7244566416476751
22
+ Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)s1,0.16200834599867903
23
+ Oc1ccc(cc1)c2nc3ccccc3s2,1.5920603543715706
24
+ CCCSc1ncccc1C(=O)N(C)C2CCOCC2,-0.47357032438927316
25
+ COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc4cccc(OC(F)(F)F)c4)nc2c1,1.1822793695161806
26
+ COc1cnc(nc1N2CCOCC2)c3ccccn3,-0.5655619740506872
27
+ CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)nn2,0.6136037170638028
28
+ N[C@@H]1CCCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O,-0.18923249816308405
29
+ Cc1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cc(c1)C(=O)N,-0.09724084850166986
30
+ Oc1ccc2nc(sc2c1)c3ccccc3,1.5000687047101569
31
+ Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4ccc(cc34)C(F)(F)F,-0.34812716576007197
32
+ Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1,1.274271019177595
33
+ CSCCC(NC(=O)c1sccc1Cl)c2nc3ccccc3[nH]2,1.2491823874517547
34
+ NC1(CCC1)c2ccc(cc2)c3c(ccn4ccnc34)c5ccccc5,-0.1641438664372438
35
+ CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,-0.45684456990537964
36
+ C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C,1.2324566329678612
37
+ O=S(=O)(Nc1nc(nn1Cc2ccccc2)c3ccccc3)c4ccccc4,-0.791359659583249
38
+ COc1cnccc1COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C,1.3411740371131686
39
+ Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4cc(n[nH]4)C(F)(F)F,0.20382273220841257
40
+ NC1(CCC1)c2ccc(cc2)c3nc4ccccc4cc3c5ccccc5,1.1739164922742342
41
+ OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4,-1.1844148899547458
42
+ C[C@@H](NC(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.8226756481124713
43
+ O=C1N([Se]c2ccccc12)c3ccccc3,0.9313930522577787
44
+ C[C@H](NC(=O)c1c(C)nn(C2CCCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,-0.1641438664372438
45
+ COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F,-0.5404733423248469
46
+ CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(Cc3ccccc3)C2,-0.15578098919529726
47
+ O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N3CCC[C@H]3CNc4ccccc4,0.1703712232406256
48
+ COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6,0.4212575404990279
49
+ CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,-0.06378933953388288
50
+ CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(OC(F)(F)F)cc5,1.2575452646937015
51
+ Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5,0.8394014025963648
52
+ COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3)c2cc1OC,0.5216120674023884
53
+ CCS(=O)(=O)c1ccc(c(F)c1)c2cc(Cl)ccc2OCC(=O)O,-2.6061040210856907
54
+ CCn1cnc2cnc(c3ccc(cc3)C4(N)CCC4)c(c5ccccc5)c12,-0.1641438664372438
55
+ Cc1cccc(n1)C#Cc2ccccc2,1.1739164922742342
56
+ COc1ccc2c(c1)[nH]c3c(C)nccc23,0.5885150853379624
57
+ Oc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.28745150462788
58
+ COc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,1.4749800729843165
59
+ CCN(CCCOCCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23,0.2121856094503595
60
+ NC(=O)Cc1nc(cs1)c2ccccc2,-0.7495452733735153
61
+ COc1ccc2nc(C)cc(OCC(=O)NCc3ccccc3)c2c1,0.8394014025963648
62
+ NC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccsc4,0.8226756481124713
63
+ C[C@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12,0.8561271570802582
64
+ CCCNC(=O)c1nnc2c(cccc2c1N)c3ccccc3,1.3411740371131686
65
+ Nc1ccc(cc1)S(=O)(=O)N2CCCC2,-1.017157345115811
66
+ CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2,-0.26449839334060476
67
+ COc1ccc(cc1Cl)C(=O)NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2,1.2909967736614885
68
+ O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCc5ccccc5C4,1.2575452646937015
69
+ Cc1ccccc1NC(=O)CCS(=O)(=O)c2ccc(Br)s2,0.4212575404990279
70
+ CC(=O)Nc1ccc2c(c1)c(cn2C)c3cc(NC4CC4)n5ncc(C#N)c5n3,0.6219665943057494
71
+ Cc1cc(Oc2ccnc(Nc3ccc(cc3)N4CCOCC4)c2)c(nc1C)c5ccccn5,0.32926589083761354
72
+ CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](CO)[C@@H](O)[C@H]5O)c4n1,1.5000687047101569
73
+ C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cnc1C#N)c3ccc(F)cn3,0.2623628729020396
74
+ CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(OC)cc4,-0.038700707808042835
75
+ CS(=O)(=O)c1ccc(c[n+]1[O-])C(=O)Nc2ccc(F)cc2,-1.1342376265030654
76
+ O[C@@H](CNCCCOCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,-1.861807946552431
77
+ Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)S(=O)(=O)C,-1.3516724347936804
78
+ CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)C(=O)NC1=O,-2.296677563133662
79
+ Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5NC(=O)Sc45)c3)c[nH]c12,-0.8917141864866099
80
+ COc1ccc(\C=C/2\CCc3ccccc3C2=O)cc1CN4CCOCC4,1.3411740371131686
81
+ Cc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.6637809805154833
82
+ Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3ccccn3,-0.26449839334060476
83
+ Cn1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13,1.3411740371131686
84
+ CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC,0.9146672977738852
85
+ C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)C2CCCCC2)c3ccccc3)C(C)(C)C,-0.3732157974859122
86
+ Clc1ccc2ncc(c3cccc(NC4CNC4)n3)n2c1,-0.8415369230349296
87
+ CC1=CC(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c12,0.31254013635372
88
+ CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CCC5,0.04492806461142461
89
+ CCC(CC)NC(=O)c1cn(nc1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,0.2623628729020396
90
+ CSc1ccc(cc1)C(=O)C(C)(C)N2CCOCC2,1.08192484261282
91
+ O=C(NC1=CC(=CNC1=O)c2ccncc2)[C@H](Cc3ccccc3)NC4(CC4)c5ccccn5,1.0401104564030863
92
+ C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NS(=O)(=O)C)sc13,-1.0673346085674915
93
+ Fc1cccc(c1F)c2cncc(CNCC3CC3)n2,-0.31467565679228504
94
+ CCN(C1CCN(CCC(N2CCN(CC2)c3ccccc3)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,0.3961689087731875
95
+ CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1,-1.7363647879232302
96
+ COc1cccc2c(O)cc(nc12)c3ccccc3,0.08674245082115814
97
+ O[C@H](CNC(=O)C1=NNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.2491823874517547
98
+ CCN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)S(=O)(=O)C,0.5885150853379624
99
+ CC(C)N1CCN(Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56)CC1,1.08192484261282
100
+ CN1C=CNC1=S,-2.187960158988354
101
+ CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(CCc3ccccc3)C2,-0.45684456990537964
102
+ OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)cc4Cl)CC2,0.33762876807956044
103
+ CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,0.6721438577574299
104
+ COc1cc2nnc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1N4CCN(C)CC4,0.31254013635372
105
+ c1ccc(cc1)C#Cc2n[nH]c3ccccc23,1.767680776452452
106
+ N\C(=C(/C#N)\c1ccccc1C(F)(F)F)\Sc2ccc(N)cc2,1.0066589474352992
107
+ CC(C)(C(=O)N)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br,0.10346820530505163
108
+ CCC1(NC(=O)N(C)C1=O)c2ccccc2,-0.50702183335706
109
+ NC1(CCC1)c2ccc(cc2)c3c(ncc4nccn34)c5ccccc5,-0.4150301836956459
110
+ CC1=CN([C@H]2CCCN(C2)[C@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O,-0.9251656954543968
111
+ NC(=NC#N)c1sc(Nc2ccccc2)nc1N,0.5968779625799093
112
+ COCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.6303294715476964
113
+ CCN1CCN(CC1)C(=O)c2cc3ccccc3[nH]2,-0.20595825264697754
114
+ COCCNCc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,-1.109148994777225
115
+ CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N,-2.840264583860199
116
+ CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)S(=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7,-1.301495171342
117
+ Cn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3,0.41289466325708096
118
+ OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2,-0.4150301836956459
119
+ CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2cccc(c2)C(=O)O)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,-0.8331740457929828
120
+ CCN(CC)C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccncc3)c2c1)c4cc(C)cc(C)c4,0.9230301750158318
121
+ CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)N(C)C,1.2575452646937015
122
+ Fc1ccc(cc1)C(=O)C2CCN(CCN3C(=O)Nc4ccccc4C3=O)CC2,0.5885150853379624
123
+ C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)nn(C)c5c4,0.4212575404990279
124
+ C[C@@H](NC(=O)C1CCCCN1C)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,0.9564816839836188
125
+ Nc1ccc2nc(sc2c1)c3ccc(O)cc3,0.7557726301768973
126
+ CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(OC)cc2)C1)C(C)(C)C,-0.6241021147443143
127
+ CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)ncc2F,-0.030337830566095902
128
+ CN(C)c1ncnc2nc[nH]c12,-1.0422459768416512
129
+ Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CCOC5,-1.167689135470852
130
+ CCc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4,-1.084060363051385
131
+ COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1,-1.176052012712799
132
+ CCNc1nc(N)c(s1)C(=O)c2ccc(Cl)s2,1.199005124000074
133
+ CC1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCNCC4,-2.756635811440732
134
+ NNC(=O)c1ccncc1,-2.313403317617555
135
+ CCO\N=C(\C1CCN(CC1)C2(C)CCN(CC2)C(=O)c3c(C)cc[n+]([O-])c3C)/c4ccc(Br)cc4,-0.04706358504998939
136
+ CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O,-2.756635811440732
137
+ CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13,0.1536454687567321
138
+ Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3,-0.34812716576007197
139
+ CS(=O)(=O)n1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13,0.4212575404990279
140
+ CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(Cc3ccccc3)C2,-0.5906506057765274
141
+ O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4[nH]c5ccccc5c4C3,0.38780603153124094
142
+ CC(C)CN1C(=O)N(C)C(=O)c2c(SC(C)C)c(Cc3ccccc3C(F)(F)F)sc12,1.8596724261138664
143
+ CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5cncn5C,1.5920603543715706
144
+ CC1(C)C(=O)Nc2ccccc12,0.08674245082115814
145
+ CN1CCN(CC1)C(=O)Cc2csc(NS(=O)(=O)c3cccc(Cl)c3C)n2,-1.3600353120356272
146
+ OC(=O)C(N1CCCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C1)c4ccccc4,0.33762876807956044
147
+ CC(C)N1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,-0.43175593817953944
148
+ COc1cc(Nc2cc(Oc3cccnc3)ccn2)cc(OC)c1OC,0.38780603153124094
149
+ COc1ccccc1C(=O)Nc2ccc(C)c(c2)N3C=Nc4ccc(cc4C3=O)N5CCN(C)CC5,0.6136037170638028
150
+ COCCN(C)Cc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.379443154289294
151
+ C[C@@H]1N[S@@](=O)(=NC1=O)c2cccc(c2)c3cccc(c3)C#N,-1.5022042251487218
152
+ COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,-0.1641438664372438
153
+ Cc1cc(Oc2ccnc(Nc3cccc(c3)N4CCOCC4)c2)c(nc1C)c5ccccn5,0.8979415432899918
154
+ COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4,1.4248028095326362
155
+ CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)[N+](=O)[O-],1.5920603543715706
156
+ NC1=CC2=NNC(=O)N2c3cc(ccc13)c4cccs4,0.8895786660480448
157
+ Nc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Cl,0.9146672977738852
158
+ COc1ccccc1CN(C(=O)C)c2cnccc2Oc3ccccc3,0.6721438577574299
159
+ CC(C)CCOc1ccc(N)cc1,0.3961689087731875
160
+ N#Cc1cccc(c1)c2cccc(c2)c3nn[nH]n3,-1.2513179078903196
161
+ Nc1ncc(cc1c2oc3ccccc3n2)c4cnn(c4)C5CCN(CC5)C(=O)CO,0.8394014025963648
162
+ Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(C)cccc34,-0.7579081506154621
163
+ NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3F,-0.7328195188896218
164
+ CN1CCN(CC1)C(=O)c2cc(sc2NC(=O)N)c3ccccc3,-0.021974953324149345
165
+ CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1,0.7808612619027373
166
+ COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCC5,-0.4819332016312197
167
+ CNCc1cccc(c1)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5,-0.7829967823413023
168
+ Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1,-0.8917141864866099
169
+ Oc1ccc(cc1)c2ccc3cc(O)ccc3c2,1.5084315819521035
170
+ CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NC4CC4)n2,0.7223211212091103
171
+ OCCCNCCCOc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,-0.6575536237121014
172
+ Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ncc[nH]4,0.6805067349993764
173
+ COc1ccccc1c2nnc(N)[nH]2,-1.075697485809438
174
+ C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O,0.6554181032735363
175
+ NCCCCCc1c[nH]c2ccc(F)cc12,-1.334946680309787
176
+ COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC4)S(=O)(=O)C,0.5216120674023884
177
+ CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4,1.2575452646937015
178
+ C[C@H](Nc1ccc2ncn(c3cc([nH]n3)C4CC4)c2n1)c5ncc(F)cn5,0.4547090494668149
179
+ COc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3,-0.7746339050993556
180
+ CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3,-0.5990134830184741
181
+ CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1,-0.005249198840255857
182
+ O[C@@H](CNCCCSCCOCCc1cccc2ccccc12)c3ccc(O)c4NC(=O)Sc34,0.7724983846607908
183
+ CC(C)N1CCC[C@H](CN2C(=Nc3ccc(Oc4ccc(F)cc4)cc3C2=O)C)C1,0.1703712232406256
184
+ CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](C)OC(=O)[C@H](CC(=O)c4ccccc4N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC3=O)[C@H](C)CC(=O)O,-2.6228297755695844
185
+ COc1ccc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc1,1.0986505970967133
186
+ Fc1ccc(F)c(NS(=O)(=O)c2ccc(Cl)cc2)c1,0.5885150853379624
187
+ Clc1ccc(O[C@H]2CCCNC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,-0.013612076082202416
188
+ COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc4ccsc4)nc2c1,0.22054848669230603
189
+ COc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3occc3,0.18709697772451908
190
+ Cc1[nH]c(C(=O)NC2CCN(CC2)c3nc(cs3)C(=O)O)c(Cl)c1Cl,-1.7196390334393368
191
+ CS(=O)(=O)Cc1cc(nc(n1)c2ccc3[nH]ccc3c2)N4CCOCC4,-0.11396660298556334
192
+ C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3C#N)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,0.9230301750158318
193
+ C[C@H](O)C(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2,-0.038700707808042835
194
+ C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O,1.274271019177595
195
+ CC(N)C(=O)Nc1c(C)cccc1C,-1.962162473455792
196
+ CCN(C1CCN(CCC(C2CCN(CC2)S(=O)(=O)CC)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.47357032438927316
197
+ Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CC4)c5ccccn5,-1.0004315906319174
198
+ CS(=O)(=O)Cc1cc(nc(n1)c2cccc3[nH]ccc23)N4CCOCC4,-0.4150301836956459
199
+ CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1,-0.7328195188896218
200
+ FC(F)(F)CCS(=O)(=O)Oc1ccc(NC(=O)c2ccc(Cn3ccnn3)c4ccccc24)c(n1)C(=O)NCC5CCOCC5,1.6756891267910383
201
+ CNC(=O)c1ccc(Nc2ncc(F)c(n2)c3cnc(C)n3C(C)C)cc1,0.6721438577574299
202
+ C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C,0.4212575404990279
203
+ COc1ccc(Cl)cc1C(=O)Nc2nc3ccccc3[nH]2,1.550245968161837
204
+ ONC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,-1.2095035216805858
205
+ Nc1nc(O)c2ncn(COCCO)c2n1,-3.0242478831830275
206
+ CCCCc1ncc(\C=C(/Cc2cccs2)\C(=O)O)n1Cc3ccc(cc3)C(=O)O,-2.5893782666017975
207
+ COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,0.33762876807956044
208
+ CNc1ccc2ncc(c3cccc(O)c3)n2n1,0.6637809805154833
209
+ CN1CC=CCC(C1)c2oc3ccccc3c2,0.228911363934253
210
+ NC(=O)c1ccccc1O,-0.9251656954543968
211
+ CNCCCC12CCC(c3ccccc13)c4ccccc24,-1.0924232402933314
212
+ CC(C)C1NCCc2c1sc3ccccc23,0.504886312918495
213
+ NC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.8561271570802582
214
+ Brc1ccc(cc1)C(=O)Cn2cnc3ccccc23,0.8561271570802582
215
+ COc1cc(OC)nc(n1)N2N=CC(=C(Cl)C2=O)Cl,-0.6659165009540481
216
+ NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5,0.49652343567654844
217
+ C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3)C#N)cn2)C(=O)OC(C)(C)C,0.5801522080960159
218
+ OCC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4,-0.005249198840255857
219
+ CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C)ccc3Cl)n2)cc1,0.33762876807956044
220
+ COc1ccnc(CCc2nc3cccnc3[nH]2)c1,-0.4233930609375927
221
+ CSc1ncccc1C(=O)NCCc2ccc(Cl)cc2,0.9313930522577787
222
+ CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)c3ccccn3)c(Cl)c1,0.538337821886282
223
+ Oc1c(C#N)c(nc2ccncc12)c3ccc(cc3)c4ccccc4OC(F)(F)F,1.0484733336450331
224
+ CCc1cc(OCc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5CCCCc5n1,-0.4150301836956459
225
+ OC(=O)c1ccc(OCC(=O)COc2ccc(SCCCCCc3ccccc3)cc2)cc1,1.199005124000074
226
+ CNC[C@H](O)c1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,-0.6575536237121014
227
+ Oc1cccc2Oc3ccccc3C(=O)c12,1.3411740371131686
228
+ CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4,0.504886312918495
229
+ Cc1cc(CN2Cc3cccnc3CC2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O,-0.8749884320027165
230
+ NC1(CCC1)c2ccc(cc2)N3C(=O)c4ccccc4N=C3c5ccccc5,-0.4986589561151132
231
+ O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c4C(=O)c5ccccc5C(=O)c24)c6C(=O)c7ccccc7C(=O)c16)c8ccccc8,0.3627173998054005
232
+ O=C1OC(=Cc2ccccc12)c3ccccc3,1.3746255460809556
233
+ CN(C)CCNCc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,-0.6659165009540481
234
+ COc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3,0.605240839821856
235
+ COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl,1.0902877198547667
236
+ Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2nccs2,-0.8833513092446632
237
+ CNc1cc(nc2c(cc(OC)cc12)N3CCN(C)CC3)C(=O)Nc4ccc(cc4)N5CCOCC5,0.6136037170638028
238
+ CC[C@H](NC(=O)c1c([S+]([O-])C(C)C)c(nc2ccccc12)c3ccccc3)c4ccccc4,1.3495369143551155
239
+ CC(=O)Nc1ccc2c(c1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,-1.6694617699876564
240
+ COc1ccc(NC(=O)c2ccnc(N)n2)cc1,-0.39830442921175246
241
+ CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3Cl,-1.2931322941000534
242
+ OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c4ccc(Cl)cc4,0.04492806461142461
243
+ CCOC(=O)c1ccc(N)cc1,-0.30631277955033825
244
+ COc1ccc(cc1)N2Sc3ccccc3C2=O,0.6888696122413234
245
+ C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4ncc(F)cn4,1.0066589474352992
246
+ Nc1ccccc1NC(=O)c2ccc(cc2)N3CCOCC3,-0.8331740457929828
247
+ O=C1C2=Nc3ccccc3CN2c4ccccc14,0.4296204177409745
248
+ O=C(NCc1ccncc1)c2ccc(Oc3ccccc3)cc2,0.8895786660480448
249
+ COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N(C(C)C)c2ccccc2,-0.4986589561151132
250
+ Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,-1.5774701203262422
251
+ NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccccc3,-0.7746339050993556
252
+ CN(C)C(=O)CN1CCN(CCc2c([nH]c3sc(cc23)C(C)(C)C(=O)N4C5CCC4CC5)c6cc(C)cc(C)c6)CC1,1.617148986097411
253
+ CNc1c(Br)cnc2[nH]c(nc12)c3ccc(OCCCN4CCOCC4)cc3,0.6386923487896429
254
+ COC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1,-0.5488362195667936
255
+ OC1=C(CC2=C(O)c3ccccc3OC2=O)C(=O)Oc4ccccc14,-0.8164482913090892
256
+ CNCC[C@@H](Oc1cc(OC)ccc1C#N)c2ccccc2,-1.109148994777225
257
+ COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC,0.9230301750158318
258
+ COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)F,0.504886312918495
259
+ Cn1cc(cc1c2c3C(=O)N(CC#N)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,0.9481188067416723
260
+ Cc1ccc(cc1S(=O)(=O)n2ccc(n2)c3c(C)nc4ccc(Br)cn34)[N+](=O)[O-],1.1070134743386602
261
+ Nc1ccc2c3ccccc3C(=O)C(=O)c2c1,0.02820231012753112
262
+ Oc1ccccc1OCC(=O)NC2CCCC2,0.09510532806310507
263
+ CC1(CC(=O)NC(=N1)N)c2ccccc2,-1.3182209258258935
264
+ NC(=O)c1cc(sc1N)c2ccccc2,0.4212575404990279
265
+ CC(=O)Nc1cccc2c1c(c(C)n2CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,-1.5022042251487218
266
+ OCCc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1,1.3829884233229026
267
+ CCCSc1ncccc1C(=O)NC2CCC(F)(F)CC2,0.5467006991282288
268
+ CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C1)S(=O)(=O)c2ccccc2)C(C)(C)C,-1.084060363051385
269
+ COc1ccc(CN2C(=O)NC3=C(C=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C3=O)c4ccccc4)C2=O)cc1,0.6136037170638028
270
+ CCOC(=O)C(CCc1ccccc1)NC2CCc3ccccc3N(CC(=O)O)C2=O,-2.003976859665526
271
+ COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC4CCNCC4,-0.91680281821245
272
+ O[C@@H](CNCCc1ccc(CNCCc2ccccc2F)cc1)c3ccc(O)c4NC(=O)Sc34,-0.7495452733735153
273
+ C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3,0.6888696122413234
274
+ CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cc(C)cc(C)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.22268400713087103
275
+ COc1cc(F)ccc1c2cncc(CNC3CCC3)n2,0.02820231012753112
276
+ CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13,0.9732074384675122
277
+ NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c(F)c1,-0.08051509401777637
278
+ OC(=O)COc1ccc(Cl)cc1CN2CCCN(CC2)S(=O)(=O)c3ccccc3,-0.9920687133899707
279
+ C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2cccnc2)c3ccc(F)cc3)C(C)(C)C,-1.5022042251487218
280
+ COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccccc2)c3ccccc3,-2.5057494941823304
281
+ NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O,-2.6228297755695844
282
+ Oc1ccc(CCNCCCNS(=O)(=O)CCOCc2cccc3ccccc23)c4sc(O)nc14,-0.4233930609375927
283
+ COc1ccc2N=NC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-2.380306335553129
284
+ COc1ccc(cc1)C(=O)N2CCCC2=O,-1.0589717313255445
285
+ C(CCNc1cc(nc2ccccc12)c3ccccc3)CNc4cc(nc5ccccc45)c6ccccc6,1.2157308784839678
286
+ COCCNCc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,-0.28122414782449806
287
+ COc1ccc2nc(C)cc(N3CC(CNC(=O)C4CC4)OC3=O)c2c1,-0.5404733423248469
288
+ CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccccc4,-0.021974953324149345
289
+ CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4c(F)cccc4F,1.7593178992105054
290
+ Clc1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1C(=O)NCC45CC6CC(CC(C6)C4)C5,-0.6241021147443143
291
+ CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.4212575404990279
292
+ Clc1ccccc1CNC[C@@H]2CC[C@@H](CNCc3ccccc3Cl)CC2,0.4547090494668149
293
+ Nc1nc2OC(COc3ccccc3)Cc2c(N)c1C#N,-0.09724084850166986
294
+ COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN5CCC(CO)CC5,0.5801522080960159
295
+ CC(=O)Nc1ccc2ccn(c3cc(NCCCCO)n4ncc(C#N)c4n3)c2c1,0.320903013595667
296
+ CCN(C1CCN(CCC(N2CCC(CC2)C(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-1.084060363051385
297
+ OB1N(C(=Nc2ccccc12)S)c3cccnc3,-2.355217703827289
298
+ Clc1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)c1,0.4547090494668149
299
+ CC(C)(C)OC(=O)N1CCC(CC1)OCc2onc(n2)c3ccncc3,0.6721438577574299
300
+ CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)C2CCCC2)c3ccccc3,-1.2596807851322664
301
+ O=C(N1CCCC1)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,0.46307192670876146
302
+ CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C23CCC3)c4ccc(C#N)c(c4)C(F)(F)F,0.9230301750158318
303
+ OC(=O)c1cc(ccc1O)c2ccc(F)cc2F,-1.3433095575517338
304
+ CC(N)(COP(=O)(O)O)C(=O)O,0.253999995660093
305
+ CC(C)NC(=O)c1ccc(C)c(c1)N2C=Nc3ccc(cc3C2=O)N4CCN(C)CC4,-0.5321104650829002
306
+ O=C1C=C(Oc2c1cccc2c3cccc4c5CCCCc5sc34)N6CCOCC6,1.5920603543715706
307
+ CCC(C)(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-0.6910051326798882
308
+ C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,-0.2728612705825513
309
+ CC#Cc1ccnc(c1)c2cc(ccc2O)C3(N=C(C)C(=N3)N)C4CC4,1.1739164922742342
310
+ CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)c3cccc(NC(=O)C)c3)C(=O)C(F)(F)F,0.195459854966466
311
+ O=C(Nc1nccs1)[C@H](CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4,0.29581438186982656
312
+ COc1ccc(cc1OC)C2=COc3cc(O)cc(O)c3C2=O,0.504886312918495
313
+ O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O,0.9063044205319383
314
+ C[C@H]1[C@@H]2CN(CCN3CCOCC3)CC[C@H]2Cc4[nH]c5ccc(cc5c14)C(F)(F)F,0.5634264536121224
315
+ C=CCCCCCCCCC(=O)N[C@H]1CCC(=O)NC1=O,0.3710802770473474
316
+ OC[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4,1.299359650903435
317
+ C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cn3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,0.6721438577574299
318
+ CCn1c(nc2c(ncc(OCC3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N,-1.334946680309787
319
+ Clc1ccc(N2CCN(CC2)C(=O)COCc3ccccn3)c(Cl)c1,1.0651990881289266
320
+ NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccsc3,-0.9502543271802371
321
+ O[C@@H](CNCCc1cccc(CN2CCC(CC2)c3ccccc3)c1)c4ccc(O)c5NC(=O)Sc45,-0.17250674367919056
322
+ O=C1N2CCS(=O)(=O)C2=Nc3ccccc13,-1.167689135470852
323
+ N#Cc1nc(nc(n1)N2CCOCC2)N3CCOCC3,-0.5739248512926339
324
+ CCCSc1nc(NC[C@@H]2CC[C@H](CC2)C(=O)O)ccc1C(=O)NC3CCCCC3,0.345991645321507
325
+ CCN1CCN(CC1)C(=O)c2cc3cc(Cl)ccc3[nH]2,0.7892241391446843
326
+ Cc1cc(n[nH]1)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,1.0150218246772462
327
+ OC(=O)COc1ccc(cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3)C(F)(F)F,-1.5022042251487218
328
+ COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(C)CC4,0.1369197142728386
329
+ CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2,1.0651990881289266
330
+ CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4,1.0233847019191928
331
+ O=C(N[C@@H]1CN2CCC1CC2)c3ccc(s3)c4ccccc4,-0.35649004300201875
332
+ O=C(Nc1ccccc1)c2oc3ccccc3c2,1.0401104564030863
333
+ CC1(C)Cc2c(c3ccccc3)c(c(CC(=O)O)n2C1)c4ccc(Cl)cc4,0.7306839984510569
334
+ CN(C)CCNc1cc(nc2cc(nn12)c3ccc(F)cc3)c4ccccc4,1.9265754440494403
335
+ C[C@H](CO)Nc1nc(SCc2occc2)nc3NC(=O)Sc13,0.01147655564363763
336
+ Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4cn[nH]c4,-0.5739248512926339
337
+ COc1ccc(CNC(=O)Nc2ncc(s2)[N+](=O)[O-])cc1,0.5885150853379624
338
+ CNc1nc2ccccc2n1Cc3sc4N(CC(C)C)C(=O)N(C)C(=O)c4c3C(=O)N5CC[C@@H](O)C5,-0.49029607887316645
339
+ CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)CCc4c3,0.1369197142728386
340
+ CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(oc6C)C#N)c3C1=O,1.7258663902427185
341
+ CS(=O)(=O)c1ccc(cc1Cl)[C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3,-0.6742793781959948
342
+ CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCNCC3,-2.564289634875957
343
+ CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3,1.0484733336450331
344
+ CC1CC(=O)Nc2ccccc2N1,-1.3683981892775738
345
+ NS(=O)(=O)NC(=O)CCCc1c([nH]c2ccc(cc12)C#N)c3ccc(F)cc3,-0.20595825264697754
346
+ CCCC(C)(COC(=O)N)COC(=O)NC(C)C,-0.15578098919529726
347
+ Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,0.16200834599867903
348
+ C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5ccccn5)c3)c12)C(=O)N6CCOCC6,0.5216120674023884
349
+ CC1CCCCC1NC(=O)c2cnn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4,-0.7160937644057284
350
+ Clc1cccc(NNC(=O)c2cccnc2Cl)c1,-0.2728612705825513
351
+ CN(C)c1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-0.38157867472785895
352
+ CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,0.9146672977738852
353
+ C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3,0.345991645321507
354
+ CC(C)NC(=O)c1cnc(N2CCC(CC2)N3C(=O)OCc4ccccc34)c(Cl)c1,1.1488278605483937
355
+ COc1cc(ccc1Nc2ncc(OC)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,0.8394014025963648
356
+ CNC1=Nc2ncccc2C(=NC1c3cccs3)c4cc[nH]c4,-0.38994155196980573
357
+ CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,0.1369197142728386
358
+ CCOc1ccc(cc1)c2cnc3CCCCCn23,0.6805067349993764
359
+ Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F,0.4212575404990279
360
+ OC(=O)c1ccccc1CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,0.23727424117619952
361
+ NC(=O)c1ccc(Oc2cccc3cccnc23)c(c1)[N+](=O)[O-],-0.4150301836956459
362
+ CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1,0.7557726301768973
363
+ Cn1ccc2c(cccc12)c3nc(CS(=O)(=O)C)cc(n3)N4CCOCC4,-0.1641438664372438
364
+ CCN(C(=O)Nc1ccccc1)c2ccccc2,0.7557726301768973
365
+ Clc1ccc2[nH]c(cc2c1)C(=O)N3CCNCC3,-0.45684456990537964
366
+ Cc1ccc(NC(=N)N)cc1C,-2.957344865247454
367
+ CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3ccc(cc3)C(=O)O)C(=O)C(F)(F)F,-1.5440186113584553
368
+ Cc1ccc(cc1NC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)N5CC6CNCC(C5)O6,-0.06378933953388288
369
+ Cc1nc(C)c(s1)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N,-0.1641438664372438
370
+ OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncncc24,-1.0673346085674915
371
+ C(N1CCN(CC1)c2nc3ccccc3s2)c4nnnn4Cc5cccs5,1.2157308784839678
372
+ Cc1cnc(NS(=O)(=O)c2ccccc2)c(C)n1,-1.861807946552431
373
+ C[C@H](Nc1nc(NC[C@@H](O)CO)c(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4,0.9982960701933526
374
+ CCOc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.7557726301768973
375
+ COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N4CCOCC4)c2F)n[nH]1,0.3710802770473474
376
+ COc1ccc2C(=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1)C,-0.39830442921175246
377
+ C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1,1.1739164922742342
378
+ CN(C1CCN(Cc2ccc(nc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,-0.3314014112761785
379
+ CC(C)[C@@H]1N=C(c2ccccc2)c3ccccc3NC1=O,0.7139582439671633
380
+ CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(C(=O)N)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O,-0.19759537540503078
381
+ Cc1ccnc2nc(nn12)C(=O)Nc3nccs3,-1.5774701203262422
382
+ CC(=O)NCc1ccc(CN2CCN(CC2)c3ccc(F)cc3F)cc1,0.253999995660093
383
+ CCCc1c(O)c(ccc1OCc2ccc(cc2OC)c3nn[nH]n3)C(=O)C,0.504886312918495
384
+ FC(F)(F)c1cccc(c1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,0.7724983846607908
385
+ CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2cccc3ccccc23,0.7724983846607908
386
+ CN1C(=O)N(Cc2ccc(cc2)C(=O)O)C(=O)c3cc(ccc13)C#CCc4ccccc4,0.253999995660093
387
+ OC(=O)[C@H](Cc1ccc(cc1)N2CCN(CC2)c3ccccc3)NC(=O)c4c(Cl)cccc4Cl,-1.7698162968910172
388
+ COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1,0.33762876807956044
389
+ COc1ccc(OC)c(CNc2n[nH]c3ccnc(Oc4ccccc4)c23)c1,1.7175035130007719
390
+ CN(C)C(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1,-0.5571990968087404
391
+ CS(=O)(=O)c1ccccc1C(=O)NCC(O)CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2,-0.824811168551036
392
+ OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(Cl)c3)[N+](=O)[O-],-0.33976428851812523
393
+ CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cc(F)cc(F)c2)N)C(=O)C(F)(F)F,-0.6826422554379415
394
+ Cc1oc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,-0.9753429589060773
395
+ COc1cc(Nc2cc(Nc3c(Cl)ccc4OCOc34)ncn2)cc(OC)c1OC,0.7306839984510569
396
+ Oc1ccc2[nH]c(CN3CCC(Cc4ccc(F)cc4)CC3)nc2c1,1.3411740371131686
397
+ COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(C)c3)c2cc1OC,1.1739164922742342
398
+ CS(=O)(=O)c1ccc(cc1Cl)[C@@H](CC2CCCC2)C(=O)Nc3cnc(cn3)[C@H](O)CO,0.320903013595667
399
+ CC1=NC(C)(N=C1N)c2cccc(c2)c3cccnc3,-0.4150301836956459
400
+ CCCN1CCC(CC1)Oc2nccc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)n2,0.33762876807956044
401
+ Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@H](COc5ccon5)OC4=O,-0.7997225368251958
402
+ Oc1ccc(cc1)C2=Cc3ccc(O)cc3OC2=O,0.5885150853379624
403
+ CC1(C)CCC(CC1)NC(=O)[C@@H](N)CCC(=O)O,-2.062517000359153
404
+ CC(=O)Nc1ccccn1,-1.4185754527292542
405
+ Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)C34CCC(CC3)(CC4)C(=O)O,-0.7495452733735153
406
+ CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccccn3)C(=O)C(F)(F)F,-0.038700707808042835
407
+ CNC(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1,-0.17250674367919056
408
+ O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)O,-1.075697485809438
409
+ Brc1oc(cc1)c2nc3cc(NS(=O)(=O)c4ccccc4)ccc3[nH]2,1.8262209171460795
410
+ Nc1ccccc1NC(=O)c2ccc(cc2)c3ncccc3C#N,-0.5153847105990067
411
+ O=C(CS(=O)(=O)c1ccccc1)c2ccccc2,-0.28122414782449806
412
+ CC(C)N1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O,1.5251573364359967
413
+ COc1ccc2cc(CCC(=O)C)ccc2c1,0.7223211212091103
414
+ NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)cc4,-0.15578098919529726
415
+ Cn1cc(CN2CCc3cc4nc(N)sc4cc3CC2)cn1,-0.9502543271802371
416
+ CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1,-1.8785337010363248
417
+ NC(=O)c1cncc(c1)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3,-1.652736015503763
418
+ CCCSc1ncccc1C(=O)N(C)[C@@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3,0.24563711841814648
419
+ COc1cccc(OC)c1c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2,-2.062517000359153
420
+ CS(=O)(=O)Cc1cc(nc(n1)c2cccc(CO)c2)N3CCOCC3,-1.0004315906319174
421
+ Clc1cccc(CN2C=CN3C(=O)C=C(N=C23)N4CCOCC4)c1Cl,0.9230301750158318
lipo/lipo_train.csv ADDED
The diff for this file is too large to render. See raw diff
 
lipo/lipo_valid.csv ADDED
@@ -0,0 +1,421 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ smiles,y
2
+ CC(=O)N1CCN(CC(O)COc2ccc(Br)cc2)CC1,-0.4986589561151132
3
+ C[S+]([O-])CCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.8143127708705243
4
+ COC(=O)CCCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,0.6386923487896429
5
+ Clc1cccc2cn[nH]c12,0.11183108254699856
6
+ O[C@@H](CNCCCSCCNCCc1cccc(Cl)c1Cl)c2ccc(O)c3NC(=O)Sc23,-0.38157867472785895
7
+ Cc1cc(C)cc(c1)c2oc(SCC(=O)N3CCN(CC3)C(=O)c4occc4)nn2,0.6721438577574299
8
+ NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],-1.1593262582289054
9
+ NC1(CCC1)c2ccc(cc2)c3ncc4ccncc4c3c5ccccc5,0.0031136784016910723
10
+ Cc1cc(COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C)ccn1,1.2575452646937015
11
+ Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(CC4)C(=O)c5occc5)n3c2c1,0.08674245082115814
12
+ CC(C)COc1cc(OC(C)C)cc(c1)C(=O)Nc2ccc(cn2)C(=O)O,-0.4986589561151132
13
+ Cc1oc(cc1C(=O)O)c2ccc(Cl)cc2,-0.4401188154214862
14
+ CC(C)NCCCOc1ccc(NC(=O)C)cc1CC=C,-1.8450821920685376
15
+ CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F,0.1703712232406256
16
+ Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F,0.7306839984510569
17
+ C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Cc13,0.9732074384675122
18
+ CCC(CC)NC(=O)c1cnn(C)c1NS(=O)(=O)c2ccc(C)cc2,-1.5356557341165087
19
+ c1ccc2c(c1)nnn2c3ccncc3,-0.4233930609375927
20
+ NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc4ccccc4)c1,-0.1641438664372438
21
+ CCCCCC\N=C\1/C=CN(Cc2ccccc2)c3cc(Cl)ccc13,-1.017157345115811
22
+ CC(=O)Nc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.7055953667252168
23
+ C=CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Nc4ccccc4,1.1739164922742342
24
+ Clc1ccccc1N2CCN(CC2)C(=O)NC3CCCCC3,1.3244482826292752
25
+ CCC[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-1.334946680309787
26
+ Cc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4,-1.167689135470852
27
+ NC(=O)c1sc(cc1NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c3ccsc3,0.16200834599867903
28
+ CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O,0.08674245082115814
29
+ FC(F)(F)Oc1ccc(CNC(=O)C2N(CC3CC(F)(F)C3)C(=O)c4ccccc24)cc1,1.4248028095326362
30
+ C[C@H](Nc1ncc(C)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,-0.3732157974859122
31
+ Cn1c(ccc1c2ccc3NC(=O)OC(C)(C)c3c2)C#N,0.5467006991282288
32
+ CC\C(=C(/c1ccccc1)\c2ccc(\C=C\C(=O)O)cc2)\c3ccccc3,1.4164399322906895
33
+ CC[C@H]1[C@@H](Cc2cncn2C)COC1=O,-2.1461457727786204
34
+ CCN(C)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccccc4NC(=O)C,0.49652343567654844
35
+ COC(=O)c1ccc(cc1)C(C)N2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3,-0.7495452733735153
36
+ NC1(CCC1)c2ccc(cc2)c3ncc4ccccc4c3c5ccccc5,1.1739164922742342
37
+ CC(Nc1ncnc2ccccc12)c3ccccc3,1.0066589474352992
38
+ COc1cc(CNc2nc3ccccc3[nH]2)cc(OC)c1OC,0.1369197142728386
39
+ NC12CCC(CC1)(CC2)c3ccccc3,-1.5941958748101357
40
+ CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccc[n+]([O-])c3)C(=O)C(F)(F)F,-0.5990134830184741
41
+ COc1ccc(OC)c(c1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4,1.0651990881289266
42
+ CCn1c2ccccc2c3cc(NC(=O)C(C)C)ccc13,1.6756891267910383
43
+ COc1ccc(cc1)c2nc3CCCn3c2Br,0.9230301750158318
44
+ CCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c2ccc(Cl)cc2,1.0066589474352992
45
+ CC(C)Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3)C(F)(F)F)S(=O)(=O)C,0.9481188067416723
46
+ CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cscn5)ccc4C,-0.11396660298556334
47
+ OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24,-0.7579081506154621
48
+ CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc3cncn3C)c4ccccc4,0.2623628729020396
49
+ Oc1cccc2ccc(nc12)C#N,-0.3230385340342318
50
+ OC(=O)COc1ccc(Cl)cc1C2CCCCC2,-1.0589717313255445
51
+ Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4nccn4C,0.5299749446443354
52
+ OC(=O)c1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,0.5299749446443354
53
+ CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13,1.9265754440494403
54
+ CN1CCN(CC1)c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c5ccccc5)C(=O)O)cc3)c(C)s2,0.320903013595667
55
+ NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3cc(F)cc(F)c3,-0.013612076082202416
56
+ CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O,0.9230301750158318
57
+ C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(n4)C(F)F,0.5467006991282288
58
+ Cc1ccc(cc1)S(=O)(=O)N2N=Cc3ccccc3B2O,-1.7949049286168577
59
+ C[C@H]1COCCN1c2cc(CS(=O)(=O)C)nc(n2)c3ccc4[nH]ccc4c3,0.1536454687567321
60
+ C[C@@H](NC(=O)C)c1ccc(Nc2ncc3cc(cc(C)c3n2)c4ccncc4)cc1,1.0568362108869798
61
+ Nc1c(nnc2c(c(F)ccc12)c3ncccn3)C(=O)NC4CC4,-0.50702183335706
62
+ Nc1n[nH]c2c(Cl)cccc12,-0.4150301836956459
63
+ CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,-1.3098580485839468
64
+ CN(C)S(=O)(=O)c1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1,1.0902877198547667
65
+ CN(C)C(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2cc(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCCC5=O,0.27072575014398653
66
+ CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,-1.7530905424071237
67
+ CCC(C)Nc1nc(nc(N2CCOCC2)c1N)C#N,0.504886312918495
68
+ N#Cc1ccc(Nc2nccc(NC3CC3)n2)cc1,0.6805067349993764
69
+ CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccc(F)cc3F)ncn2)cc1,-0.5990134830184741
70
+ CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(c1)C(=O)N,0.07001669633726465
71
+ CC(=O)NCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.1703712232406256
72
+ COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,0.06165381909531809
73
+ CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@H](CC(=O)O)C3,-0.013612076082202416
74
+ CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,-0.4233930609375927
75
+ CCCNC(=O)c1nnc2c(c(F)ccc2c1N)c3ccc(OC)cc3OC,1.1070134743386602
76
+ CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCOCC4)ncc2F,0.6805067349993764
77
+ CCOC(=O)c1cnc2c(N)cccc2c1O,-1.084060363051385
78
+ CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC,-0.7662710278574089
79
+ CC(C)CNc1nc(nc(N2CCN(CC2)C(=O)C)c1N)C#N,0.1703712232406256
80
+ CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C,-2.288314685891715
81
+ CCN1C(=O)C2=C(OC(=CC2=O)O)c3ccccc13,-0.8917141864866099
82
+ O=C1C=COc2ccccc12,-0.6659165009540481
83
+ Nc1nnc(CCSCCc2nnc(N)s2)s1,-1.9203480872460585
84
+ CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)ncc2F,-0.005249198840255857
85
+ Cn1cc(cc1c2c3C(=O)N(CC#CCn4cncn4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67)C#N,1.0317475791611397
86
+ CCCSc1nc(N[C@@H]2CC[C@H](CC2)C(=O)O)ccc1C(=O)NC3CCCCC3,-0.14741811195335033
87
+ CN1CCOc2cc(COC3CCCCC3)cnc12,0.7557726301768973
88
+ Oc1ccc(cc1)[N+](=O)[O-],-0.5822877285345807
89
+ CCCNC(=O)c1nnc2c(c(F)ccc2c1N)c3ncccn3,-0.10560372574361679
90
+ CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12,-2.4722979852145435
91
+ Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C,-0.4401188154214862
92
+ CC(C)(c1cc(nc(n1)c2cccc3[nH]ccc23)N4CCOCC4)S(=O)(=O)C,0.379443154289294
93
+ CCOC(=O)c1ccc(OCC2CCN(C2)c3ccc(C)nn3)cc1,1.0401104564030863
94
+ O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCN(CC2)c3ccc(cc3)C#N,-0.33976428851812523
95
+ CCCNC(=O)c1nnc2c(cccc2c1N)c3cnc(OC)nc3OC,0.8895786660480448
96
+ CS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.3627173998054005
97
+ CN(c1ccccc1)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,1.0651990881289266
98
+ Clc1ccc(CN2CC3CNCC(C2)O3)cc1C(=O)NCC45CC6CC(CC(C6)C4)C5,-0.5404733423248469
99
+ Oc1cc(nc2ccccc12)c3ccccc3,0.28745150462788
100
+ CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1,0.253999995660093
101
+ CC(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc4c(N)ncnc14,0.8059498936285777
102
+ Nc1nc(ns1)c2ccccc2,0.0031136784016910723
103
+ CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2,-2.129420018294727
104
+ CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCOCC4)n1)c5cc(CO)ccc5C,0.9230301750158318
105
+ COCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,0.12019395978894512
106
+ Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4c(F)cccc34)CC2,0.6721438577574299
107
+ CCc1nc2cc(O)ccc2c(Oc3ccc(\C=C\C(=O)O)cc3)c1c4ccccc4,0.6721438577574299
108
+ Nc1nccc2ccccc12,-0.5822877285345807
109
+ CCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,-0.23104688437281776
110
+ CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2)C(F)(F)F,0.7306839984510569
111
+ Brc1ccc(OC(=O)N2CCN3CCC2CC3)cc1,-0.5153847105990067
112
+ COC(=O)C1C(CC2CCC1N2C)OC(=O)c3ccccc3,-0.9502543271802371
113
+ CC(O)C(C)OC(=O)[C@@H]1CC2C(Cc3cn(C(C)C)c4cccc2c34)N(C)C1,0.504886312918495
114
+ O=C(Nc1cccc(NC(=O)c2ccccc2)n1)c3ccccc3,1.5251573364359967
115
+ NCC[C@@H](Oc1cc(Cl)ccc1C#N)c2ccccc2,-1.2011406444386392
116
+ COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1,-0.030337830566095902
117
+ CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NC3CCN(CC3)c4ccc(cn4)C(F)(F)F)C(=O)C2,1.3746255460809556
118
+ NC(=O)C1CCCCC1,-1.084060363051385
119
+ COc1cc(ccc1Cn2ccc3ccc(cc23)C(=O)NCC4CCCC4)C(=O)NS(=O)(=O)c5ccccc5,-0.22268400713087103
120
+ NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1,-0.91680281821245
121
+ CNC1=Nc2ncccc2C(=NC1c3cccs3)c4cccs4,0.3627173998054005
122
+ CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccc(F)cc3)c4ccccc4,1.274271019177595
123
+ CNC(=O)c1cccc(c1c2ccc(CC(C)C)cc2)S(=O)(=O)Nc3ncc(C)nc3OC,-0.43175593817953944
124
+ NC(Cc1c[nH]c2ccccc12)C(=O)O,-2.8151759521343593
125
+ CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCC(F)(F)F)C(=O)C(F)(F)F,0.14528259151478554
126
+ C[C@H](Nc1cnc(C)c(Nc2cc(C)[nH]n2)n1)c3ccc(F)cn3,-0.38994155196980573
127
+ CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(O)cc2)C1)C(C)(C)C,-1.1927777671966924
128
+ CC(=O)Nc1cc(CN2C(=O)N(C(=O)C2(C)C)c3ccc(SC(F)(F)F)cc3)ccn1,0.6136037170638028
129
+ CN1C[C@@H](c2ccccc2)c3cccc(N)c3C1,-0.07215221677582981
130
+ COc1ccnc(c1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,0.02820231012753112
131
+ COCCNc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1,-0.013612076082202416
132
+ Fc1cc2N=CNC(=O)c2cc1F,-0.5822877285345807
133
+ CC1=CN([C@H]2CCCN(C2)[C@H](CC3CCOCC3)c4ccc(C(=O)O)c(Oc5cccc(Cl)c5)c4)C(=O)NC1=O,-2.0457912458752596
134
+ Cc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1,1.1739164922742342
135
+ C(Nc1ncnc2ccccc12)c3ccccc3,0.8477642798383113
136
+ CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,-1.176052012712799
137
+ C[C@H](NC(=O)c1c(C)nn(CC(F)(F)F)c1NS(=O)(=O)c2ccc(C)cc2)C(C)(C)C,-1.0589717313255445
138
+ CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1,1.8596724261138664
139
+ Cc1cc(N)c2cc(NC(=O)CC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,-0.7077308871637816
140
+ O=C(NCc1occc1)c2ccc3[nH]c(COc4ccc(cc4)C56CC7CC(CC(C7)C5)C6)nc3c2,1.5084315819521035
141
+ OC[C@H]1CCCN1CCCOc2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5F)[nH]n4)ncnc3c2,-0.11396660298556334
142
+ CN(C)c1nc(N[C@@H]2CC[C@@H](CC2)NC(=O)c3ccc(F)c(F)c3)nc4ccccc14,0.7808612619027373
143
+ Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2,0.33762876807956044
144
+ CN(C)CCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,-0.8666255547607697
145
+ CC(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(OC6CN(C6)C7CCS(=O)(=O)CC7)n(C)c5n3,0.5885150853379624
146
+ CC(C(=O)O)c1ccc2oc(nc2c1)c3ccc(Cl)cc3,-0.7495452733735153
147
+ COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)c4occc4)c(OC)c1,0.7474097529349504
148
+ C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cc(n1)N3CCOCC3)c4ncc(F)cn4,-0.23940976161476452
149
+ Cc1ccc2c(c(C)n(CC(=O)O)c2c1)c3ccnc4cc(Cl)ccc34,0.17873410048257252
150
+ O=C(CC12CC3CC(CC(C3)C1)C2)Nc4cccc5ncccc45,1.3662626688390092
151
+ CCN1CCN(Cc2cnc(c3ccc(cc3)C(=O)Nc4ccccc4N)c(c2)C#N)CC1,-0.8833513092446632
152
+ OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O,-0.13905523471140377
153
+ O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4cccc(OCc5ccccn5)c4)nn3,0.7557726301768973
154
+ CC(CCc1cccc(OCc2ccc3ccccc3n2)c1)CC(=O)O,0.1703712232406256
155
+ Cc1ccc(CN2C(=O)CCSc3ccc(Cl)cc23)cc1,1.2575452646937015
156
+ Cc1ccc(s1)C(NC(=O)c2ccccc2O)C(=O)Nc3c(C)cccc3C,1.550245968161837
157
+ NC(=N)Nc1ccc(Cl)c(Cl)c1,-2.0959685093269402
158
+ CS(=O)(=O)N1CCOc2cc(COc3ccccc3)cnc12,0.1703712232406256
159
+ NC(=O)Nc1sc(cc1C(=O)N2CCOCC2)c3ccccc3,0.03656518736947805
160
+ COc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,0.08674245082115814
161
+ CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)N=C(N)Nc12,-2.923893356279667
162
+ O[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4ccc5OCC(=O)Nc5n4,-1.744727665165177
163
+ Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1Cl,1.1488278605483937
164
+ Nc1ccc(cc1)c2nc3ccc(O)cc3s2,0.8394014025963648
165
+ OC(=O)c1ccccc1c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,-2.12105714105278
166
+ O[C@@H](CNCCSCCCNCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,-1.7363647879232302
167
+ CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2,-0.4233930609375927
168
+ CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,-1.552381488600402
169
+ Clc1ccc(cc1)C(=O)Cc2ccccn2,0.6386923487896429
170
+ CCOc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1,0.29581438186982656
171
+ COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,-2.522475248666223
172
+ CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1,-1.493841347906775
173
+ N(c1cccnc1)c2ncnc3ccccc23,-0.5237475878409534
174
+ Cc1nc(cs1)C(=O)N2CCCC3(CCN(Cc4ccccc4)CC3)C2,-1.6360102610198695
175
+ CN1N(C(=O)C=C1C)c2ccccc2,-1.744727665165177
176
+ CN(c1ccnc(Nc2cc(cc(c2)S(=O)(=O)C)N3CCOCC3)n1)c4cc(CO)ccc4C,0.5885150853379624
177
+ Cn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c4ccccc14,0.6637809805154833
178
+ C[C@H](C(=O)O)c1cccc(c1)C(=O)c2ccccc2,-1.8868965782782716
179
+ CC(C)Oc1cc(OCCCN2CCCC2)cc3ncnc(Nc4c(Cl)ccc5OCOc45)c13,0.7557726301768973
180
+ C[C@@H]1CN(C[C@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O,-1.962162473455792
181
+ CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ocnc34)n2)c1,0.5885150853379624
182
+ CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3cccc(c3)C(=O)O)C(=O)C(F)(F)F,-1.2680436623742128
183
+ CCCC(=O)NCc1cncc(c1)c2ccc(F)cc2OC,0.5885150853379624
184
+ Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(C)n1,0.6386923487896429
185
+ CS(=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl,0.38780603153124094
186
+ N[C@@H](Cc1cccs1)C(=O)N[C@]2(C[C@H]2c3ccccc3)C#N,-0.5822877285345807
187
+ C[C@H](c1c[nH]cn1)c2cccc(C)c2C,0.49652343567654844
188
+ Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3,1.3662626688390092
189
+ CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,0.253999995660093
190
+ COc1nc(Br)cnc1NS(=O)(=O)c2ccc(Cl)s2,-1.0087944678738643
191
+ COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccn3)c2,0.8394014025963648
192
+ CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(cc2)[N+](=O)[O-])C1)C(C)(C)C,-0.5488362195667936
193
+ COc1cc(OC2CCN(C)CC2)c3c(Nc4cccc5OCCOc45)ncnc3c1,0.05329094185337117
194
+ C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cnc1C#N)c3ncc(F)cn3,-0.19759537540503078
195
+ CNc1c(Br)cnc2[nH]c(nc12)c3cccc(N)c3,0.6386923487896429
196
+ CC(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-1.5272928568745618
197
+ OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,0.3961689087731875
198
+ Fc1ccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)cc1F,0.5885150853379624
199
+ CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)N)C(=O)C(F)(F)F,-0.9586172044221838
200
+ Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(F)c(F)c4,-1.2095035216805858
201
+ C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13,0.5550635763701754
202
+ Cc1ncc(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3,-1.0004315906319174
203
+ CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13,0.9815703157094592
204
+ C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1,0.8979415432899918
205
+ CCCc1cc(Nc2nc(NCc3onc(C)c3)ncc2Br)n[nH]1,1.199005124000074
206
+ CCNC(=O)c1ccc(C)c(c1)N2C=Nc3ccc(cc3C2=O)N4CCN(C)CC4,-0.6073763602604209
207
+ C1CN(CCO1)c2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)cc(c2)N6CCOCC6,0.7139582439671633
208
+ CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3Cc4ccccc4C3,0.9230301750158318
209
+ Cc1cc(CN2CCC2)cnc1c3ccc(cc3)C(=O)Nc4ccccc4N,-0.8498998002768763
210
+ COc1cc2c(Nc3ncc(NC(=O)c4ccccc4)cn3)ncnc2cc1OCCCN5CCOCC5,0.10346820530505163
211
+ O=C1C=C(Nc2ccccc12)c3occc3,0.01147655564363763
212
+ Clc1ccc(cc1Cl)C2=CSC3=NCCN23,-0.5488362195667936
213
+ C[C@H](NC(=O)c1c(C)nn(C2CCS(=O)(=O)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,-1.6276473837779226
214
+ OC(=O)[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)NC(=O)c3c(Cl)cccc3Cl,-2.0207026141494193
215
+ CCCSc1ncccc1C(=O)N[C@@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3,0.06165381909531809
216
+ C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3NC(=O)Sc13,0.6721438577574299
217
+ O[C@@H]1CCN(C1)c2ccc3c(NC(=O)CNc4cccc(c4)C#N)c(Cl)ccc3n2,0.16200834599867903
218
+ COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6CN(CCO)CC(C5)O6,0.253999995660093
219
+ C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccccc4,0.12855683703089205
220
+ CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)nc1,1.3077225281453817
221
+ Nc1n[nH]c(N)c1Cc2ccc3OCOc3c2,-1.4436640844550945
222
+ C[C@]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3,-1.167689135470852
223
+ CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13,0.16200834599867903
224
+ CCCC(=O)Nc1ccc2c3ccccc3C(=O)C(=O)c2c1,0.5132491901604419
225
+ CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)C,1.357899791597062
226
+ OC(=O)c1cc2ccccc2n1Cc3ccccc3,-1.1844148899547458
227
+ CC(C)n1c(C)ncc1c2ccnc(Nc3ccccc3)n2,1.1571907377903405
228
+ CNC1(C)C2CCC(C2)C1(C)C,-2.539201003150117
229
+ COc1cc(OC)c(cc1NC(=O)CSCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23,-2.8235388293763064
230
+ CCN(CC)c1ccc(cc1)c2nn3c(nnc3s2)c4[nH]nc5CCCc45,0.9815703157094592
231
+ COc1cccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2)c1,-1.075697485809438
232
+ CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C,0.195459854966466
233
+ CN(C)C(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.7306839984510569
234
+ CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C(C)(C)C,-0.6157392375023676
235
+ Nc1nc(N)c(c(COCc2ccccc2)n1)c3ccc(NC(=O)C4CC4)cc3,0.22054848669230603
236
+ Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1,-2.3050404403756084
237
+ Oc1ccc(Br)c2ccccc12,1.7593178992105054
238
+ CC(=O)Nc1cnc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,0.41289466325708096
239
+ CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ncoc34)n2)c1,0.253999995660093
240
+ COc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1,-0.6659165009540481
241
+ COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,-0.5822877285345807
242
+ OCCO[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccc(F)c(F)c5)nc(SCCC(F)(F)F)nc23,1.650600495065198
243
+ CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)N)C(=O)C(F)(F)F,-0.38157867472785895
244
+ COc1cccc2c1c(NS(=O)(=O)c3ccc(Cl)s3)nn2Cc4cccc(CNC(=O)[C@@H]5COCCN5)c4,-0.49029607887316645
245
+ CCC(CO)NCCNC(CC)CO,-3.0242478831830275
246
+ Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)c(O)c3,0.2121856094503595
247
+ C[C@H](CO)Nc1nc(SCc2csc(C)n2)nc3nc(N)sc13,-0.38994155196980573
248
+ Clc1ccc2nc(ccc2c1C(=O)NCC34CC5CC(CC(C5)C3)C4)N6CCC[C@@H](C6)NCCc7nnn[nH]7,0.7390468756930038
249
+ Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)C=C3C(F)(F)F)CC2,0.14528259151478554
250
+ C1CC(CCN1)c2ccccc2,-1.3851239437614673
251
+ COc1nccnc1NS(=O)(=O)c2ccc(N)cc2,-2.380306335553129
252
+ COc1ccc2nc(NC(=O)CCc3ccc(OC)c(OC)c3)sc2c1,1.1488278605483937
253
+ NC(=O)c1cnc(c2ccc(cc2)C3(N)CCC3)c(c1)c4ccccc4,-0.7495452733735153
254
+ CC(CN1CCCCC1)C(=O)c2ccc(C)cc2,-0.45684456990537964
255
+ CCc1cccc2c(cn(CC(=O)NCCOC)c12)C#N,-0.20595825264697754
256
+ CN(CCCc1ccccc1)S(=O)(=O)c2cc(C(=O)N3CCc4ccc(cc4C3)S(=O)(=O)NCCc5ccccc5)c(O)c(O)c2O,-1.2095035216805858
257
+ Cc1cccc(NS(=O)(=O)c2ccc(cc2)c3ccc(cc3)C#N)n1,0.18709697772451908
258
+ Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(Cl)cccc34,-0.7746339050993556
259
+ C[C@@H](NCc1ccccc1c2ccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)cc2)c5ccccc5,0.07001669633726465
260
+ Cc1c(Sc2ccc(Cl)cc2)c3c(Cl)cccc3n1CC(=O)O,-0.038700707808042835
261
+ O=C(Nc1cccc2cccnc12)[C@@H]3CC[C@H](CC3)N4C(=O)[C@@H]5[C@@H]6CC[C@@H](C6)[C@@H]5C4=O,1.458254318500423
262
+ OCC(CO)NC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.345991645321507
263
+ OCC(CO)N1C=Cc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2C1=O,0.35435452256345396
264
+ COc1cc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc(OC)c1OC,0.8561271570802582
265
+ NC1(CCC1)c2ccc(cc2)c3nn4cccc4cc3c5ccccc5,0.9230301750158318
266
+ Clc1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(c1)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4,0.6888696122413234
267
+ Nc1nc(nc(N)c1Cc2ccccc2F)c3ccccn3,-0.06378933953388288
268
+ COc1cc(OC2CCNCC2)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45,-0.3314014112761785
269
+ CCOc1cc2nnc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1N4CCN(C)CC4,0.6888696122413234
270
+ CC[S+]([O-])c1ncccc1C2(O)CCN(CC34CC(c5ccccc35)c6ccccc46)CC2,-0.1641438664372438
271
+ COc1ccc2N=CC(=O)N(CCN3CC[C@H](NCc4ccc5OCC(=O)Nc5n4)[C@H](O)C3)c2c1,-1.5105671023906684
272
+ OC1=CC(=O)C2=C(O1)c3ccccc3N(Cc4ccccc4)C2=O,-0.18923249816308405
273
+ COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3ccccc3)c(OC)c1,0.29581438186982656
274
+ Cc1nc2nc(NC(=O)c3ccc(F)cc3)nn2c(O)c1Cc4ccccc4,0.0031136784016910723
275
+ CN([C@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,0.9230301750158318
276
+ Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4,-0.15578098919529726
277
+ O[C@@H](CNCCc1cccc(c1)c2cccc(CNCc3ccccc3)c2)c4ccc(O)c5NC(=O)Sc45,0.10346820530505163
278
+ C[C@H](NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.3961689087731875
279
+ O[C@@H](CNCCSCCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,-1.017157345115811
280
+ Cn1c(nc2ccccc12)c3ccc(O)nc3,-0.8331740457929828
281
+ Clc1ccc(cc1Cl)[C@]23CNC[C@H]2C3,-0.19759537540503078
282
+ CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4cccnc4,0.0031136784016910723
283
+ CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24,0.7390468756930038
284
+ COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)c1,0.7641355074188438
285
+ OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO,1.4833429502262634
286
+ Cc1cc(OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2)ccc1Cl,-0.09724084850166986
287
+ COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c3ccccc23,0.5885150853379624
288
+ Clc1ccc(cc1C(=O)NCCc2ccccc2)N3N=CC(=O)NC3=O,-1.2178663989225327
289
+ COc1cc(cc(OC)c1OC)C(=O)c2cc(Cl)ccc2N,0.9899331929514058
290
+ NC12CC3CC(CC(C3)C1)C2,-2.6562812845373713
291
+ COCCNc1nc(NCc2ccccc2F)c3sccc3n1,1.0066589474352992
292
+ CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4ccccc4)c3)C(=O)NC1=O,-0.5906506057765274
293
+ COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN(C(C)C)C(C)C,1.0902877198547667
294
+ CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cccc6[nH]ncc56,0.8644900343222048
295
+ NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC4CC4)c1,-1.778179174132964
296
+ OC(=O)c1ccc(cc1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4,0.23727424117619952
297
+ OC[C@H](O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.9815703157094592
298
+ CN(C)S(=O)(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-1.7112761561973902
299
+ Cc1cnc(NC(=O)Cc2ccccc2)s1,0.5885150853379624
300
+ Clc1cccc(NC(=O)c2ccccn2)c1,1.0066589474352992
301
+ COc1cc(cc(OC)c1OC)c2nnc(S)n2c3cccc(c3)C(F)(F)F,0.06165381909531809
302
+ Cc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3,1.332811159871222
303
+ CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2)C(F)(F)F,0.4881605584346015
304
+ CCCc1c(cnn1c2ccccc2)C(=O)Nc3cc(C)on3,1.2575452646937015
305
+ CN1CCC(CC1)(c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5)S(=O)(=O)C,-0.24777263885671125
306
+ COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN4CCC[C@@H]4C(=O)N,1.1571907377903405
307
+ CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O,-1.2345921534064261
308
+ CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC,-0.21432112988892427
309
+ CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3oc(C)cc3,0.10346820530505163
310
+ CN(C)c1nc(nc(n1)N(C)C)N(C)C,0.20382273220841257
311
+ CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3,-1.4687527161809348
312
+ Nc1nc2cc3CCN(Cc4ccccc4)CCc3cc2s1,0.38780603153124094
313
+ COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C,1.684052004032985
314
+ CC1(C)N(Cc2ccnc(c2)N3CCOCC3)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4,1.2826338964195416
315
+ ONC(=O)Cc1ccc(OCc2ccccc2)cc1,-0.23104688437281776
316
+ COc1cc(O)ccc1\C=C\2/CCCN=C2c3cccnc3,0.0031136784016910723
317
+ CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C,-2.062517000359153
318
+ CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccc(cc3)C(=O)O)C(=O)C(F)(F)F,-1.1342376265030654
319
+ OC(CN1CCCCC1)(C(=O)c2ccccc2)c3ccccc3,1.0150218246772462
320
+ CNc1ncnc2c(CNc3cc(NC(=O)c4ccc5OCCOc5c4)ccc3C)cccc12,1.5084315819521035
321
+ O=C1N2CCOC2=Nc3ccccc13,-1.334946680309787
322
+ CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN([C@H](Cc3ccccc3)C2)C(=O)C[C@H](N)Cc4ccc(F)c(F)c4)c1,-0.11396660298556334
323
+ Fc1ccc(cc1Cl)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,1.49170582746821
324
+ CCc1[nH]nc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)c1C,0.49652343567654844
325
+ CCCSc1c(cnn1C)C(=O)NC2CCCCC2,0.6637809805154833
326
+ Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1,-0.4819332016312197
327
+ CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccc5cccnc45,1.391351300564849
328
+ C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OCC(F)(F)F,0.6721438577574299
329
+ O=C1COc2ccccc2N1CCN3CCC(CC3)NCc4cc5OCCOc5cn4,-0.9669800816641305
330
+ O[C@@H](CNCCc1ccc(CNCCc2ccccn2)cc1)c3ccc(O)c4NC(=O)Sc34,-2.0457912458752596
331
+ C[C@@H](NC(=O)C1CCNCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,-1.5022042251487218
332
+ Oc1ccc(cc1)C2=CC(=O)c3cc(O)ccc3O2,0.9230301750158318
333
+ CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O,0.09510532806310507
334
+ CN1C(=O)CC(C)(CCc2cccc(c2)c3ccccc3)N=C1N,-0.13905523471140377
335
+ CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)NC)n4ccc(n4)C(F)(F)F,0.01147655564363763
336
+ OC(=O)c1cccc(c1)c2cccc(c2)C#N,-1.585832997568189
337
+ OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\3/CCN(C3=O)c4ccccc4,-0.2895870250664448
338
+ Fc1ccc2c3CN(CCc3[nH]c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.6637809805154833
339
+ CN1C(=N)N(CC(=O)c2ccc(Cl)cc2)c3ccccc13,-0.47357032438927316
340
+ CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3c2cnn3c4ccc(cc4F)S(=O)(=O)C,0.6721438577574299
341
+ CSc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4,-0.8331740457929828
342
+ CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Br)[nH]1,0.7557726301768973
343
+ CC(C)CC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccccn4,-0.30631277955033825
344
+ NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4,0.4881605584346015
345
+ CCC(Oc1ccc(cc1c2ccc(cc2C)S(=O)(=O)CC)C(F)(F)F)C(=O)O,-1.5774701203262422
346
+ Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)c5ccccn5,0.29581438186982656
347
+ COc1cc(O)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23,-2.062517000359153
348
+ CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C5=CC(=O)OC5,-1.301495171342
349
+ CC(C)(C)NC(=O)C(N(Cc1occc1)C(=O)c2ccc([nH]2)c3ccccc3)c4ccncc4,1.617148986097411
350
+ CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1,-2.631192652811531
351
+ CCC(CC)NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,-0.7077308871637816
352
+ COc1ccc(cc1)c2nc(nc(O)c2C#N)N3CCOCC3,-1.6694617699876564
353
+ COc1ccc(cc1OC)N2CCN([C@H](C)C2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,-0.2895870250664448
354
+ CC(=O)Nc1ccc(CNc2[nH]nc3ccnc(Oc4ccccc4)c23)cc1,0.6972324894832699
355
+ COc1cc(Nc2ncnc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC,0.6805067349993764
356
+ Cc1onc(c1)[C@H](O)[C@](C)(OCc2ccc(cc2)c3ccccc3)C(=O)NO,0.5717893308540689
357
+ Nc1ncnc2c1ncn2[C@@H]3O[C@H](CSCCCNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O,-1.084060363051385
358
+ C[C@@H](NC(=O)[C@H]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,-0.038700707808042835
359
+ Clc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,1.550245968161837
360
+ CCc1cccc(CC)c1NC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3C2,0.9313930522577787
361
+ O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCN(CC2)c3ccccc3,-0.3732157974859122
362
+ Cc1ccnc(NCc2ccc(Cl)cc2)c1,1.1739164922742342
363
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364
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371
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+ CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cncs5)ccc4C,-0.07215221677582981
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+ CC(C)(C)NS(=O)(=O)c1cncc(c1)c2ccc3nc(N)nn3c2,-0.6575536237121014
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+ CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5,-0.1641438664372438
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+ Cc1sc2ncnc(SCC(=O)N3CCN(CC3)C(=O)c4occc4)c2c1C,0.4212575404990279
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+ Cc1cccc(NC(=O)NCC(N2CCOCC2)c3cccnc3)c1,-0.1641438664372438
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+ COc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,1.868035303355813
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+ COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(F)ccn34)N5CCN(CC5)C(=O)C,1.2575452646937015
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+ Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1,0.3710802770473474
qm9/qm9.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:3e668f8c34e4bc392a90d417a50a5eed3b64b842a817a633024bdc054c68ccb4
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+ size 29856825
qm9/qm9_small_test.csv ADDED
@@ -0,0 +1,33 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ mol_id,smiles,A,B,C,mu,alpha,homo,lumo,gap,r2,zpve,u0,u298,h298,g298,cv,u0_atom,u298_atom,h298_atom,g298_atom
2
+ gdb_107415,COC12CC1OC(C)C2,3.38681,1.14926,0.98518,1.8591,78.91,-0.2347,0.0895,0.3242,1287.7175,0.181324,-424.206105,-424.197009,-424.196065,-424.239857,34.575,-1974.310858903,-1987.2670372261,-1999.121937254,-1832.60865905
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+ gdb_62043,CC(NCC1CO1)C#N,4.01899,0.69584,0.64544,5.0508,77.38,-0.2472,0.0265,0.2738,1729.2705,0.158172,-419.182189,-419.172406,-419.171461,-419.218137,34.426,-1798.770863734,-1809.5182103771,-1820.186490886,-1671.457445251
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+ gdb_27194,Cc1c2c(c[nH]1)CC=C2,3.22063,1.55482,1.06237,1.8096,88.26,-0.1805,0.0153,0.1958,1119.6711,0.149972,-364.865306,-364.857541,-364.856596,-364.897452,30.378,-1885.546573308,-1896.6729353871,-1906.748219891,-1763.0969770841
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+ gdb_55456,CC(=O)C1CCOCO1,3.30787,1.16396,0.91617,1.5683,71.95,-0.2473,-0.0175,0.2298,1268.7634,0.158792,-460.18513,-460.176364,-460.17542,-460.219962,32.163,-1824.8156247791,-1836.2011480751,-1846.870056093,-1696.9060727461
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+ gdb_121219,OCCC1CCC1C=O,2.42025,0.92007,0.71584,4.2147,79.69,-0.2436,-0.0204,0.2232,1588.27,0.181064,-424.216615,-424.20665,-424.205705,-424.252715,35.434,-1980.9059784931,-1993.3168514951,-2005.171124014,-1840.6771697721
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+ gdb_78760,CC12CC3(O)C1C2C3O,2.98601,1.48664,1.17686,3.019,75.23,-0.2423,0.0668,0.3091,1089.1533,0.157949,-422.97425,-422.965745,-422.964801,-423.006537,33.842,-1829.1623796221,-1840.7123102761,-1851.3812182941,-1699.911840856
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+ gdb_78621,CC1C2C3C(C2=O)C13O,2.57758,1.67603,1.31496,2.6757,71.96,-0.2367,0.0059,0.2426,1000.9167,0.134784,-421.79491,-421.786975,-421.786031,-421.826991,31.068,-1716.9675354761,-1727.0980407721,-1736.58095678,-1600.9586916281
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+ gdb_7246,CC(C)C(=O)CC#C,4.58859,1.07237,0.99567,2.7063,74.36,-0.2444,-0.015,0.2294,1234.8787,0.149748,-347.795044,-347.785312,-347.784368,-347.830221,34.294,-1757.2329054791,-1767.124329846,-1777.200869368,-1639.1790098
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+ gdb_73445,CC12C3CC1OCC23O,2.26248,1.88429,1.56162,1.9458,74.45,-0.2336,0.0635,0.2971,969.8692,0.159623,-422.99558,-422.987618,-422.986674,-423.027423,31.711,-1842.5471465921,-1854.4378146331,-1865.106722651,-1713.0179938301
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+ gdb_59557,CC(C)C1CC2CC1C2,3.06968,1.18147,1.02534,0.0848,92.11,-0.288,0.0864,0.3744,1318.6434,0.231096,-352.357306,-352.348488,-352.347544,-352.39052,35.704,-2341.85731291,-2358.5434047291,-2372.770288777,-2173.587637015
13
+ gdb_46485,N=C1OCC2(CN2)C=C1,4.15833,1.21943,1.04433,3.7116,79.59,-0.2481,-0.0369,0.2111,1140.7752,0.138166,-417.997197,-417.989724,-417.98878,-418.029236,29.201,-1683.0293387201,-1693.449125665,-1702.932041673,-1566.633949328
14
+ gdb_77733,OC1C23CCOC12CO3,2.31948,2.00932,1.61414,1.8819,66.33,-0.2265,0.0404,0.2669,905.33,0.136385,-458.885247,-458.877914,-458.87697,-458.916711,29.105,-1636.9789632461,-1647.486601451,-1656.969517459,-1520.326922673
15
+ gdb_9933,CC1C(O)C1(C)C#N,3.04041,1.51514,1.42484,4.7865,69.57,-0.2718,0.0326,0.3044,975.4018,0.140298,-363.866392,-363.857327,-363.856383,-363.899613,32.482,-1653.4002462671,-1662.821038884,-1672.304582401,-1540.496316951
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+ gdb_58998,CC(C)C1=NC2CC2O1,3.55451,1.18463,1.04373,1.1223,79.36,-0.2374,0.0234,0.2608,1236.009,0.171056,-403.159743,-403.151101,-403.150157,-403.193325,32.927,-1933.289968064,-1945.642482729,-1956.904386752,-1798.1144893201
17
+ gdb_3239,C1CC1CC2CC2,7.76369,1.2696,1.25107,0.0735,71.66,-0.266,0.0981,0.3641,1028.8269,0.172256,-273.758273,-273.750869,-273.749925,-273.790113,27.864,-1774.340055837,-1786.5808739001,-1797.251036936,-1650.2043429301
18
+ gdb_14122,CC(C)C12CC1CC2,3.54149,1.56707,1.33523,0.3355,81.74,-0.2426,0.084,0.3266,1047.3219,0.200103,-313.051614,-313.043004,-313.042059,-313.084457,33.32,-2054.223502544,-2068.3738304941,-2080.821726527,-1908.219100987
19
+ gdb_3888,c1(noc(=O)o1)N,7.58566,2.36214,1.8039,5.1783,41.27,-0.2594,0.0119,0.2712,614.8399,0.055698,-412.528245,-412.522716,-412.521772,-412.557489,19.934,-924.129994264,-928.658726717,-933.398929703,-863.835791999
20
+ gdb_67264,CC12C3OC1C1C3CN21,2.62063,2.30411,1.74907,0.9754,73.33,-0.2278,0.0648,0.2926,854.4933,0.149836,-401.875255,-401.868858,-401.867914,-401.905616,27.017,-1755.113807586,-1767.097974468,-1777.173886481,-1631.288084125
21
+ gdb_28207,Cc1cc2c([nH]1)OCO2,4.90395,1.22969,0.99993,2.0527,73.42,-0.1658,0.041,0.2067,1151.1136,0.125536,-437.887005,-437.87922,-437.878276,-437.919197,29.198,-1626.153805487,-1635.48925688,-1644.3791768831,-1516.5919891051
22
+ gdb_132149,Cc1c[nH]c(nc1=O)F,3.28134,1.36161,0.96798,6.7074,66.75,-0.2447,-0.0284,0.2164,1115.5481,0.101295,-478.041267,-478.033582,-478.032638,-478.073628,28.435,-1477.790597599,-1485.4110668951,-1493.1149948881,-1381.484908842
23
+ gdb_33811,C#CC12CC1(CO2)C#N,2.33843,1.54979,1.14372,2.6376,75.82,-0.2559,-0.0256,0.2302,1064.2142,0.099544,-399.480696,-399.472785,-399.471841,-399.513242,29.628,-1508.2097238831,-1515.6896311631,-1523.393559156,-1412.4970311311
24
+ gdb_50475,O=CC1COC(=O)CO1,4.44504,1.04115,0.86916,2.4313,62.35,-0.2679,-0.0532,0.2147,1235.1214,0.111384,-494.927958,-494.919767,-494.918823,-494.961738,28.699,-1527.4472672961,-1535.638769782,-1543.93569378,-1425.363475667
25
+ gdb_73130,CC12OCC1CC1CC21,2.42699,1.76204,1.5364,1.7666,80.37,-0.2402,0.0761,0.3164,1007.3854,0.184067,-387.078804,-387.071023,-387.070079,-387.110659,31.728,-2031.104188457,-2044.8861686241,-2056.741068652,-1888.467627703
26
+ gdb_89478,CC12COC(O1)C(O)C2,2.64097,1.67162,1.32308,1.1598,69.76,-0.2451,0.0723,0.3174,1022.9823,0.160089,-460.174312,-460.166383,-460.165439,-460.206348,31.465,-1818.0272324171,-1829.9379807461,-1840.6068887641,-1688.36316522
27
+ gdb_1163,CC(O)(C=O)C#C,3.39236,2.26298,1.92411,2.8796,56.49,-0.2561,-0.0403,0.2158,722.6594,0.097041,-344.421383,-344.413132,-344.412188,-344.453615,28.719,-1290.614703043,-1296.991449501,-1304.103636507,-1206.325811636
28
+ gdb_22168,CC1(C=CCC1=NO)C,2.26552,1.48529,1.11928,0.4853,83.47,-0.236,0.0125,0.2485,1176.5616,0.169354,-403.131114,-403.121784,-403.120839,-403.164787,35.74,-1915.3250129031,-1927.2458013761,-1938.50707789,-1780.2066374781
29
+ gdb_22959,CCCC1NCC1=NO,3.41362,0.77388,0.66351,1.0886,84.18,-0.2288,0.0043,0.2332,1732.0722,0.181375,-420.344976,-420.334943,-420.333999,-420.380633,36.33,-1900.578551403,-1912.9461262841,-1924.801026312,-1759.711566029
30
+ gdb_101348,COC(C)C1CC1CO,2.49302,1.01532,0.80577,2.3627,82.84,-0.2492,0.0762,0.3254,1513.4253,0.203663,-425.397181,-425.386298,-425.385353,-425.433872,39.063,-2093.8701486731,-2107.4820739011,-2120.52233843,-1940.641235999
31
+ gdb_128194,CNc1cc(=O)nn[nH]1,3.98566,1.14583,0.89719,9.2167,74.26,-0.221,-0.0493,0.1717,1229.3748,0.112978,-450.11416,-450.105716,-450.104772,-450.147706,30.337,-1459.2163311991,-1467.248446399,-1475.5453703971,-1356.5213458041
32
+ gdb_49797,N=CN1C=CCNC1=O,2.74028,1.57065,1.00459,2.7425,76.49,-0.2205,-0.0025,0.218,1123.4644,0.12731,-434.124961,-434.117073,-434.116128,-434.157936,29.118,-1614.598227252,-1623.868417709,-1632.757710203,-1505.167560251
33
+ gdb_95376,CC1OCC2CCOC12,2.56405,1.7114,1.26791,1.6834,76.53,-0.2413,0.0706,0.3119,1062.7352,0.185104,-424.242533,-424.234517,-424.233573,-424.275346,31.209,-1997.1697567551,-2010.803644798,-2022.658544826,-1854.8783259511
qm9/qm9_small_train.csv ADDED
@@ -0,0 +1,33 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ mol_id,smiles,A,B,C,mu,alpha,homo,lumo,gap,r2,zpve,u0,u298,h298,g298,cv,u0_atom,u298_atom,h298_atom,g298_atom
2
+ gdb_107415,COC12CC1OC(C)C2,3.38681,1.14926,0.98518,1.8591,78.91,-0.2347,0.0895,0.3242,1287.7175,0.181324,-424.206105,-424.197009,-424.196065,-424.239857,34.575,-1974.310858903,-1987.2670372261,-1999.121937254,-1832.60865905
3
+ gdb_62043,CC(NCC1CO1)C#N,4.01899,0.69584,0.64544,5.0508,77.38,-0.2472,0.0265,0.2738,1729.2705,0.158172,-419.182189,-419.172406,-419.171461,-419.218137,34.426,-1798.770863734,-1809.5182103771,-1820.186490886,-1671.457445251
4
+ gdb_27194,Cc1c2c(c[nH]1)CC=C2,3.22063,1.55482,1.06237,1.8096,88.26,-0.1805,0.0153,0.1958,1119.6711,0.149972,-364.865306,-364.857541,-364.856596,-364.897452,30.378,-1885.546573308,-1896.6729353871,-1906.748219891,-1763.0969770841
5
+ gdb_55456,CC(=O)C1CCOCO1,3.30787,1.16396,0.91617,1.5683,71.95,-0.2473,-0.0175,0.2298,1268.7634,0.158792,-460.18513,-460.176364,-460.17542,-460.219962,32.163,-1824.8156247791,-1836.2011480751,-1846.870056093,-1696.9060727461
6
+ gdb_121219,OCCC1CCC1C=O,2.42025,0.92007,0.71584,4.2147,79.69,-0.2436,-0.0204,0.2232,1588.27,0.181064,-424.216615,-424.20665,-424.205705,-424.252715,35.434,-1980.9059784931,-1993.3168514951,-2005.171124014,-1840.6771697721
7
+ gdb_78760,CC12CC3(O)C1C2C3O,2.98601,1.48664,1.17686,3.019,75.23,-0.2423,0.0668,0.3091,1089.1533,0.157949,-422.97425,-422.965745,-422.964801,-423.006537,33.842,-1829.1623796221,-1840.7123102761,-1851.3812182941,-1699.911840856
8
+ gdb_17830,CC(=O)C1C2CCC12,4.1668,1.60622,1.42251,2.5755,72.68,-0.2303,-0.0097,0.2206,947.7857,0.153578,-347.795859,-347.788103,-347.787158,-347.82843,29.074,-1757.744325314,-1768.875707465,-1778.951619478,-1638.055141181
9
+ gdb_78621,CC1C2C3C(C2=O)C13O,2.57758,1.67603,1.31496,2.6757,71.96,-0.2367,0.0059,0.2426,1000.9167,0.134784,-421.79491,-421.786975,-421.786031,-421.826991,31.068,-1716.9675354761,-1727.0980407721,-1736.58095678,-1600.9586916281
10
+ gdb_7246,CC(C)C(=O)CC#C,4.58859,1.07237,0.99567,2.7063,74.36,-0.2444,-0.015,0.2294,1234.8787,0.149748,-347.795044,-347.785312,-347.784368,-347.830221,34.294,-1757.2329054791,-1767.124329846,-1777.200869368,-1639.1790098
11
+ gdb_73445,CC12C3CC1OCC23O,2.26248,1.88429,1.56162,1.9458,74.45,-0.2336,0.0635,0.2971,969.8692,0.159623,-422.99558,-422.987618,-422.986674,-423.027423,31.711,-1842.5471465921,-1854.4378146331,-1865.106722651,-1713.0179938301
12
+ gdb_59557,CC(C)C1CC2CC1C2,3.06968,1.18147,1.02534,0.0848,92.11,-0.288,0.0864,0.3744,1318.6434,0.231096,-352.357306,-352.348488,-352.347544,-352.39052,35.704,-2341.85731291,-2358.5434047291,-2372.770288777,-2173.587637015
13
+ gdb_46485,N=C1OCC2(CN2)C=C1,4.15833,1.21943,1.04433,3.7116,79.59,-0.2481,-0.0369,0.2111,1140.7752,0.138166,-417.997197,-417.989724,-417.98878,-418.029236,29.201,-1683.0293387201,-1693.449125665,-1702.932041673,-1566.633949328
14
+ gdb_77733,OC1C23CCOC12CO3,2.31948,2.00932,1.61414,1.8819,66.33,-0.2265,0.0404,0.2669,905.33,0.136385,-458.885247,-458.877914,-458.87697,-458.916711,29.105,-1636.9789632461,-1647.486601451,-1656.969517459,-1520.326922673
15
+ gdb_9933,CC1C(O)C1(C)C#N,3.04041,1.51514,1.42484,4.7865,69.57,-0.2718,0.0326,0.3044,975.4018,0.140298,-363.866392,-363.857327,-363.856383,-363.899613,32.482,-1653.4002462671,-1662.821038884,-1672.304582401,-1540.496316951
16
+ gdb_58998,CC(C)C1=NC2CC2O1,3.55451,1.18463,1.04373,1.1223,79.36,-0.2374,0.0234,0.2608,1236.009,0.171056,-403.159743,-403.151101,-403.150157,-403.193325,32.927,-1933.289968064,-1945.642482729,-1956.904386752,-1798.1144893201
17
+ gdb_3239,C1CC1CC2CC2,7.76369,1.2696,1.25107,0.0735,71.66,-0.266,0.0981,0.3641,1028.8269,0.172256,-273.758273,-273.750869,-273.749925,-273.790113,27.864,-1774.340055837,-1786.5808739001,-1797.251036936,-1650.2043429301
18
+ gdb_14122,CC(C)C12CC1CC2,3.54149,1.56707,1.33523,0.3355,81.74,-0.2426,0.084,0.3266,1047.3219,0.200103,-313.051614,-313.043004,-313.042059,-313.084457,33.32,-2054.223502544,-2068.3738304941,-2080.821726527,-1908.219100987
19
+ gdb_3888,c1(noc(=O)o1)N,7.58566,2.36214,1.8039,5.1783,41.27,-0.2594,0.0119,0.2712,614.8399,0.055698,-412.528245,-412.522716,-412.521772,-412.557489,19.934,-924.129994264,-928.658726717,-933.398929703,-863.835791999
20
+ gdb_67264,CC12C3OC1C1C3CN21,2.62063,2.30411,1.74907,0.9754,73.33,-0.2278,0.0648,0.2926,854.4933,0.149836,-401.875255,-401.868858,-401.867914,-401.905616,27.017,-1755.113807586,-1767.097974468,-1777.173886481,-1631.288084125
21
+ gdb_28207,Cc1cc2c([nH]1)OCO2,4.90395,1.22969,0.99993,2.0527,73.42,-0.1658,0.041,0.2067,1151.1136,0.125536,-437.887005,-437.87922,-437.878276,-437.919197,29.198,-1626.153805487,-1635.48925688,-1644.3791768831,-1516.5919891051
22
+ gdb_132149,Cc1c[nH]c(nc1=O)F,3.28134,1.36161,0.96798,6.7074,66.75,-0.2447,-0.0284,0.2164,1115.5481,0.101295,-478.041267,-478.033582,-478.032638,-478.073628,28.435,-1477.790597599,-1485.4110668951,-1493.1149948881,-1381.484908842
23
+ gdb_33811,C#CC12CC1(CO2)C#N,2.33843,1.54979,1.14372,2.6376,75.82,-0.2559,-0.0256,0.2302,1064.2142,0.099544,-399.480696,-399.472785,-399.471841,-399.513242,29.628,-1508.2097238831,-1515.6896311631,-1523.393559156,-1412.4970311311
24
+ gdb_50475,O=CC1COC(=O)CO1,4.44504,1.04115,0.86916,2.4313,62.35,-0.2679,-0.0532,0.2147,1235.1214,0.111384,-494.927958,-494.919767,-494.918823,-494.961738,28.699,-1527.4472672961,-1535.638769782,-1543.93569378,-1425.363475667
25
+ gdb_73130,CC12OCC1CC1CC21,2.42699,1.76204,1.5364,1.7666,80.37,-0.2402,0.0761,0.3164,1007.3854,0.184067,-387.078804,-387.071023,-387.070079,-387.110659,31.728,-2031.104188457,-2044.8861686241,-2056.741068652,-1888.467627703
26
+ gdb_89478,CC12COC(O1)C(O)C2,2.64097,1.67162,1.32308,1.1598,69.76,-0.2451,0.0723,0.3174,1022.9823,0.160089,-460.174312,-460.166383,-460.165439,-460.206348,31.465,-1818.0272324171,-1829.9379807461,-1840.6068887641,-1688.36316522
27
+ gdb_1163,CC(O)(C=O)C#C,3.39236,2.26298,1.92411,2.8796,56.49,-0.2561,-0.0403,0.2158,722.6594,0.097041,-344.421383,-344.413132,-344.412188,-344.453615,28.719,-1290.614703043,-1296.991449501,-1304.103636507,-1206.325811636
28
+ gdb_22168,CC1(C=CCC1=NO)C,2.26552,1.48529,1.11928,0.4853,83.47,-0.236,0.0125,0.2485,1176.5616,0.169354,-403.131114,-403.121784,-403.120839,-403.164787,35.74,-1915.3250129031,-1927.2458013761,-1938.50707789,-1780.2066374781
29
+ gdb_22959,CCCC1NCC1=NO,3.41362,0.77388,0.66351,1.0886,84.18,-0.2288,0.0043,0.2332,1732.0722,0.181375,-420.344976,-420.334943,-420.333999,-420.380633,36.33,-1900.578551403,-1912.9461262841,-1924.801026312,-1759.711566029
30
+ gdb_101348,COC(C)C1CC1CO,2.49302,1.01532,0.80577,2.3627,82.84,-0.2492,0.0762,0.3254,1513.4253,0.203663,-425.397181,-425.386298,-425.385353,-425.433872,39.063,-2093.8701486731,-2107.4820739011,-2120.52233843,-1940.641235999
31
+ gdb_128194,CNc1cc(=O)nn[nH]1,3.98566,1.14583,0.89719,9.2167,74.26,-0.221,-0.0493,0.1717,1229.3748,0.112978,-450.11416,-450.105716,-450.104772,-450.147706,30.337,-1459.2163311991,-1467.248446399,-1475.5453703971,-1356.5213458041
32
+ gdb_49797,N=CN1C=CCNC1=O,2.74028,1.57065,1.00459,2.7425,76.49,-0.2205,-0.0025,0.218,1123.4644,0.12731,-434.124961,-434.117073,-434.116128,-434.157936,29.118,-1614.598227252,-1623.868417709,-1632.757710203,-1505.167560251
33
+ gdb_95376,CC1OCC2CCOC12,2.56405,1.7114,1.26791,1.6834,76.53,-0.2413,0.0706,0.3119,1062.7352,0.185104,-424.242533,-424.234517,-424.233573,-424.275346,31.209,-1997.1697567551,-2010.803644798,-2022.658544826,-1854.8783259511
qm9/qm9_small_valid.csv ADDED
@@ -0,0 +1,33 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ mol_id,smiles,A,B,C,mu,alpha,homo,lumo,gap,r2,zpve,u0,u298,h298,g298,cv,u0_atom,u298_atom,h298_atom,g298_atom
2
+ gdb_107415,COC12CC1OC(C)C2,3.38681,1.14926,0.98518,1.8591,78.91,-0.2347,0.0895,0.3242,1287.7175,0.181324,-424.206105,-424.197009,-424.196065,-424.239857,34.575,-1974.310858903,-1987.2670372261,-1999.121937254,-1832.60865905
3
+ gdb_62043,CC(NCC1CO1)C#N,4.01899,0.69584,0.64544,5.0508,77.38,-0.2472,0.0265,0.2738,1729.2705,0.158172,-419.182189,-419.172406,-419.171461,-419.218137,34.426,-1798.770863734,-1809.5182103771,-1820.186490886,-1671.457445251
4
+ gdb_27194,Cc1c2c(c[nH]1)CC=C2,3.22063,1.55482,1.06237,1.8096,88.26,-0.1805,0.0153,0.1958,1119.6711,0.149972,-364.865306,-364.857541,-364.856596,-364.897452,30.378,-1885.546573308,-1896.6729353871,-1906.748219891,-1763.0969770841
5
+ gdb_55456,CC(=O)C1CCOCO1,3.30787,1.16396,0.91617,1.5683,71.95,-0.2473,-0.0175,0.2298,1268.7634,0.158792,-460.18513,-460.176364,-460.17542,-460.219962,32.163,-1824.8156247791,-1836.2011480751,-1846.870056093,-1696.9060727461
6
+ gdb_121219,OCCC1CCC1C=O,2.42025,0.92007,0.71584,4.2147,79.69,-0.2436,-0.0204,0.2232,1588.27,0.181064,-424.216615,-424.20665,-424.205705,-424.252715,35.434,-1980.9059784931,-1993.3168514951,-2005.171124014,-1840.6771697721
7
+ gdb_78760,CC12CC3(O)C1C2C3O,2.98601,1.48664,1.17686,3.019,75.23,-0.2423,0.0668,0.3091,1089.1533,0.157949,-422.97425,-422.965745,-422.964801,-423.006537,33.842,-1829.1623796221,-1840.7123102761,-1851.3812182941,-1699.911840856
8
+ gdb_17830,CC(=O)C1C2CCC12,4.1668,1.60622,1.42251,2.5755,72.68,-0.2303,-0.0097,0.2206,947.7857,0.153578,-347.795859,-347.788103,-347.787158,-347.82843,29.074,-1757.744325314,-1768.875707465,-1778.951619478,-1638.055141181
9
+ gdb_78621,CC1C2C3C(C2=O)C13O,2.57758,1.67603,1.31496,2.6757,71.96,-0.2367,0.0059,0.2426,1000.9167,0.134784,-421.79491,-421.786975,-421.786031,-421.826991,31.068,-1716.9675354761,-1727.0980407721,-1736.58095678,-1600.9586916281
10
+ gdb_7246,CC(C)C(=O)CC#C,4.58859,1.07237,0.99567,2.7063,74.36,-0.2444,-0.015,0.2294,1234.8787,0.149748,-347.795044,-347.785312,-347.784368,-347.830221,34.294,-1757.2329054791,-1767.124329846,-1777.200869368,-1639.1790098
11
+ gdb_73445,CC12C3CC1OCC23O,2.26248,1.88429,1.56162,1.9458,74.45,-0.2336,0.0635,0.2971,969.8692,0.159623,-422.99558,-422.987618,-422.986674,-423.027423,31.711,-1842.5471465921,-1854.4378146331,-1865.106722651,-1713.0179938301
12
+ gdb_59557,CC(C)C1CC2CC1C2,3.06968,1.18147,1.02534,0.0848,92.11,-0.288,0.0864,0.3744,1318.6434,0.231096,-352.357306,-352.348488,-352.347544,-352.39052,35.704,-2341.85731291,-2358.5434047291,-2372.770288777,-2173.587637015
13
+ gdb_46485,N=C1OCC2(CN2)C=C1,4.15833,1.21943,1.04433,3.7116,79.59,-0.2481,-0.0369,0.2111,1140.7752,0.138166,-417.997197,-417.989724,-417.98878,-418.029236,29.201,-1683.0293387201,-1693.449125665,-1702.932041673,-1566.633949328
14
+ gdb_77733,OC1C23CCOC12CO3,2.31948,2.00932,1.61414,1.8819,66.33,-0.2265,0.0404,0.2669,905.33,0.136385,-458.885247,-458.877914,-458.87697,-458.916711,29.105,-1636.9789632461,-1647.486601451,-1656.969517459,-1520.326922673
15
+ gdb_9933,CC1C(O)C1(C)C#N,3.04041,1.51514,1.42484,4.7865,69.57,-0.2718,0.0326,0.3044,975.4018,0.140298,-363.866392,-363.857327,-363.856383,-363.899613,32.482,-1653.4002462671,-1662.821038884,-1672.304582401,-1540.496316951
16
+ gdb_58998,CC(C)C1=NC2CC2O1,3.55451,1.18463,1.04373,1.1223,79.36,-0.2374,0.0234,0.2608,1236.009,0.171056,-403.159743,-403.151101,-403.150157,-403.193325,32.927,-1933.289968064,-1945.642482729,-1956.904386752,-1798.1144893201
17
+ gdb_3239,C1CC1CC2CC2,7.76369,1.2696,1.25107,0.0735,71.66,-0.266,0.0981,0.3641,1028.8269,0.172256,-273.758273,-273.750869,-273.749925,-273.790113,27.864,-1774.340055837,-1786.5808739001,-1797.251036936,-1650.2043429301
18
+ gdb_14122,CC(C)C12CC1CC2,3.54149,1.56707,1.33523,0.3355,81.74,-0.2426,0.084,0.3266,1047.3219,0.200103,-313.051614,-313.043004,-313.042059,-313.084457,33.32,-2054.223502544,-2068.3738304941,-2080.821726527,-1908.219100987
19
+ gdb_3888,c1(noc(=O)o1)N,7.58566,2.36214,1.8039,5.1783,41.27,-0.2594,0.0119,0.2712,614.8399,0.055698,-412.528245,-412.522716,-412.521772,-412.557489,19.934,-924.129994264,-928.658726717,-933.398929703,-863.835791999
20
+ gdb_67264,CC12C3OC1C1C3CN21,2.62063,2.30411,1.74907,0.9754,73.33,-0.2278,0.0648,0.2926,854.4933,0.149836,-401.875255,-401.868858,-401.867914,-401.905616,27.017,-1755.113807586,-1767.097974468,-1777.173886481,-1631.288084125
21
+ gdb_28207,Cc1cc2c([nH]1)OCO2,4.90395,1.22969,0.99993,2.0527,73.42,-0.1658,0.041,0.2067,1151.1136,0.125536,-437.887005,-437.87922,-437.878276,-437.919197,29.198,-1626.153805487,-1635.48925688,-1644.3791768831,-1516.5919891051
22
+ gdb_132149,Cc1c[nH]c(nc1=O)F,3.28134,1.36161,0.96798,6.7074,66.75,-0.2447,-0.0284,0.2164,1115.5481,0.101295,-478.041267,-478.033582,-478.032638,-478.073628,28.435,-1477.790597599,-1485.4110668951,-1493.1149948881,-1381.484908842
23
+ gdb_33811,C#CC12CC1(CO2)C#N,2.33843,1.54979,1.14372,2.6376,75.82,-0.2559,-0.0256,0.2302,1064.2142,0.099544,-399.480696,-399.472785,-399.471841,-399.513242,29.628,-1508.2097238831,-1515.6896311631,-1523.393559156,-1412.4970311311
24
+ gdb_50475,O=CC1COC(=O)CO1,4.44504,1.04115,0.86916,2.4313,62.35,-0.2679,-0.0532,0.2147,1235.1214,0.111384,-494.927958,-494.919767,-494.918823,-494.961738,28.699,-1527.4472672961,-1535.638769782,-1543.93569378,-1425.363475667
25
+ gdb_73130,CC12OCC1CC1CC21,2.42699,1.76204,1.5364,1.7666,80.37,-0.2402,0.0761,0.3164,1007.3854,0.184067,-387.078804,-387.071023,-387.070079,-387.110659,31.728,-2031.104188457,-2044.8861686241,-2056.741068652,-1888.467627703
26
+ gdb_89478,CC12COC(O1)C(O)C2,2.64097,1.67162,1.32308,1.1598,69.76,-0.2451,0.0723,0.3174,1022.9823,0.160089,-460.174312,-460.166383,-460.165439,-460.206348,31.465,-1818.0272324171,-1829.9379807461,-1840.6068887641,-1688.36316522
27
+ gdb_1163,CC(O)(C=O)C#C,3.39236,2.26298,1.92411,2.8796,56.49,-0.2561,-0.0403,0.2158,722.6594,0.097041,-344.421383,-344.413132,-344.412188,-344.453615,28.719,-1290.614703043,-1296.991449501,-1304.103636507,-1206.325811636
28
+ gdb_22168,CC1(C=CCC1=NO)C,2.26552,1.48529,1.11928,0.4853,83.47,-0.236,0.0125,0.2485,1176.5616,0.169354,-403.131114,-403.121784,-403.120839,-403.164787,35.74,-1915.3250129031,-1927.2458013761,-1938.50707789,-1780.2066374781
29
+ gdb_22959,CCCC1NCC1=NO,3.41362,0.77388,0.66351,1.0886,84.18,-0.2288,0.0043,0.2332,1732.0722,0.181375,-420.344976,-420.334943,-420.333999,-420.380633,36.33,-1900.578551403,-1912.9461262841,-1924.801026312,-1759.711566029
30
+ gdb_101348,COC(C)C1CC1CO,2.49302,1.01532,0.80577,2.3627,82.84,-0.2492,0.0762,0.3254,1513.4253,0.203663,-425.397181,-425.386298,-425.385353,-425.433872,39.063,-2093.8701486731,-2107.4820739011,-2120.52233843,-1940.641235999
31
+ gdb_128194,CNc1cc(=O)nn[nH]1,3.98566,1.14583,0.89719,9.2167,74.26,-0.221,-0.0493,0.1717,1229.3748,0.112978,-450.11416,-450.105716,-450.104772,-450.147706,30.337,-1459.2163311991,-1467.248446399,-1475.5453703971,-1356.5213458041
32
+ gdb_49797,N=CN1C=CCNC1=O,2.74028,1.57065,1.00459,2.7425,76.49,-0.2205,-0.0025,0.218,1123.4644,0.12731,-434.124961,-434.117073,-434.116128,-434.157936,29.118,-1614.598227252,-1623.868417709,-1632.757710203,-1505.167560251
33
+ gdb_95376,CC1OCC2CCOC12,2.56405,1.7114,1.26791,1.6834,76.53,-0.2413,0.0706,0.3119,1062.7352,0.185104,-424.242533,-424.234517,-424.233573,-424.275346,31.209,-1997.1697567551,-2010.803644798,-2022.658544826,-1854.8783259511
qm9/qm9_test.csv ADDED
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sider/train.csv ADDED
The diff for this file is too large to render. See raw diff
 
sider/valid.csv ADDED
@@ -0,0 +1,144 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ smiles,Hepatobiliary disorders,Metabolism and nutrition disorders,Product issues,Eye disorders,Investigations,Musculoskeletal and connective tissue disorders,Gastrointestinal disorders,Social circumstances,Immune system disorders,Reproductive system and breast disorders,"Neoplasms benign, malignant and unspecified (incl cysts and polyps)",General disorders and administration site conditions,Endocrine disorders,Surgical and medical procedures,Vascular disorders,Blood and lymphatic system disorders,Skin and subcutaneous tissue disorders,"Congenital, familial and genetic disorders",Infections and infestations,"Respiratory, thoracic and mediastinal disorders",Psychiatric disorders,Renal and urinary disorders,"Pregnancy, puerperium and perinatal conditions",Ear and labyrinth disorders,Cardiac disorders,Nervous system disorders,"Injury, poisoning and procedural complications"
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64
+ 0,0,,0,0,0,0,0,0,0,,0,TOX835,COC(=O)NN
65
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26073,O=C(O)CNC(=O)c1ccccc1
66
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7525,CCCCC(CC)C(=O)[O-]
67
+ 0,1,,,,,,,0,,,,TOX27381,CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br
68
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27285,O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OCCO2
69
+ 0,0,,0,,0,0,0,0,0,,0,TOX2825,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
70
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2822,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
71
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1902,BrCCCBr
72
+ 0,,0,0,0,0,0,0,0,0,,,TOX9776,CCCCCCCCCCCCCOS(=O)(=O)[O-]
73
+ 0,1,0,0,1,0,0,0,0,0,0,0,TOX1292,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
74
+ 1,1,,,1,1,,0,0,,,1,TOX26922,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC
75
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX16690,CC(C)COC(=O)CCCCC(=O)OCC(C)C
76
+ 0,1,0,,,,1,0,1,0,1,,TOX28924,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1
77
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX13754,C=CC(=O)NC(C)C
78
+ ,,,,,,,0,,0,,,TOX23839,C[C@H]1CCC[C@@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1
79
+ 0,0,0,,,0,,1,0,0,0,0,TOX5595,C=CC(=O)NCNC(=O)C=C
80
+ 0,0,1,,1,0,0,0,0,0,0,0,TOX26242,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1
81
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX4072,CN(C)C(=O)C(c1ccccc1)c1ccccc1
82
+ 0,,0,,,0,0,0,,1,1,1,TOX6137,Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
83
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX25293,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
84
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX4283,CCOCC(C)O
85
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX583,C=CC(=O)OCC
86
+ 0,0,,,0,0,0,1,1,0,1,0,TOX857,CNc1ncnc2[nH]cnc12
87
+ 0,0,0,0,0,0,0,,0,,,0,TOX3088,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
88
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7504,C=C(C)C(=O)OCCN(C)C
89
+ 0,0,0,0,0,0,0,,0,,,,TOX25671,CC(C)NCC(O)COc1ccccc1-n1cccc1
90
+ 0,0,0,1,,0,0,,0,0,,0,TOX27362,CCOC(=O)[C@]1(c2ccccc2)Oc2ccccc2[C@@H]1N
91
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2842,Cc1ncsc1CCCl
92
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6033,CCCCC(CC)COS(=O)(=O)[O-]
93
+ 0,,,0,,0,0,0,0,0,0,0,TOX5628,Cc1c(N)cccc1[N+](=O)[O-]
94
+ 0,0,0,,0,0,1,0,0,0,0,0,TOX26908,N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
95
+ 0,0,1,0,,0,0,1,0,1,0,1,TOX25849,Oc1c(Br)cc(Br)c2cccnc12
96
+ 0,0,,0,,0,0,,0,,0,0,TOX28942,CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
97
+ 0,0,0,0,0,0,0,,0,0,,0,TOX4683,CCCCOC(=O)c1ccccc1N
98
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7344,O=C1CCCCCCCCCCCN1
99
+ 0,,0,0,0,0,0,0,0,0,0,0,TOX25594,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1
100
+ 0,,0,0,0,0,0,,0,,0,0,TOX25596,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O
101
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4991,ClC=CCl
102
+ 0,0,0,0,0,0,0,0,0,1,0,0,TOX15592,CCCCCCCC/C=C/CCCOC(C)=O
103
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26739,NCCNC(=O)c1ccc(Cl)cn1
104
+ 0,0,0,,0,0,0,,0,,0,0,TOX26730,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1
105
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26736,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
106
+ 0,0,,0,0,0,0,,0,,0,0,TOX26224,OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
107
+ 0,0,,0,0,0,0,0,0,0,0,,TOX26221,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12
108
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27177,Cc1ccc(-c2ccccc2)cc1
109
+ 0,0,0,0,0,0,0,,0,,0,0,TOX28888,O=P([O-])([O-])OC(CO)CO
110
+ 0,0,0,,,0,,0,0,0,,0,TOX28775,CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1
111
+ 0,0,1,,,0,,,0,0,0,0,TOX28772,O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2
112
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5010,OC(CCl)CCl
113
+ 0,0,0,0,0,0,0,0,0,0,1,0,TOX24508,Cl[Ba]Cl
114
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX74,NCC1(CC(=O)O)CCCCC1
115
+ 0,,0,0,,0,0,0,0,0,,0,TOX3317,CN1CCN2c3ccccc3Cc3ccccc3C2C1
116
+ ,,,,,,,0,,0,,,TOX3315,C[C@](N)(Cc1ccc(O)cc1)C(=O)O
117
+ 0,0,0,0,0,0,0,,0,,0,0,TOX3310,CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I
118
+ 0,0,,,,0,0,0,0,,,0,TOX7567,CC(C)(CCl)C(=O)Cl
119
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX308,ClCc1ccccn1
120
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX309,ClCc1cccnc1
121
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27618,CC1CCC(=O)O1
122
+ 0,0,0,0,0,0,0,,0,,,0,TOX2861,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O
123
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2868,NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O
124
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX26696,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12.O=C(O)CC(O)(CC(=O)O)C(=O)O
125
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX26695,CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
126
+ ,,,,,,,0,,0,,,TOX667,NCC(=O)O
127
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX24996,CC1CC(=O)CC(C)(C)C1
128
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX1258,CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21
129
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1255,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
130
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1789,NC(=O)c1ccccc1N
131
+ 0,0,0,0,0,0,1,0,0,0,1,0,TOX3742,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
132
+ 1,,0,,,0,0,,0,,1,0,TOX26659,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
133
+ 0,0,,,,0,0,,0,0,0,0,TOX22477,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
134
+ 0,0,1,0,0,0,,,0,0,,0,TOX26207,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O
135
+ 0,0,0,,0,0,0,,0,,0,0,TOX26206,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1
136
+ 0,0,0,,,0,,,0,,,0,TOX26751,C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
137
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4316,CNC(=O)N(C)c1nnc(C(C)(C)C)s1
138
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21460,O=C(O)c1cccc(C(F)(F)F)c1
139
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7122,COC(OC)OC
140
+ 0,0,0,,0,0,0,0,0,0,0,0,TOX27159,Cc1ccc(OC(=O)CC(C)C)cc1
141
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX27157,CCCC(=O)C(CC)Sc1ccoc1C
142
+ ,,,,,,,0,,0,,,TOX31564,COc1cc(/C=C/C(N)=O)cc(OC)c1OC
143
+ ,,,,,,,0,,0,,,TOX31562,Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl
144
+ ,,,,,,,0,,0,,,TOX31628,Nc1ccc(C(=O)N2CC3CC(CN(Cc4ccccc4)C3)C2)cc1
145
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2975,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
146
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX1442,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
147
+ 0,0,0,0,0,0,0,,0,,,,TOX28578,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
148
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25128,COc1ccc(C(=O)N2CCCC2=O)cc1
149
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX25127,C=CCc1ccccc1OCC(O)CNC(C)C
150
+ 1,0,1,,1,1,0,1,1,0,1,0,TOX57,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O
151
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28752,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
152
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7133,CCOP(=S)(S)OCC
153
+ 0,0,,0,,0,0,,0,0,0,0,TOX893,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1
154
+ 1,0,0,0,0,0,0,0,0,0,0,0,TOX4662,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
155
+ ,,,,,,,0,,0,,,TOX23848,Cc1cccc(OCC(O)CNC(C)(C)C)c1C
156
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX22254,CCCCCCCCCCCCCCCC(=O)NCCO
157
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27093,CCCCCC#CC(=O)OC
158
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1056,O=NN1CCOCC1
159
+ 0,0,0,,1,1,0,0,0,0,0,0,TOX17715,COC(OC)(C(=O)c1ccccc1)c1ccccc1
160
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX9688,[Fe+2]
161
+ 0,,0,0,0,0,0,0,0,0,0,0,TOX3109,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
162
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX15620,CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C
163
+ 0,0,0,0,0,0,0,0,0,0,1,0,TOX14972,Cc1ccc(C(C)C)c(O)c1
164
+ 0,0,0,0,0,0,0,0,0,,0,0,TOX29275,CCC(C)(C)CC
165
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX29278,BrCCOc1ccccc1
166
+ 0,0,0,0,0,,,1,,,1,1,TOX27132,CSCCCN=C=S
167
+ ,,,,,,,,,1,,,TOX31542,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O
168
+ 0,0,0,,0,0,0,,0,0,0,,TOX5421,O=C(NO)c1ccccc1
169
+ 0,,0,,0,,,1,0,,0,,TOX4616,Cl[V](Cl)(C1C=CC=C1)C1C=CC=C1
170
+ ,,,,,,,0,,0,,,TOX31602,CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O
171
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX5763,O=[N+]([O-])c1ccccc1CCO
172
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1426,NC(N)=O
173
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25812,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
174
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24765,CC(=O)OCC=Cc1ccccc1
175
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1841,CNc1ccccc1
176
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX349,COc1ccc(N)c(C)c1
177
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX8663,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC
178
+ 0,0,0,,0,0,0,0,1,0,0,0,TOX5279,C=C(C#N)C(=O)OCC
179
+ 0,,1,,,0,,,0,,,1,TOX27304,NC(=O)N1C(=O)C(C(=O)c2cc(Cl)cs2)c2cc(F)c(Cl)cc21
180
+ ,,,,,,,,,0,,,TOX20652,C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1C32OO4
181
+ 0,,0,0,0,0,0,1,0,1,,,TOX26439,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
182
+ 0,0,0,1,0,0,,1,,0,0,1,TOX26437,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
183
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX26430,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12
184
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26054,COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
185
+ 0,0,1,0,1,1,0,1,0,0,1,1,TOX1219,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
186
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX7321,O=S(=O)([O-])c1ccc(O)cc1
187
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2741,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1
188
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25687,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
189
+ ,,,,,,,,,0,,,TOX25681,C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1
190
+ 0,0,0,,0,0,0,0,0,0,0,0,TOX25682,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
191
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25688,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
192
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX646,c1ccoc1
193
+ 1,0,1,0,1,1,0,,0,,0,0,TOX2562,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O
194
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5240,C=CC1CO1
195
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX6536,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
196
+ 0,0,0,0,1,0,0,,0,,0,0,TOX25355,CC[C@H](C)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSC([C@H](N)[C@H](C)CC)=N1)C(=O)N[C@@H]1CCCCNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O
197
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21425,CCC/C=C/C=O
198
+ 0,,,,0,,,,1,,,1,TOX21422,Cc1cc(=O)oc2cc(N(C)C)ccc12
199
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX27444,Cc1ccc2c(c1)CCCN2
200
+ 0,0,0,0,0,0,0,0,0,0,1,0,TOX27113,CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H]21
201
+ 0,0,0,0,0,0,0,0,0,,0,0,TOX28822,CN(C)CCc1c[nH]c2ccccc12
202
+ 0,0,0,,,0,,0,0,0,0,0,TOX25165,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
203
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25166,CCN(CC)CC(=O)Nc1c(C)cccc1C
204
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28797,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1
205
+ 0,0,0,0,,0,0,1,0,0,0,0,TOX2172,CNC(=O)Oc1ccc(N(C)C)c(C)c1
206
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX24747,CCCCNP(N)(N)=S
207
+ 0,0,0,0,0,0,0,1,0,0,,0,TOX18855,Fc1cccc(Cl)c1CCl
208
+ 0,0,0,0,1,0,0,,0,,0,0,TOX26630,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1
209
+ 0,0,,0,0,0,0,,0,,0,0,TOX26186,O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1
210
+ 0,1,0,0,,1,,,1,1,0,1,TOX27325,Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1
211
+ 0,,,,,0,,,,,1,,TOX27320,CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3
212
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24490,COC(=O)c1sccc1S(N)(=O)=O
213
+ 0,0,0,0,1,,,0,1,0,,1,TOX28492,O=C(NS(=O)(=O)/C=C/c1cccs1)c1ccc(F)cc1Br
214
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24356,OCCNCc1ccccc1
215
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2543,CC(=O)Nc1ccccc1
216
+ 0,0,1,0,0,0,0,,0,0,,0,TOX5269,CCNc1cc(O)ccc1C
217
+ 0,,,,,0,,,,1,,0,TOX624,CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]
218
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX627,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
219
+ 0,0,0,,0,0,0,,0,,0,,TOX12578,CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC
220
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX12579,CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl
221
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX12577,Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F
222
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6514,O=C1NC(=O)c2ccccc21
223
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX194,OB(O)O
224
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3632,O=C(O)[C@H](O)[C@@H](O)C(=O)O
225
+ 0,0,0,0,0,0,0,,0,,,0,TOX3149,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
226
+ 0,0,0,0,1,0,0,1,0,0,1,0,TOX23761,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
227
+ 0,0,0,0,0,0,0,,0,,0,0,TOX23763,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O
228
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21405,NC(=O)c1ccc([N+](=O)[O-])cc1Cl
229
+ 1,0,0,0,,0,0,0,0,0,0,0,TOX27463,O=C1CC2CC1C1CCCC21
230
+ ,,,,,,,0,,0,,,TOX31586,Cc1[nH]cnc1-c1ccc(Cl)cc1
231
+ 0,0,0,,,0,,,0,,,,TOX26843,Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H]3C(C)(C)CCCC34CO[C@@H]2[C@H]41
232
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1547,CC(=O)CCl
233
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26846,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC
234
+ 0,0,0,0,0,0,0,0,0,0,1,0,TOX1395,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
235
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1396,CN1C(=O)OC(C)(C)C1=O
236
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24727,CN(C1CCCCC1)C1CCCCC1
237
+ 0,0,0,0,,,0,0,0,0,0,0,TOX6701,Cc1ccc(S(=O)(=O)O)cc1
238
+ 1,0,0,,,0,0,1,0,0,,0,TOX26470,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1
239
+ ,,,,,,,0,,0,,,TOX26474,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
240
+ 0,0,0,1,0,0,,0,0,1,,0,TOX4624,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
241
+ ,,,,,,,0,,0,,,TOX31449,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
242
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX20614,CC(=O)C(=O)[O-]
243
+ 0,0,0,,,0,,,0,,1,1,TOX28610,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
244
+ 0,0,0,0,0,0,0,,0,,0,1,TOX28613,C1CN(P2(N3CC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)CCO1
245
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX604,C1CC2OC2CC1C1CO1
246
+ 0,0,0,,,,0,1,0,0,,0,TOX12550,Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1
247
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25461,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
248
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3616,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
249
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3615,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
250
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3612,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
251
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3613,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
252
+ 0,0,0,,0,0,0,,0,0,0,0,TOX23709,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
253
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26287,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
254
+ 0,,,1,,,,,,,1,,TOX14042,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
255
+ 0,0,0,0,,0,0,0,0,0,,0,TOX22151,COC(=O)/C=C/c1ccccc1
256
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX20134,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
257
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX14300,CC(=NC#N)N(C)Cc1ccc(Cl)nc1
258
+ 0,0,0,0,,0,0,,0,0,0,0,TOX28864,CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1
259
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1374,BrC(Br)Br
260
+ 1,0,0,,1,1,0,0,0,0,0,0,TOX1371,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
261
+ 0,0,0,1,,,,1,,0,,0,TOX28132,COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl
262
+ 1,1,0,,0,0,0,0,0,0,0,0,TOX3260,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO
263
+ 0,,0,0,0,,0,0,0,0,0,1,TOX156,N#CSCc1ccccc1
264
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX29370,c1cnccn1
265
+ 0,0,0,0,0,0,,0,0,0,0,0,TOX29372,O=c1[nH]cnc2ccccc12
266
+ 0,0,0,1,0,0,0,,0,,,0,TOX29376,O=c1cccccc1O
267
+ ,,,,,,,,,0,,,TOX31462,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
268
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX29097,CCCC[n+]1ccccc1.F[B-](F)(F)F
269
+ ,,,,,,,0,,0,,,TOX31467,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21
270
+ 0,0,,0,0,0,0,,0,,0,0,TOX20635,c1ccc(-c2ccccn2)nc1
271
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX21615,CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1
272
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24131,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
273
+ 0,0,,,1,1,0,,0,0,1,0,TOX5431,Oc1cccc(Nc2ccccc2)c1
274
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX5863,CCOc1ccccc1N
275
+ 0,0,0,0,0,0,0,,0,,1,0,TOX25669,CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
276
+ 0,0,0,0,0,0,0,,0,,0,0,TOX2588,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
277
+ 0,0,1,,1,0,0,0,0,0,1,0,TOX14518,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1
278
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25444,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
279
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1215,NC(=O)c1cnccn1
280
+ 0,0,,0,,0,0,,0,0,,0,TOX26801,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
281
+ ,,0,,1,0,1,,,,,1,TOX26808,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312
282
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX20154,C=C(C)C(=O)NCCCN(C)C
283
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX20152,OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
284
+ 0,0,0,,,0,,,0,0,,0,TOX28846,CC[C@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
285
+ 0,0,0,0,1,0,0,,0,,0,0,TOX28849,CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C.O=C(O)CCC(=O)O
286
+ 0,0,1,,,,0,1,1,0,1,0,TOX1138,Nc1ccc(N)cc1
287
+ 0,0,0,0,0,0,,0,0,,,0,TOX2592,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
288
+ 0,0,0,0,0,0,0,0,,0,0,0,TOX12077,O=[Se]([O-])[O-]
289
+ 0,0,1,1,0,0,0,0,0,0,0,0,TOX4211,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
290
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4664,CCCC=NO
291
+ 0,,0,,,0,,,0,0,,0,TOX28887,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
292
+ ,0,,,0,0,0,1,0,0,0,0,TOX29330,O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
293
+ 0,0,,1,,0,0,0,0,0,1,0,TOX4235,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
294
+ 0,0,1,0,,0,0,0,0,0,0,0,TOX933,NNC(=O)c1cccnc1
295
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25934,Cc1ncc([N+](=O)[O-])n1CC(C)O
296
+ ,,,,,,,0,,0,,,TOX25933,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
297
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX1904,CCCCN
298
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6067,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
299
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6064,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
300
+ 0,0,1,,1,0,0,0,1,0,,0,TOX7888,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
301
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX5481,CC(C)S
302
+ 1,0,0,,0,0,0,,0,,0,0,TOX26829,OCCO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
303
+ ,,,,,,,0,,0,,,TOX26828,O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1
304
+ ,,,,,,,1,,0,,,TOX26823,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
305
+ 0,0,0,,0,0,,,,,1,0,TOX26354,C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
306
+ ,0,0,0,0,0,0,0,0,0,0,0,TOX27196,CC1CCc2nccnc21
307
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6535,O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O
308
+ 0,0,0,0,,0,0,,0,,0,,TOX24214,C[N+]1(C)[C@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21
309
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX25357,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
310
+ ,,,,,,,,,0,,,TOX2683,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1
311
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX9815,CCCC(CC)CCCCCCCN
312
+ 0,0,0,0,0,0,0,0,0,,,0,TOX5300,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1
313
+ 1,1,0,,1,1,0,,0,,1,,TOX28590,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
314
+ 0,0,0,,0,0,0,,0,,0,0,TOX26102,O=C(O)c1ccc(NC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
315
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX29333,C[C@H]1[C@@H](c2ccccc2)N=C(O)N1C
316
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26108,CC(=O)NC(=O)c1ccccc1O
317
+ ,,,,,,,0,,0,,,TOX31425,CC(C)NC(=O)c1ccc(C=O)cc1
318
+ ,,,,,,,0,,0,,,TOX31424,CCCCOCCOC(=O)c1cccnc1
319
+ 0,,0,0,1,,0,0,0,0,1,0,TOX21653,COC(=O)c1c(C)cc(O)c(C)c1O
320
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27769,NCCc1cc[nH]n1
321
+ 0,0,0,0,0,0,0,,0,0,,0,TOX27765,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
322
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25624,OCC(O)CN1CCN(c2ccccc2)CC1
323
+ 0,0,0,,,0,0,0,0,0,1,1,TOX3411,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
324
+ ,,,,,,,0,,0,,,TOX3414,NCCC(O)(P(=O)(O)O)P(=O)(O)O
325
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1754,CC1(C)NC(=O)NC1=O
326
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24680,NCCCN(CCO)CCO
327
+ 0,0,0,0,1,0,0,1,0,0,0,0,TOX1671,NC(=O)C(Cl)(Cl)Cl
328
+ 0,0,0,,,,,,0,0,1,0,TOX1679,CC(=O)C(Cl)(Cl)Cl
329
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4500,Nc1cc(S(=O)(=O)O)ccc1O
330
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7262,c1ccncc1
331
+ 0,0,0,,0,0,0,0,0,,1,,TOX24536,CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
332
+ 1,0,0,0,0,0,0,0,0,0,,0,TOX26599,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1
333
+ 0,0,0,0,1,1,0,,0,,0,0,TOX26597,N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
334
+ 0,0,1,,1,0,,,0,0,0,0,TOX24412,CC1CN(c2ccccc2)NC1=O
335
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24948,COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
336
+ 0,0,1,1,0,0,0,1,0,0,1,0,TOX28999,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
337
+ 0,0,0,,,0,0,1,,1,,1,TOX24940,C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21
338
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX28990,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
339
+ 0,,1,1,,,,1,0,1,,,TOX9871,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
340
+ 0,0,0,0,1,1,0,0,0,0,,0,TOX2409,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
341
+ 0,0,0,0,1,1,0,1,0,0,,0,TOX2406,O=C(c1ccccc1)c1ccc(O)cc1O
342
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX5367,Nc1nnc(N)[nH]1
343
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX13433,COC1=CC(=O)OC(CCc2ccccc2)C1
344
+ 1,0,0,1,0,0,0,0,0,0,0,0,TOX14769,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
345
+ 0,0,,,0,0,,0,0,0,,0,TOX3756,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
346
+ 1,0,1,,0,0,0,0,0,,0,0,TOX3753,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
347
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX17236,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
348
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26164,Cc1cccc(C)c1NC(=O)NC1=CCCN1C
349
+ 0,0,1,,0,,,1,,,1,,TOX5565,CNc1ccc(O)cc1.CNc1ccc(O)cc1
350
+ 0,0,0,0,0,0,0,0,0,,0,0,TOX21671,CC1=CC[C@@H]2C[C@H]1C2(C)C
351
+ 1,1,0,,1,1,0,,0,,0,0,TOX26782,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
352
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5879,O=C(O)C=Cc1ccc(C=CC(=O)O)cc1
353
+ 0,0,0,0,0,0,0,0,0,0,1,0,TOX25486,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
354
+ 0,,,,,,0,1,,1,,,TOX9662,CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC
355
+ 0,0,0,0,0,0,0,,0,,0,0,TOX28694,C1CCNCC1.O=c1[nH]cnc2[nH]cc(CN3CCCCC3)c12
356
+ 0,0,0,0,0,0,,,1,0,0,,TOX3434,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
357
+ 0,0,0,1,0,0,0,1,0,0,0,0,TOX241,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
358
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX249,CNC(=O)Oc1cccc2c1OC(C)(C)C2
359
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX22521,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
360
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26575,OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O
361
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1921,OCC#CCO
362
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX24780,Cc1cc(Cl)c(C)cc1Cl
363
+ 0,,1,,,,,1,0,,1,1,TOX24966,CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1
364
+ 0,,1,,0,0,0,0,0,0,0,0,TOX24963,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1
365
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2640,C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
366
+ 0,0,0,0,0,0,0,0,0,1,,0,TOX5692,C=CC(=C)CCC=C(C)C
367
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX28423,c1ccc2cc(CC3=NCCN3)ccc2c1
368
+ 0,0,1,,1,1,0,0,0,0,,0,TOX2425,O=C(c1ccc(O)cc1)c1ccc(O)cc1
369
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX12631,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
370
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3591,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1
371
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX7069,CCC(C)CO
372
+ ,0,1,,,0,0,1,1,0,1,0,TOX4906,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1
373
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27543,COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C
374
+ 0,1,1,0,0,,1,1,0,1,,1,TOX3907,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13
375
+ 1,0,1,,1,1,0,1,1,0,1,0,TOX3902,c1ccc2cc3c(ccc4ccccc43)cc2c1
376
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25992,C[C@@H]([C@H](O)c1ccccc1)N(C)C
377
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX512,CN(C)C(=O)Cl
378
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX24452,BrCCCCCCBr
379
+ 0,0,1,0,0,0,,0,,0,1,0,TOX22509,CC(C)CC(=O)C1C(=O)c2ccccc2C1=O
380
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX22507,NC(=O)Nc1ccccc1
381
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25225,O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O
382
+ 0,0,0,0,0,0,0,,0,0,,0,TOX24742,NCCOCCOCCN
383
+ 0,,0,0,1,,,,0,,0,1,TOX26557,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21
384
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6998,CC(C)CC(=O)CC(C)CC(C)C
385
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX637,C=O
386
+ 1,1,0,,,,,,,0,,0,TOX26889,C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
387
+ 0,0,0,0,0,0,0,0,0,0,0,1,TOX26888,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
388
+ ,,,,,,,0,,0,,,TOX26887,CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@@]1(C)O
389
+ 0,0,0,,0,0,0,,0,0,,0,TOX27686,CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)C[C@H]21
390
+ 0,0,0,0,0,0,0,,0,,0,0,TOX24903,CCOC(=O)/C=C(\C)O[Ti](O/C(C)=C/C(=O)OCC)(OC(C)C)OC(C)C
391
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX12611,CCCSP(=O)(OCC)SCCC
392
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25508,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1
393
+ 0,0,0,,,0,1,1,0,1,1,1,TOX3719,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
394
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3712,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
395
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2977,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
396
+ ,,,,,,,0,,0,,,TOX31482,O=C(O)c1ccccc1NCCc1ccccc1
397
+ ,,,0,0,0,0,0,0,0,0,0,TOX1740,CCCCO
398
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4512,Nc1cccc(C(F)(F)F)c1
399
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX755,NNC(=O)c1ccncc1
400
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX757,O=C(O)c1ccncc1
401
+ 0,,,1,,,,1,0,1,1,,TOX27869,Oc1ccc(C2(c3ccc(O)cc3)CC3CC2C2CCCC32)cc1
402
+ 0,0,0,0,0,0,,0,0,0,0,0,TOX3386,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
403
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX3388,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
404
+ 0,1,0,0,1,1,0,0,0,1,1,1,TOX576,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
405
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX14465,CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1
406
+ 1,1,0,1,1,0,0,1,0,0,0,0,TOX3037,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
407
+ ,,,,,,,0,,0,,,TOX30270,COC(=O)C=C(C)N
408
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9652,C=CC(=O)OC(C)(C)C
409
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9655,CC1(C)CC(O)CC(C)(C)N1
410
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX1899,Cc1ccccn1
411
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1894,OC1CCCCC1
412
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX7803,CCN(CCN)c1cccc(C)c1
413
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21719,CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1
414
+ ,,,,,,,0,,0,,,TOX24299,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O
415
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24927,CCCCC(CC)CO[PH](=O)OCC(CC)CCCC
416
+ 0,0,,1,0,0,0,,0,,,,TOX25529,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
417
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX3551,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
418
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7021,CCCCOCCOCCOC(C)=O
419
+ 0,0,0,0,0,0,0,1,0,1,0,0,TOX146,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
420
+ 0,0,1,,1,1,0,0,0,0,,0,TOX5892,c1ccc(Nc2cccc3ccccc23)cc1
421
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX24532,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13
422
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26270,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
423
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26275,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1
424
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26276,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1
425
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX12954,CC(C)(O)C(=O)O
426
+ 0,0,0,0,0,0,0,0,0,0,1,0,TOX27279,CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
427
+ 0,0,1,,0,0,0,,0,0,,0,TOX27276,CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1
428
+ 0,,0,,,0,,1,,1,,,TOX27271,Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C
429
+ 0,0,1,,0,0,,1,0,0,1,1,TOX20720,Nc1cc(Cl)c(O)c(Cl)c1
430
+ 0,,0,,,1,1,1,,1,,,TOX20725,O=C(O)c1ccc([Hg]Cl)cc1
431
+ 0,,0,0,0,0,,,0,,0,0,TOX2578,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
432
+ ,,,,,,,,,0,,,TOX25941,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
433
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24606,Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C
434
+ 0,0,0,0,1,0,0,,0,,0,0,TOX27806,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
435
+ 0,0,0,0,0,0,0,,0,1,,0,TOX6251,c1ccc(P(c2ccccc2)c2ccccc2)cc1
436
+ 0,,0,0,0,0,0,0,0,0,0,0,TOX3059,Nc1nc(=O)[nH]cc1F
437
+ 1,0,,,,0,,1,0,1,,1,TOX3051,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
438
+ 0,0,0,,1,0,0,0,0,0,,0,TOX6664,SCc1ccccc1
439
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25262,CCC1(CC)C(=O)C=CNC1=O
440
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX25267,COc1c2occc2c(OC)c2c(=O)cc(C)oc12
441
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX557,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
442
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26047,Cc1c(I)c(=O)n(-c2ccccc2)n1C
443
+ 0,0,1,0,0,0,0,1,0,0,1,0,TOX1236,Nc1ccc(NCCO)c([N+](=O)[O-])c1
444
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX27641,CCCCCCCCCCCCOC(C)=O
445
+ 0,0,0,,,0,0,,0,,0,0,TOX12389,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO
446
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26062,C=C(Nc1ccc(OCC)cc1)Nc1ccc(OCC)cc1
447
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1287,O=C1CCC(=O)O1
448
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5671,C=CC(C)=O
449
+ 0,0,0,0,0,0,0,,0,,1,0,TOX25898,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
450
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX25891,CC(N)CCCC(C)(C)O
451
+ 1,1,0,0,1,1,0,,0,,,1,TOX28911,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
452
+ 0,,0,,0,,,,0,,,1,TOX28919,CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1
453
+ 0,0,1,0,0,0,0,0,0,0,,0,TOX25090,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
454
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25093,O=C(O)CCc1nc2ccccc2[nH]1
455
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX1482,CC(C)=O
456
+ 0,0,0,0,0,0,0,,0,,,0,TOX28811,COc1cc(C[C@H](C)N)c(OC)cc1C
457
+ 0,,0,,,0,,1,,,1,,TOX15708,Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C
458
+ 0,0,0,0,,0,0,0,0,0,,0,TOX15305,CCCC/C=C/CCCCO
459
+ 0,0,0,1,0,0,0,1,0,0,0,0,TOX122,COP(=S)(OC)SCn1nnc2ccccc2c1=O
460
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX121,[N-]=[N+]=[N-]
461
+ 0,0,1,1,1,0,0,,1,,1,0,TOX26255,C(=Cc1ccncc1)c1ccccc1
462
+ 0,0,,0,0,0,,,0,,,0,TOX26250,CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12
463
+ 0,0,1,,,0,,,0,0,,0,TOX27257,c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1
464
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24624,C=CC(=O)OCCCCCCCC
465
+ 0,0,0,0,0,0,0,,0,,0,0,TOX28705,O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
466
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX28700,CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2
467
+ 0,0,0,0,0,0,0,,0,,0,0,TOX27823,[2H]C([2H])([2H])[C@H](N)Cc1ccccc1.[2H]C([2H])([2H])[C@H](N)Cc1ccccc1
468
+ ,,,,,,,0,,0,,,TOX3140,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1
469
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1461,[Zn+2]
470
+ 0,0,0,1,0,0,0,0,0,0,1,0,TOX12113,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
471
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6645,Cc1ccc(C(C)C)cc1
472
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2549,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
473
+ 0,1,0,0,0,1,,,0,,1,1,TOX4866,CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1
474
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21280,CC1(C)CC(O)CC(C)(C)N1[O]
475
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27624,C=CCCCCCCCCC(=O)OCCCC
476
+ 0,,0,1,,0,,1,,,1,,TOX21759,CCCCCCCCCCCCCCCC[N+](C)(C)CC
477
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21756,CCNC(=O)C(C)OC(=O)Nc1ccccc1
478
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26394,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1
479
+ 0,,,0,1,0,0,1,0,0,1,,TOX6000,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
480
+ 0,0,0,0,,0,,1,0,,1,,TOX9762,CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
481
+ ,,,,,,,0,,0,,,TOX25874,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
482
+ 0,1,,,,1,,,,,,,TOX22224,Oc1ccccc1[Hg]Cl
483
+ 0,0,0,0,1,0,0,,0,,0,0,TOX25873,C[C@@H]1O[C@@H]1P(=O)([O-])[O-]
484
+ 0,1,0,1,,,1,1,0,0,,1,TOX25701,N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12
485
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX25879,CC(=O)NCCCCCC(=O)O
486
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25709,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
487
+ 0,,0,,0,0,,,0,0,,0,TOX29313,O=C(O)CCCCCCCCCCCBr
488
+ 0,0,0,0,0,0,0,,0,,,0,TOX28934,CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C
489
+ 0,,0,0,0,0,0,,0,,0,0,TOX28937,C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
490
+ ,0,,,0,0,0,0,0,0,0,0,TOX4696,C=C(C)C(=O)OCCCC
491
+ ,0,0,0,0,0,0,0,0,0,0,0,TOX4692,CC(C)(C)OCC1CO1
492
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24479,CCO[Si](CCCS)(OCC)OCC
493
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX108,CC(=O)Oc1ccccc1C(=O)O
494
+ 0,,,,,,,1,0,0,,1,TOX12580,CO/N=C(/C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1
495
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX5580,C=CCOC(=O)COCCC(C)C
496
+ 0,,0,,0,,,,,,,,TOX15589,CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC
497
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26238,CN(Cc1ccccc1)Cc1ccccc1
498
+ 0,0,0,0,1,0,0,,0,,0,0,TOX26728,O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1
499
+ 0,0,0,0,0,0,,,0,,,0,TOX28894,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
500
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24867,C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C
501
+ 1,1,,,,0,0,,,,0,0,TOX28890,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
502
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX593,CCN(N=O)C(N)=O
503
+ 0,0,1,1,,,0,0,0,0,0,0,TOX3897,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
504
+ 1,1,0,0,1,1,0,1,1,0,0,0,TOX3094,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
505
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6141,O=C(O)CS
506
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7579,OCCOCCOCCOCCOCCO
507
+ 0,0,0,0,0,0,0,0,0,1,0,0,TOX5637,Cc1c(C(=O)O)cccc1[N+](=O)[O-]
508
+ 0,0,0,,,0,0,,0,0,0,0,TOX22203,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]
509
+ 0,0,0,,0,0,0,,0,0,1,0,TOX1246,Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N
510
+ 0,0,0,0,0,0,0,0,0,0,1,0,TOX1244,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
511
+ 0,0,0,1,0,0,0,0,0,0,0,0,TOX24455,C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C
512
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25585,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1
513
+ 0,,,0,,,0,,0,,0,0,TOX25582,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO
514
+ 0,0,0,0,1,0,1,0,0,0,0,0,TOX26216,Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O
515
+ 0,,0,0,0,0,0,0,0,0,,0,TOX22051,Cc1ccccc1NC(=N)NC(=N)N
516
+ 0,0,0,0,0,0,1,,0,,1,1,TOX2652,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
517
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4045,CCOS(=O)(=O)OCC
518
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27162,C=CC(=O)CCCCC
519
+ 0,0,0,,,0,0,0,0,0,0,0,TOX27165,Cc1ccc2c(c1)OCC(=O)CO2
520
+ ,,,,,,,0,,0,,,TOX31515,CC(=O)N(CC(=O)N(C)C)c1ccccc1
521
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX24848,C=CC(=O)NCOCC(C)C
522
+ 0,0,0,0,0,0,,,0,,,0,TOX28569,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
523
+ ,,,,,,,0,,0,,,TOX31639,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O
524
+ ,,,,,,,0,,0,,,TOX31636,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC2
525
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1472,CCOC(=O)N(C)N=O
526
+ 0,0,1,,,0,,,0,,1,,TOX2079,Oc1c(Br)c(Br)c(Br)c(Br)c1Br
527
+ 0,0,1,,1,0,0,1,1,0,1,0,TOX68,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
528
+ 0,0,,0,0,0,0,1,0,0,1,0,TOX64,Nc1ccc(O)c([N+](=O)[O-])c1
529
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28741,CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1
530
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7550,O=C([O-])CCl
531
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9017,CC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C
532
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26022,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
533
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27375,O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21
534
+ 0,,0,1,0,0,0,0,0,,0,0,TOX21794,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12
535
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26689,COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC
536
+ 0,,1,0,0,,,1,1,0,1,1,TOX20682,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
537
+ 0,0,0,0,0,0,0,,0,,0,0,TOX20688,C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)C(C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)C=CC=CC=CC=CCCC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2
538
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28971,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
539
+ 0,0,,0,0,0,0,,0,0,,0,TOX28972,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
540
+ 0,,0,0,,0,0,1,,0,,1,TOX1264,O=[Se]=O
541
+ 0,,,1,1,,0,,1,,0,0,TOX25831,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
542
+ 0,,0,,,0,0,0,0,,0,0,TOX678,Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2
543
+ 0,0,0,0,0,0,0,0,0,0,0,,TOX13673,COC(=O)CS
544
+ 0,0,0,0,0,0,0,,0,0,,0,TOX5815,Cc1ccccc1C(OCCN(C)C)c1ccccc1
545
+ ,,,,,,,0,,0,,,TOX31575,ClCc1cccc(Cl)c1
546
+ ,,,,,,,0,,0,,,TOX31572,CCCC(CCC)(C(=O)OCC)C(=O)OCC
547
+ ,,,,,,,0,,0,,,TOX31611,Fc1cc(Br)ccc1CBr
548
+ ,,,,,,,0,,0,,,TOX31616,O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\Br
549
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28502,CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
550
+ 0,0,0,0,0,0,0,,0,,0,0,TOX28503,CCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
551
+ 0,0,0,0,1,,0,0,0,0,0,0,TOX45,C=CCCl
552
+ 0,,0,,,,,,,,1,,TOX18864,CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
553
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX15152,CC1(C)C(=O)NC(=O)N1CO
554
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX615,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
555
+ 0,0,0,,0,,,1,0,1,,,TOX12518,O=c1ssc(Cl)c1Cl
556
+ ,,,,1,0,,1,1,0,,0,TOX13163,O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O
557
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27319,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2
558
+ 0,,0,0,,0,,1,0,0,,1,TOX27316,CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2
559
+ 0,0,0,0,0,0,0,0,0,,0,0,TOX27313,CCN(C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1)C(C)C
560
+ 0,0,0,0,1,1,0,0,0,0,0,0,TOX28892,O=S(=O)(OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[AlH3](O)O)O[C@H](COS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]2OS(=O)(=O)O[AlH3](O)O)[C@H](OS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]1OS(=O)(=O)O[AlH3](O)O)O[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O
561
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26173,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1
562
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX1209,CCCc1cc(=O)[nH]c(=S)[nH]1
563
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX4580,CC(=O)OC(C(=O)c1ccccc1)c1ccccc1
564
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX25815,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
565
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5186,CCC(O)OC(O)CC
566
+ 0,0,1,,1,0,0,,0,0,1,0,TOX5183,O=C(Nc1ccccc1)Nc1ccccc1
567
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX14583,CCOC(=O)Cc1cccc2ccccc12
568
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3174,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C
569
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX14962,CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]
570
+ ,,,,,,,1,,,,,TOX31554,CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1
571
+ ,,,,,,,0,,0,,,TOX31556,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1
572
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9224,N=C(N)S(=O)O
573
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX9221,O=C(O)c1nc(Cl)ccc1Cl
574
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX24809,CCC(C)(O)CCC=C(C)C
575
+ 0,0,1,,0,0,0,0,0,0,0,0,TOX25170,COc1nc(C)nc(Cl)c1NC1=NCCN1
576
+ ,,,,,,,1,,0,,,TOX28784,CN1CCCN=C1/C=C/c1cccs1
577
+ 0,0,0,,0,0,0,1,0,0,0,0,TOX28782,C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1
578
+ 0,,0,1,,,,,,0,,1,TOX2161,N#Cc1cc(I)c(O)c(I)c1
579
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3342,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
580
+ ,0,0,,0,0,0,,0,,0,0,TOX3345,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
581
+ 0,0,0,,1,0,0,0,0,1,0,0,TOX24773,C=C(C)C(=O)OCCOc1ccccc1
582
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX13825,CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC
583
+ 0,0,1,,1,0,0,1,0,0,1,0,TOX27338,OC12N=C(c3ccccc3)SC1Cc1cc(Cl)ccc12
584
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7486,COP(=S)(Cl)OC
585
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27599,CCCCCCOC(=O)C(C)CC
586
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1089,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
587
+ 0,0,,0,0,0,0,,0,,0,0,TOX28649,Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
588
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24340,COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12
589
+ 0,0,0,0,0,0,,,0,,,0,TOX28640,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2
590
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX2753,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
591
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2284,CCC(C)N
592
+ 0,0,1,,,0,0,,0,,0,0,TOX25694,Cc1cccc(Nc2ncccc2C(=O)O)c1C
593
+ 0,,1,,,0,0,,1,,1,,TOX25693,Cc1cccc(C)c1Nc1ncccc1C(=O)O
594
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25692,O=C(NCCO[N+](=O)[O-])c1cccnc1
595
+ 0,0,0,0,1,0,0,,0,,0,0,TOX2571,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl
596
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2573,Oc1ncnc2[nH]ncc12
597
+ 0,,0,1,,,1,1,0,,,,TOX12500,CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
598
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25347,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
599
+ 0,0,0,,,0,,,0,,1,,TOX14653,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
600
+ 0,0,0,,0,0,0,,0,1,0,0,TOX7713,CCCCCCCC/C=C\CCCCCCCC(=O)OCCO
601
+ 0,0,1,0,0,0,0,0,0,0,0,1,TOX3155,Oc1c(I)cc(I)c2cccnc12
602
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4747,O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
603
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX7902,CC1=CC2C3CC(C=C3C)C2C1
604
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX14903,[Br-].[Na+]
605
+ 1,0,1,,1,0,0,1,1,0,1,0,TOX21439,Cc1ccc2c(c1)C(=O)c1ccccc1C2=O
606
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27454,CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1
607
+ 0,0,0,,0,0,0,,0,,0,,TOX27103,CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-]
608
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26856,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)C(C)OC(=O)[C@H](c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O
609
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5345,CC(=O)C=Cc1ccco1
610
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28816,COc1cc(CC(C)N)cc2c1OCO2
611
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21852,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl
612
+ 0,0,,0,0,0,,0,0,0,0,0,TOX28818,CCNC(C)Cc1ccc2c(c1)OCO2
613
+ 0,0,0,1,1,0,,,0,0,1,,TOX3817,C(=NC1CCCCC1)=NC1CCCCC1
614
+ 0,,0,,,0,0,1,,,1,,TOX3810,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
615
+ 0,1,0,1,0,,1,,0,,,1,TOX23909,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1
616
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX18824,OC1OCCOC1O
617
+ 0,0,0,,,0,0,,0,0,0,0,TOX26190,Nc1ncnc(Nc2ccccc2)n1
618
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX26998,CCCCP(CCCC)CCCC
619
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26446,C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO
620
+ ,,,,,,,0,,0,,,TOX31457,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I
621
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX20661,CC(C)(Oc1ccc(Cl)cc1)C(=O)O
622
+ 0,,0,,,0,0,,1,0,,,TOX28485,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
623
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX27710,CC(C)CC(O)Cc1ccccc1
624
+ 0,0,0,0,0,0,0,,0,,0,0,TOX28660,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC
625
+ 0,,1,0,0,,,,1,,1,1,TOX28668,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
626
+ 0,0,0,,0,0,0,0,0,1,0,0,TOX2557,Nc1ncnc2[nH]cnc12
627
+ 0,0,0,0,0,0,0,,0,,,0,TOX2555,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
628
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2558,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
629
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX964,O=[N+]([O-])c1ccccc1
630
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX12569,Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
631
+ 0,0,,1,,0,,,0,,,,TOX14674,CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
632
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX1953,CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1
633
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3602,O=C(O)CCC(=O)O
634
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3607,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
635
+ 0,,,,1,0,1,1,0,0,1,1,TOX14928,CCC(C)(C)C(=O)OC1=C(c2cc(Cl)cc(Cl)c2)C(=O)OC12CCCCC2
636
+ 0,,1,,,0,,1,,1,,1,TOX21411,Cc1cc(Br)ccc1NC(=O)CCl
637
+ 0,0,0,,1,0,,0,0,1,0,0,TOX27476,c1csc(SSc2cccs2)c1
638
+ ,,,,,,,0,,0,,,TOX31592,CCc1ccc(C2CCNCC2)cc1
639
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX14070,O=C(Cl)C(Cl)(Cl)Cl
640
+ 0,0,,0,0,0,0,,0,,,0,TOX22140,Cc1cccc(NC(=S)N(C)C)c1
641
+ 0,0,,,1,1,0,,0,0,0,0,TOX28870,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
642
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX17527,CCOc1ccc(NC(=O)OC(C)C)cc1OCC
643
+ 0,0,1,,,0,,1,0,,0,,TOX1168,CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2
644
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4409,CC(=O)c1ccccn1
645
+ 0,0,0,0,,,0,0,0,0,0,0,TOX1165,C1CCNCC1
646
+ 0,0,0,0,0,0,0,,0,,0,0,TOX1163,C[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3C=CC(=O)O1)C[C@H](O)[C@H]2C(=O)O
647
+ ,,,,1,0,0,0,0,,0,0,TOX5635,CNc1ccc([N+](=O)[O-])cc1
648
+ ,0,,,0,0,,1,1,0,1,0,TOX399,Nc1ccc(/N=N/c2ccc(N)cc2)cc1
649
+ 0,0,0,0,1,0,0,0,0,0,,0,TOX26600,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1
650
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26603,NC1CCCCC1.NC1CCCCC1.O=P(O)(O)OC[C@H](O)CO
651
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25394,O=C(O)c1ccccc1OP(=O)(O)O
652
+ 0,0,1,0,0,0,0,,0,0,0,0,TOX25393,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
653
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26464,NC(=O)OCCCc1ccccc1
654
+ 1,1,0,,0,0,0,0,0,0,,0,TOX26460,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
655
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX10787,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
656
+ ,,,,,,,1,,1,,,TOX31473,O=Cc1ccc(O)c(O)c1O
657
+ 0,0,0,,,0,,0,0,0,0,0,TOX28602,O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1
658
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX12547,CCOc1nc(C(Cl)(Cl)Cl)ns1
659
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25386,C[C@H]1CCC[C@@H](C)N1
660
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7280,CCCCCCCCCCCCCCCCCC#N
661
+ ,0,,0,0,0,0,0,0,,1,0,TOX3997,CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
662
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3190,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
663
+ 0,0,0,0,1,0,0,,0,0,0,0,TOX5454,CC(C)CCOC(=O)C=Cc1ccccc1
664
+ 0,0,1,,,0,,1,0,0,0,1,TOX26810,Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
665
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25850,C[N+](C)(C)CC(O)CC(=O)[O-]
666
+ 0,0,,0,0,0,,,0,,0,1,TOX28852,C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
667
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1366,Cc1ccc(NC(N)=O)cc1
668
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX18798,CCOc1ccccc1OCC
669
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9281,CCCCCCCCCCCc1ccccc1
670
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24241,CCCCC(C)C(=O)O
671
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX13332,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
672
+ 0,,0,,,0,,,0,0,0,1,TOX28140,COc1cc(C=O)cc2c1[C@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O
673
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX27059,CCCC(=O)c1ccccc1
674
+ 0,0,0,0,,0,0,,0,0,0,0,TOX4880,C1CCC2OC2C1
675
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX15481,CC(=O)CCc1ccc(OC(C)=O)cc1
676
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX29369,O=c1c(O)c(O)c1=O
677
+ 0,0,0,1,,0,0,0,0,0,1,0,TOX26665,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
678
+ 0,0,1,0,1,0,0,,0,0,,0,TOX26663,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
679
+ 0,0,0,0,0,0,,0,0,0,,0,TOX26662,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1
680
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26484,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1
681
+ 1,1,0,0,0,0,0,0,0,0,0,0,TOX4676,C=CC(=O)OCCCC
682
+ ,,,,,,,0,,0,,,TOX31412,Cc1ccc(-c2ccccc2C#N)cc1
683
+ 0,0,1,,0,0,0,1,0,0,,0,TOX21623,O=C(Nc1ccccc1)c1ccccc1I
684
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6130,CCC[N+](CCC)(CCC)CCC
685
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX2734,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
686
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1648,CC(=O)CCC(=O)O
687
+ 0,0,0,1,0,0,0,0,0,0,0,0,TOX25676,Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl
688
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2590,Nc1ccc(C(=O)NCC(=O)O)cc1
689
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX928,[Ni+2]
690
+ 1,0,0,,0,0,0,,0,,0,0,TOX28623,CCCCCCCCCCCCCCCCCC(=O)O[AlH3](O)O
691
+ 0,0,0,,,0,0,,0,,0,0,TOX3463,NC(Cc1ccccc1)C(=O)O
692
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1914,CC(=O)CCC(C)C
693
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21366,COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
694
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21368,CCC1(C)NC(=O)NC1=O
695
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25328,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
696
+ 0,0,1,,0,0,0,,0,,0,,TOX5926,CC(=O)C=Cc1ccc2c(c1)OCO2
697
+ ,,0,0,0,0,0,0,0,0,0,0,TOX5924,O=Cc1ccc2c(c1)OCO2
698
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6967,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1
699
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX25321,CC(CNC1CCCCC1)OC(=O)c1ccccc1
700
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1122,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
701
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX24268,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
702
+ 0,0,0,0,1,,0,0,0,0,0,0,TOX3254,Cc1ccccc1OCC(O)CO
703
+ ,0,0,,,0,0,0,0,0,0,0,TOX3252,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
704
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX29341,CC[Ge](Cl)(CC)CC
705
+ 0,1,1,,1,1,,,1,0,,1,TOX27347,CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12
706
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX11294,CCOCC(=O)O
707
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX27517,CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC
708
+ ,,,,,,,0,,0,,,TOX31430,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
709
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX21917,OCCN(CCO)CCN(CCO)CCO
710
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1597,CCCCCCC=O
711
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25618,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
712
+ 0,0,0,1,,0,0,,0,0,,0,TOX25615,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
713
+ 0,0,0,0,0,0,0,,0,0,,0,TOX901,O=C(O)CCl
714
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX902,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
715
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28989,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
716
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1666,CCCCCCCCCCCCCC(=O)O
717
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX1668,O=C(O)C(Br)(Br)Br
718
+ 0,0,0,1,0,0,0,0,0,0,0,0,TOX7797,CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC
719
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX279,C=C(C)CCl
720
+ 0,0,1,1,0,0,0,0,0,0,0,0,TOX12493,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
721
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX7899,Cc1cccc(S(=O)(=O)[O-])c1C
722
+ 0,0,0,0,0,0,1,0,0,0,,0,TOX24206,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1
723
+ 0,0,,0,0,0,0,0,0,,0,0,TOX6309,Cc1cc(C)cc(N)c1
724
+ 0,0,0,0,0,0,0,,0,,,0,TOX25552,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-]
725
+ 0,,0,,0,,0,,0,,0,,TOX14773,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1
726
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX29322,CCCC[n+]1cccc(C)c1.O=S(=O)([O-])C(F)(F)F
727
+ 0,0,,0,0,0,0,1,0,0,0,0,TOX28563,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
728
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26110,Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
729
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX8010,CCOC(=O)CC([O-])C(=O)OCC
730
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9302,CCCCCC(CO)CCC
731
+ 0,0,0,0,0,0,0,1,0,0,,0,TOX6174,C=CCN(CC=C)CC=C
732
+ 0,,,,,0,,,0,,,1,TOX26880,COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4
733
+ ,,,0,,0,0,0,0,0,,0,TOX5534,Cc1coc2c1CCC(C)C2
734
+ 0,0,1,0,0,0,0,1,0,0,0,0,TOX2082,CC(=O)Nc1ccccc1O
735
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3938,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC
736
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX527,O=NN1CCN(N=O)CC1
737
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21328,CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
738
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6564,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
739
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5963,CCCSC(=O)Cl
740
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26561,NCc1ccccc1Sc1ccccc1CO
741
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX1309,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
742
+ ,,,,,,,0,,0,,,TOX25820,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
743
+ 0,0,1,0,0,0,0,1,0,0,1,0,TOX1304,NCCS(=O)(=O)O
744
+ 0,0,0,,0,0,0,0,0,0,,0,TOX24958,C[Si](C)(C)O[Si](O)(O)O
745
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25576,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1
746
+ 0,,0,0,1,0,,,0,,1,,TOX18887,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
747
+ 0,0,0,0,0,0,0,,0,,0,0,TOX3743,CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1
748
+ 0,0,0,,0,0,0,0,0,0,0,0,TOX3748,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1
749
+ 1,1,0,,1,,0,,0,0,0,0,TOX26677,CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1
750
+ 0,0,0,0,0,0,0,0,0,0,1,,TOX21680,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl
751
+ 0,0,1,0,1,0,0,0,0,0,,0,TOX22080,CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1
752
+ 0,0,0,,,0,,,,,,,TOX20243,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
753
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX24563,O=[PH]1Oc2ccccc2-c2ccccc21
754
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24561,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
755
+ 0,0,0,0,1,0,0,,0,,0,0,TOX21046,CC#CCC(C)[C@H](O)/C=C/C1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O
756
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26096,CN(C)CCc1ccc(O)cc1
757
+ ,0,,0,0,0,0,,0,,0,1,TOX26898,COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC
758
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX26324,CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
759
+ 0,0,1,1,0,0,,1,0,1,1,0,TOX6572,CC(C)(C)NSc1nc2ccccc2s1
760
+ 0,0,0,,,0,,,0,1,,,TOX15180,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
761
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX7586,C=C(C)C(=O)OCC[N+](C)(C)C
762
+ 1,0,0,0,0,1,0,0,0,0,0,0,TOX1188,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
763
+ 1,0,0,,,0,,,0,,0,0,TOX2630,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
764
+ 0,0,0,0,0,0,,0,0,0,0,0,TOX2636,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
765
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX25770,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
766
+ 0,0,0,0,1,0,0,,0,,,0,TOX25774,CC(C)NC(C)Cc1ccc(I)cc1
767
+ ,,1,,0,0,0,,0,0,1,0,TOX13008,O=C=Nc1ccc(Cl)c(Cl)c1
768
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX12358,CCNC(=O)NC(=O)/C(C#N)=N/OC
769
+ 0,0,1,,1,0,0,,0,,,0,TOX12359,Cc1cc(C2CC2)nc(Nc2ccccc2)n1
770
+ 0,0,0,0,1,0,0,,0,0,0,1,TOX17208,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
771
+ 1,0,1,,0,0,0,0,0,0,0,0,TOX5536,S=c1[nH]c2ccccc2[nH]1
772
+ 0,0,0,0,,,0,1,0,0,0,0,TOX6849,OC/C=C/CO
773
+ 0,0,1,1,,,0,1,0,,1,0,TOX11458,OCc1c[nH]c2ccccc12
774
+ 0,0,,,,0,0,0,0,0,0,0,TOX22356,c1ccc(CCCc2ccccn2)cc1
775
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25342,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
776
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1530,O=C1CCCCC1Cl
777
+ 0,0,0,1,0,0,0,0,0,0,0,0,TOX27855,O=C(c1ccccc1)c1ccccc1O
778
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25984,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
779
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX25989,CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
780
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX3395,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C(CC(C)C)NC=O
781
+ 1,1,0,0,1,1,0,,0,,0,0,TOX563,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
782
+ 0,0,0,1,,0,0,,0,,1,0,TOX561,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@H]3[C@H]3O[C@@H]43)[C@@]1(Cl)C2(Cl)Cl
783
+ 0,0,,,0,0,,,,0,,0,TOX25181,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
784
+ 1,1,0,,1,1,0,0,0,0,1,1,TOX2377,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
tox21/tox21.csv ADDED
The diff for this file is too large to render. See raw diff
 
tox21/train.csv ADDED
The diff for this file is too large to render. See raw diff
 
tox21/valid.csv ADDED
@@ -0,0 +1,784 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ NR-AR,NR-AR-LBD,NR-AhR,NR-Aromatase,NR-ER,NR-ER-LBD,NR-PPAR-gamma,SR-ARE,SR-ATAD5,SR-HSE,SR-MMP,SR-p53,mol_id,smiles
2
+ 0,0,0,0,0,0,0,,0,0,,0,TOX21728,CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1
3
+ 0,0,1,0,,0,0,1,0,0,1,,TOX957,Nc1ccc(N)c([N+](=O)[O-])c1
4
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5641,Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
5
+ 0,0,0,1,0,0,,1,0,0,,0,TOX12376,COCC(C)N(C(=O)CCl)c1c(C)csc1C
6
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25533,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
7
+ ,,,,,,,0,,0,,,TOX28630,O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO
8
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX4284,COCC(C)O
9
+ 0,,,1,0,,0,,0,1,0,,TOX25447,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
10
+ 0,,0,0,0,0,0,0,0,0,0,0,TOX26644,O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12
11
+ 0,0,0,,0,0,0,,0,0,0,0,TOX27267,Cc1nc(C)nc(N2C[C@H](C)N(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1
12
+ 0,0,1,,1,0,0,0,1,0,0,0,TOX3951,CC1=C(C(=O)Nc2ccccc2)SCCO1
13
+ 0,0,1,,1,0,,0,0,1,,0,TOX3950,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
14
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21080,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC
15
+ 0,0,,1,,,0,,0,0,1,0,TOX27870,O=C(c1ccccc1)c1cc(Cl)ccc1O
16
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27873,OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
17
+ 0,0,0,,0,0,0,1,1,1,0,1,TOX6262,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
18
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5079,CC(C)CNCC(C)C
19
+ 0,0,1,,1,,,,1,,1,0,TOX2399,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
20
+ 1,1,0,,1,0,0,,0,0,0,0,TOX25254,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
21
+ 0,0,0,,0,,1,,1,1,,1,TOX813,C[Hg]Cl
22
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX818,CN(C)CCN(Cc1cccs1)c1ccccn1
23
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX26504,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
24
+ 0,,1,,,,,0,0,,,1,TOX29086,Clc1ccc2cc3ccccc3cc2c1
25
+ 0,0,0,,0,0,,,0,1,,0,TOX29082,CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC
26
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX29331,CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
27
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27677,CC1OCCC1=O
28
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27675,CC1CCCC(=O)C1=O
29
+ 0,0,0,,0,0,,,0,,1,,TOX27679,CCCCCc1ccco1
30
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21703,CCCCc1ccc2cccc(S(=O)(=O)[O-])c2c1
31
+ 0,0,1,0,0,0,0,0,0,0,,0,TOX21708,Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1
32
+ 0,0,,0,0,0,0,,0,,0,0,TOX2803,NC(=O)OCC(O)COc1ccc(Cl)cc1
33
+ 0,0,0,0,,0,,,0,0,,1,TOX2808,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
34
+ 0,0,0,0,0,0,0,,0,0,,0,TOX6074,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
35
+ 0,,0,0,,,0,0,0,0,0,0,TOX2947,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
36
+ 0,0,0,0,1,,0,,0,,0,0,TOX2946,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
37
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1769,CC(=O)/C=C/C1=C(C)CCCC1(C)C
38
+ 0,,0,0,,,,0,0,,1,,TOX25889,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
39
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX24939,COc1c(Br)cc(Br)c(C)c1Br
40
+ ,,,,,,,,,0,,,TOX25083,Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
41
+ 0,0,0,0,0,0,0,,0,0,,1,TOX24728,O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
42
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX3546,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
43
+ 0,0,1,,1,0,0,0,1,0,0,0,TOX29366,COC(=O)c1ccc(CBr)cc1
44
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX151,CC(=O)OCc1ccccc1
45
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26262,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
46
+ 0,0,0,,,0,0,0,,0,,0,TOX26267,CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21
47
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27243,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C
48
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27244,OCCCC1CCCCC1
49
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6059,N#CCCC#N
50
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6240,CCC(=O)/C=C/C1C(C)=CCCC1(C)C
51
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX703,NN
52
+ 0,,0,0,0,0,0,0,0,0,0,0,TOX28847,CCC(=O)OC1(c2ccccc2)CCN(C)CC1
53
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4878,N#CC1(O)CCCCC1
54
+ 1,0,0,0,0,0,0,,0,,0,0,TOX25759,CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
55
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27659,CCCCCC=CCC(=O)OC
56
+ 0,0,1,0,,0,0,,0,0,0,0,TOX27385,COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1
57
+ 0,,,0,0,0,,0,0,0,,0,TOX27383,O=C([O-])c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1
58
+ 0,0,0,0,0,0,0,1,0,,,0,TOX27034,CC/C=C\CC/C=C/C(OCC)OCC
59
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27037,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
60
+ 0,0,0,0,1,0,0,0,0,0,0,1,TOX2828,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
61
+ 0,0,0,0,0,0,0,0,0,,,0,TOX5609,COC=O
62
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26921,CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccc(O)cc1
63
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX22232,CC(CC=O)CCCC(C)(C)O
64
+ 0,0,,,,,,,,,1,,TOX25860,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
65
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX25862,CCN(CC)CCNC(=O)COc1ccc(OC)cc1
66
+ 1,1,0,0,1,1,0,0,0,0,1,,TOX25867,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
67
+ 0,0,0,0,1,,0,,0,0,0,0,TOX28925,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1
68
+ 1,0,0,0,,0,0,,0,,0,0,TOX28923,CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
69
+ 0,,1,,1,,1,0,0,1,1,,TOX21629,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1
70
+ ,,,,,,,,,0,,,TOX12378,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
71
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX9108,C[N+](C)(C)C
72
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3293,CN1C(=O)CC(C)(c2ccccc2)C1=O
73
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX29382,CCN(CC)CCNC(=O)c1ccc(N)cc1
74
+ 0,0,1,0,0,0,0,,0,,,1,TOX29389,O=c1c(=O)c2cccc3cccc1c32
75
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX5591,CN(CCO)CCO
76
+ 0,0,0,,0,0,0,0,0,0,,0,TOX22005,CCCCCCCCCCCCCC(=O)OCC(O)CO
77
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX9169,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC
78
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24877,CCC(=O)Nc1cccc(N)c1
79
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28719,CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N
80
+ 0,0,1,,0,0,,,0,,,0,TOX27830,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
81
+ 0,0,1,0,1,,0,,0,0,,0,TOX5037,CCN(CC)c1cccc(O)c1
82
+ 0,0,,0,0,0,0,1,0,0,0,,TOX5895,Nc1ccc(Nc2ccccc2)cc1
83
+ 0,0,0,0,0,,0,0,0,0,,0,TOX3883,Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1
84
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3089,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
85
+ ,,,,,,,0,,0,,,TOX25670,CC1(C)CO[C@@H](CC(=O)O)CN1
86
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX21299,CCCCCCC1(C)CCC(=O)O1
87
+ 0,,1,,,0,,,,,1,1,TOX20362,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
88
+ ,,,,,,,0,,0,,,TOX2610,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
89
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2906,CC(C)(CO)[C@@H](O)C(=O)NCCCO
90
+ 0,0,0,0,0,0,,0,0,0,,0,TOX26942,CNCCCN1c2ccccc2CCc2ccccc21
91
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX14227,CCC(C)OC(=O)N1CCCCC1CCO
92
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7343,CC(C)(C)c1ccc(C=O)cc1
93
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3508,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C
94
+ 1,1,0,,1,,0,0,0,0,0,0,TOX3502,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
95
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24469,NCCOS(=O)(=O)O
96
+ 0,0,0,0,,,0,1,0,0,0,0,TOX13445,CN(C)CCCNCCCN
97
+ 0,0,0,0,0,0,,,0,1,,1,TOX26225,O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O
98
+ 0,0,,,1,0,0,,1,,1,0,TOX26220,CC(NNC(=O)c1ccccc1)c1ccccc1
99
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4051,CC(C)OP(C)(=O)OC(C)C
100
+ 0,,0,0,0,0,,,0,,,,TOX5328,O=C1OC2(c3ccc([O-])cc3Oc3cc([O-])ccc32)c2ccccc21
101
+ ,,,,,,,,,0,,,TOX31508,COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
102
+ 0,0,1,0,,0,,0,0,0,1,,TOX28883,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
103
+ ,,,,,,,,,0,,,TOX31640,CC(C(O)c1ccccc1)N(C)C/C=C/c1ccccc1
104
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX28771,CO[C@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@H]21
105
+ ,,,,,,,1,,,,,TOX2866,CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
106
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26699,CC(C)NCC(O)c1ccccc1Cl
107
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX26697,C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
108
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX20342,CCC1COC(=O)O1
109
+ 0,0,0,0,,0,1,0,0,0,0,0,TOX20699,O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
110
+ ,0,0,,0,0,,0,0,0,0,0,TOX28962,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
111
+ 0,0,1,,1,0,0,1,1,0,1,0,TOX24994,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O
112
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7361,CC(C)(CO)COC(=O)C(C)(C)CO
113
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27952,CC(=O)C=CC1=C(C)CCCC1(C)C
114
+ 0,0,0,0,1,,0,0,0,0,0,0,TOX25828,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C
115
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX4553,NC(=O)N=NC(N)=O
116
+ 1,0,1,,1,0,0,1,1,0,,0,TOX4554,COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1
117
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7092,CCOC(=O)CC(C)=O
118
+ 0,0,,,1,1,0,,0,0,1,0,TOX2527,CCCOC(=O)c1ccc(O)cc1
119
+ 0,0,0,,1,0,0,0,0,0,0,0,TOX2528,CCOC(=O)c1ccc(O)cc1
120
+ 0,,0,0,0,,,,0,,0,1,TOX25318,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
121
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4038,OCC(Cl)CCl
122
+ ,,,,,,,0,,0,,,TOX31567,Cc1ccc(C(C)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)cc1.OCCNCCO
123
+ 0,0,,1,,0,1,,0,0,1,,TOX20757,CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
124
+ 0,0,1,,1,0,1,,1,0,0,0,TOX20751,CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
125
+ 1,0,1,,1,1,0,0,0,0,1,0,TOX24836,O=C(c1ccc(O)cc1)c1ccc(O)cc1O
126
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21809,O=S(=O)(O)NC1CCCCC1
127
+ 0,0,,0,,0,0,1,0,0,,0,TOX4701,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
128
+ 0,0,0,,1,0,0,0,0,0,0,0,TOX4702,CC(C)(C)c1ccc(OCC2CO2)cc1
129
+ 0,0,,,0,0,,0,,1,,,TOX28579,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
130
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX18725,CCCCCCCCCCCCCCBr
131
+ 0,0,1,0,0,0,0,,0,,,0,TOX28758,c1ccc2c(CCC3CCNCC3)c[nH]c2c1
132
+ 0,0,,,1,0,0,0,0,0,0,,TOX28755,CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
133
+ 0,0,0,0,1,0,0,1,0,0,1,0,TOX328,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
134
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX29006,CNC(=N)NC(=O)Nc1c(C)cccc1C
135
+ 0,0,0,,0,0,,,0,,0,0,TOX29003,CC(C(=O)O)c1ccc(C2CCCCC2)c2ccccc12
136
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27525,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21
137
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX27363,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
138
+ 0,0,0,,,0,,,0,0,,0,TOX27364,O=C(N[C@H](c1ccccc1)[C@@H]1CN2CCC1CC2)c1c(Cl)ccc(C(F)(F)F)c1Cl
139
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26419,CCC(=O)Nc1ccc(O)cc1
140
+ 0,1,0,0,,,,0,1,0,,,TOX25807,Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1
141
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX12535,CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1
142
+ 0,0,1,,1,0,0,0,0,0,1,0,TOX26770,CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
143
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26779,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
144
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4012,Brc1ccc(Br)cc1
145
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27138,CC(C)(C)c1ccccc1
146
+ 0,0,0,0,0,0,0,0,0,1,0,0,TOX27428,CCOC(=O)COc1ccc(C)cc1
147
+ ,,,,,,,,,0,,,TOX31604,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC
148
+ ,,,,,,,,,0,,,TOX31609,CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC
149
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX24433,O=C1CCCC(=O)C1
150
+ 0,0,0,0,,0,0,,0,,0,0,TOX28512,C/C(=C(\CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
151
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX25147,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1
152
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4449,C=CCNC(N)=S
153
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1842,ON=C1CCCCC1
154
+ 0,0,,,0,0,,0,0,0,0,0,TOX23938,O=C(O)c1ccccc1C(=O)OCc1ccccc1
155
+ 0,,1,0,0,0,0,0,0,,,0,TOX29061,CCC1(c2cnc[nH]2)Cc2ccccc2C1
156
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX29063,CCCn1cc[n+](C)c1
157
+ 0,0,,0,0,0,0,0,0,0,,0,TOX22574,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
158
+ 0,0,,,0,0,,0,0,1,,,TOX11089,O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
159
+ 0,0,,,1,0,,1,0,0,0,0,TOX27303,NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1
160
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26434,O=C(CS(=O)Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
161
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27424,O=C1CCCCC1C1CCCCC1
162
+ 0,,1,,,0,0,1,0,0,1,0,TOX1214,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
163
+ ,,,,,,,0,,0,,,TOX26505,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
164
+ ,,,,,,,0,,0,,,TOX31545,CC(C)CCCC(C)NCCC(C)C
165
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21529,CC(=O)Nc1ccc(S(N)(=O)=O)cc1
166
+ 0,0,0,0,1,0,0,,0,0,,0,TOX4599,c1ccc(CSCc2ccccc2)cc1
167
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28651,CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1
168
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24484,CC(C)CCCCCCN
169
+ 0,0,0,0,0,0,0,,0,,0,0,TOX2565,C=CCN1C(=O)C(CC(C)C)NC1=S
170
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX648,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
171
+ 0,0,0,0,0,0,,,0,0,,0,TOX25359,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
172
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX12511,CCN1CN(CC)CN(CC)C1
173
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25350,NCC1CCC(C(=O)O)CC1
174
+ ,,,,,,,0,,0,,,TOX31548,CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1
175
+ 0,0,0,0,0,0,0,0,0,1,0,0,TOX28821,CCN(CC)CCc1c[nH]c2ccccc12.CCN(CC)CCc1c[nH]c2ccccc12
176
+ 0,0,0,0,0,0,0,,0,,0,0,TOX28536,CCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1
177
+ 0,0,1,1,0,0,0,,0,,0,0,TOX25160,O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1
178
+ 0,1,,,,1,1,1,,1,,1,TOX1150,CC(=O)O[Hg]c1ccccc1
179
+ ,,,,,,,0,,0,,,TOX23913,COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-]
180
+ 0,,0,0,0,0,,1,0,0,,0,TOX365,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
181
+ 0,1,0,,0,0,1,1,1,,0,1,TOX368,COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1
182
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24811,Cc1cc(Cl)ccc1/N=C/N(C)C
183
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX26188,NNC(=O)CP(=O)(c1ccccc1)c1ccccc1
184
+ 0,0,1,,1,0,0,,0,,0,0,TOX26182,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1
185
+ 0,0,0,,0,0,0,,0,0,,0,TOX27324,OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1
186
+ 0,,0,,,0,,0,,0,,1,TOX20678,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
187
+ 1,0,1,1,0,0,,1,0,0,,0,TOX26454,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
188
+ 0,,0,,0,0,,1,,0,1,0,TOX26456,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
189
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX27587,CC/C=C\CCCCCO
190
+ 0,0,0,,,0,0,0,0,,,0,TOX1233,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12
191
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1231,Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C
192
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28495,CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
193
+ 0,0,1,0,0,0,0,1,0,0,0,0,TOX21987,O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1
194
+ 0,0,0,,0,0,0,0,0,0,,0,TOX24355,c1ccc(CNCc2ccccc2)cc1
195
+ 0,0,0,0,0,0,0,,0,,0,0,TOX28677,COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC
196
+ 0,0,0,0,0,0,0,,0,,,1,TOX28672,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1
197
+ 0,0,0,0,,0,0,1,0,0,,,TOX27910,CCCCCC[n+]1ccccc1
198
+ 0,0,,0,,0,,0,0,0,0,0,TOX27915,CCCC[N+]1(C)CCCC1.N#CN=C=[N-]
199
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX27918,CCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
200
+ 0,0,0,0,0,0,0,,0,,0,0,TOX2762,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
201
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3495,C[n+]1ccccc1/C=N/O
202
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3054,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
203
+ 0,0,0,0,0,0,,0,0,0,0,0,TOX6512,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC
204
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6513,O=C1NC(=O)C2CC=CCC12
205
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6516,O=C1OC(=O)C2CC=CCC12
206
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6515,O=C1OC(=O)C2CCCCC12
207
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX14930,CCOP(=O)(SC(C)CC)N1CCSC1=O
208
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX5726,Nc1ccccc1[N+](=O)[O-]
209
+ ,,,,,,,1,,0,,,TOX1397,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
210
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX14490,N#CN
211
+ 0,0,0,,0,0,,,0,,1,,TOX28580,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
212
+ ,,,,,,,0,,0,,,TOX28581,C[N+]1(CCF)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
213
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX28582,COC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@H]1C
214
+ 1,1,,,0,0,0,0,0,0,0,0,TOX384,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
215
+ 0,0,0,1,,,0,0,0,,1,0,TOX28583,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
216
+ 0,0,0,,1,1,0,,0,0,1,0,TOX380,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1
217
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX12878,CC(O)CC(C)O
218
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26614,FCOC(C(F)(F)F)C(F)(F)F
219
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26613,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
220
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX26610,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
221
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4254,c1ccc2c(c1)ccc1ccccc12
222
+ 1,1,0,,1,1,0,,0,0,,0,TOX26478,C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
223
+ 0,0,0,,0,0,,,1,,0,0,TOX26479,CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O
224
+ ,,,,,,,0,,0,,,TOX31447,CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O
225
+ ,,,,,,,,,0,,,TOX31445,O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F
226
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX28477,CC[N+]1(C)CCCC1.F[B-](F)(F)F
227
+ 0,0,1,1,,1,,1,1,,,1,TOX28479,Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2
228
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27709,CC1CCC(=O)C1=O
229
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28619,CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1
230
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX6499,NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1
231
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX6496,CC(=O)OC(C)(C)C1CC=C(C)CC1
232
+ 0,,0,,0,,,1,0,0,,,TOX12558,CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C
233
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25465,CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@@H]2[C@@H]1O
234
+ 0,0,0,0,0,0,,,0,,,0,TOX25467,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
235
+ 0,0,0,0,0,0,0,0,0,0,1,0,TOX25462,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
236
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25469,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
237
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3618,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
238
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26281,Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O
239
+ ,,,,,,,,,0,,,TOX26283,CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1
240
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26861,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
241
+ 0,0,0,0,0,0,0,,0,,,0,TOX28865,Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1
242
+ 0,0,0,,0,0,,,0,0,0,0,TOX28863,CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1
243
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2130,O=Cc1ccc(Cl)cc1Cl
244
+ 0,0,,,,0,0,0,0,0,,0,TOX24704,CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C
245
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26491,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1
246
+ ,,,,,,,0,,0,,,TOX31559,CC(C)C(=O)Nc1cccc(C2CN3CCSC3=N2)c1
247
+ 1,1,0,0,,0,0,1,0,0,0,0,TOX29323,CC[n+]1ccccc1
248
+ ,,,,,,,0,,0,,,TOX31466,CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1
249
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21613,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1
250
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24132,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1
251
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX959,Cc1ccc([N+](=O)[O-])cc1N
252
+ 1,1,0,,1,1,0,,0,,,0,TOX28638,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
253
+ 0,0,,0,0,0,0,,0,,0,0,TOX25443,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
254
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25440,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
255
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX3986,[C-]#N.[Cu+]
256
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7749,CC(C)(C)C(=O)CCl
257
+ 0,0,0,0,0,0,0,,0,,0,0,TOX3183,COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O
258
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX3672,COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1
259
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3674,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
260
+ 0,0,0,0,0,0,,1,,0,0,0,TOX29143,Clc1cc(Cl)nc(Cl)n1
261
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX29147,CC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F
262
+ 0,0,0,,0,0,,,0,,1,0,TOX5307,CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC
263
+ 0,0,0,0,0,0,0,0,0,,0,0,TOX6913,CCCCCCCCCCCC
264
+ 0,0,1,1,,0,,1,0,0,1,0,TOX22137,Cc1oc(C)c(C(=O)Nc2ccccc2)c1C
265
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9299,CCCCCCCCCCCCCCCCCCOCCO
266
+ 0,,1,,1,,,,,,,,TOX3868,CC1(C)CNC(=NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1
267
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX3864,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
268
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28154,CCCc1ccc(N)cc1
269
+ 0,,,,0,,,,,,1,1,TOX17186,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
270
+ 0,0,1,0,,0,0,0,0,0,,0,TOX2111,CCC(=O)Nc1ccc(Cl)c(Cl)c1
271
+ 0,0,0,0,0,0,0,,0,,0,0,TOX28520,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@H]12
272
+ 0,0,0,0,0,0,,0,0,0,0,0,TOX14723,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1
273
+ 0,0,0,,0,0,0,0,0,0,0,0,TOX24808,CC(C)(C)c1ccc(CCC=O)cc1
274
+ 0,0,,,,0,0,1,0,1,,0,TOX26651,COc1ccc(-c2cc(=S)ss2)cc1
275
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21580,N#CCNCC#N
276
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27296,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21
277
+ ,0,0,0,1,0,0,0,0,0,,0,TOX27930,CC[S+](C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
278
+ ,,,,,,,,,0,,,TOX31409,CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCCN)cccc2o1
279
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25603,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
280
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX25937,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
281
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX3476,CC(C)NCC(O)COc1cccc2[nH]ccc12
282
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX3471,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
283
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24320,CCNCC
284
+ 0,0,0,0,0,0,,,0,0,0,0,TOX7768,C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2]
285
+ 0,0,0,0,,0,0,0,0,0,,0,TOX24513,CC(CCO)CCCC(C)(C)O
286
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX206,CCCCCl
287
+ 0,,,,0,0,,,1,,,1,TOX1285,O=[N+]([O-])/C=C/c1ccccc1
288
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX12488,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C
289
+ 0,0,0,,,0,0,1,0,,1,0,TOX14085,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
290
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX1334,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
291
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX13058,Nn1cnnc1
292
+ 0,0,1,0,0,0,0,1,0,0,0,0,TOX24215,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC
293
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX24217,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
294
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX28177,CC(C)C(=O)c1ccccc1
295
+ 0,0,0,0,0,0,0,,0,,0,0,TOX3225,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
296
+ 0,0,1,0,0,0,0,0,0,,,0,TOX12675,CCCSP(=S)(OCC)Oc1ccc(SC)cc1
297
+ 0,0,,0,0,0,0,,0,,0,0,TOX26106,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
298
+ 1,0,0,0,0,0,0,,0,0,1,0,TOX4947,BrCC(Br)C1CCC(Br)C(Br)C1
299
+ 0,0,0,0,0,0,0,1,1,0,0,0,TOX4940,N#CC(Br)Br
300
+ 0,0,0,0,1,,0,,0,0,,0,TOX8022,BrCc1cccc(Oc2ccccc2)c1
301
+ ,,,,,,,0,,0,,,TOX31421,CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
302
+ 0,0,0,0,0,0,,,0,,,0,TOX5548,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1
303
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21659,N#Cc1ccc(C(=O)O)cc1
304
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27767,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
305
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX27761,N[C@@H]1C[C@H]1c1ccccc1
306
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27760,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1
307
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX20236,O=c1cc(CO)occ1O
308
+ 0,0,1,0,0,0,0,,0,,0,0,TOX25956,C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4[n-]c(cc5nc(cc1[n-]2)c(C)c5CC)c(C)c4C(=O)[O-])C(CCC(=O)[O-])C3C.[Cu+2]
309
+ 0,0,0,0,1,0,0,,0,,0,0,TOX25950,CC(C)C[C@H](CN)CC(=O)O
310
+ 0,0,0,,,0,,,0,0,1,1,TOX25953,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
311
+ ,,0,0,,0,0,0,0,0,0,0,TOX5053,CCCCC(CC)CNCC(CC)CCCC
312
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX1028,CCN(CC)N=O
313
+ 0,,1,,0,1,,,0,1,1,1,TOX266,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
314
+ 0,,,1,,,,1,,,1,,TOX29109,CCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F
315
+ 0,0,0,0,,0,0,1,0,0,0,0,TOX29108,CCCCCCn1cc[n+](C)c1.F[B-](F)(F)F
316
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX29107,CCCn1cc[n+](C)c1.F[B-](F)(F)F
317
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX29103,CCCn1cc[n+](C)c1C
318
+ 0,1,0,0,1,1,0,,0,,0,0,TOX26593,CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(/C)CCC=C(C)C
319
+ 0,0,0,0,,0,0,1,0,0,0,0,TOX28992,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
320
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24947,C=CC(=O)N1CCOCC1
321
+ 0,0,0,0,1,1,0,1,0,0,0,0,TOX16541,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
322
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX25547,CCCc1ncc(C[n+]2ccccc2C)c(N)n1
323
+ 0,0,0,,0,0,0,,0,,,0,TOX25544,C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1.C[C@H](O)C(=O)O
324
+ 0,0,0,0,0,,0,0,0,0,0,0,TOX3205,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
325
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX27110,CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
326
+ 0,0,,1,,1,0,,,0,,0,TOX24519,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C
327
+ ,,,,,,,,,0,,,TOX26422,N[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1
328
+ 0,0,0,0,,0,0,,0,,0,0,TOX26169,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
329
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26166,N=C(N)NCC1COc2ccccc2O1
330
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26163,CCNC(=O)NCc1cccc(Cl)c1
331
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5567,COC(=O)c1ccccc1N
332
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27780,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1
333
+ ,,,,,,,0,,0,,,TOX27788,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
334
+ 0,0,0,0,,0,0,1,0,0,0,0,TOX14165,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
335
+ 0,0,0,1,,0,,,0,,,1,TOX28698,O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1
336
+ 0,0,0,0,0,0,1,,0,0,0,0,TOX28699,CCO[C@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
337
+ 0,0,0,,0,0,0,,0,,0,0,TOX28692,CCCCCCCCCC(=O)N[O-]
338
+ 0,,,,0,0,,,1,,,0,TOX3693,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
339
+ 0,0,0,0,0,0,,0,0,0,0,0,TOX3690,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
340
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX21075,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
341
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX24552,CC(=O)O[AlH3](O)OC(C)=O
342
+ 0,,,,,,,,0,0,,1,TOX21070,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
343
+ 0,0,0,0,0,0,0,1,0,0,,0,TOX25975,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
344
+ 0,0,0,,,0,0,1,0,1,1,1,TOX243,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
345
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX244,NNC(N)=O
346
+ 0,0,0,,1,0,,,0,0,,0,TOX29121,O=Cc1cc(O)ccc1Br
347
+ 0,0,0,,0,0,0,0,0,1,,0,TOX29128,COS(=O)(=O)C(F)(F)F
348
+ 0,0,0,,,0,0,1,0,0,1,0,TOX25205,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
349
+ 0,0,0,,0,0,,,0,0,0,0,TOX12832,O=C(O)C(Br)CBr
350
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7595,CCCCCCCCS(=O)(=O)[O-]
351
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7598,CC(C)OB(OC(C)C)OC(C)C
352
+ 0,0,,,0,0,0,,0,0,0,0,TOX7841,CC(C)CCCCCOC(=O)CS
353
+ 0,0,0,,0,0,,,0,1,,,TOX12649,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
354
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX1193,CC(C)NCC(O)c1ccc2ccccc2c1
355
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27040,CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Zn+2]
356
+ 0,0,,0,0,0,0,,0,,0,0,TOX25789,CNC(=O)OCC[N+](C)(C)C
357
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25568,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
358
+ 1,0,0,0,0,0,0,0,0,0,0,0,TOX3590,C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1
359
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21847,CCCCOC(=O)CCCCCCCCC(=O)OCCCC
360
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28648,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1
361
+ 0,0,0,,0,0,,1,0,1,0,0,TOX4902,CN1CSC(=S)N(C)C1
362
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7454,CC(=O)CC(=O)N(C)C
363
+ 0,0,0,0,1,0,0,,0,,0,0,TOX26146,C[C@@H](Cc1ccccc1)N(C)C
364
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27547,COC(CC(C)CCCC(C)(C)O)OC
365
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX4431,CSC(C)(C)/C=N\O
366
+ 0,0,,0,,,0,,0,0,,0,TOX27846,CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-]
367
+ 0,0,0,0,,0,0,1,0,0,,0,TOX27847,CCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
368
+ 0,0,,0,0,0,0,,0,0,0,0,TOX27848,C[n+]1ccn(CCO)c1
369
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25195,CCCN(CCC)CCc1cccc2c1CC(=O)N2
370
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25196,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
371
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3011,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1
372
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX22503,CCCCOC(CC)OC(C)COC(O)CC
373
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2927,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
374
+ 0,0,0,0,1,1,0,,0,0,,0,TOX26553,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C
375
+ 0,0,0,0,1,1,0,,0,,0,0,TOX26552,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
376
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26084,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1
377
+ 0,0,1,0,0,0,0,1,0,0,0,0,TOX985,O=[N+]([O-])c1cccc2cccnc12
378
+ 0,0,0,0,0,0,0,0,1,0,0,1,TOX634,O=c1[nH]cc(F)c(=O)[nH]1
379
+ ,,,,,,,0,,0,,,TOX26882,CCC(C)C(N)C(=O)O
380
+ 0,0,1,0,0,0,0,,0,0,0,0,TOX4102,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
381
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4107,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1
382
+ 0,0,,,0,,0,0,0,0,,,TOX25863,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
383
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25344,CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](CCCCN)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12
384
+ 0,0,0,0,1,0,0,,0,,0,0,TOX2624,CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN
385
+ 1,1,0,0,1,1,0,0,0,,1,0,TOX2999,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1
386
+ 0,0,1,,,0,0,1,0,0,1,1,TOX1716,Oc1c(Cl)cc(Cl)c(Cl)c1Cl
387
+ 0,0,0,1,,0,0,,0,0,1,,TOX12344,CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
388
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25506,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
389
+ 0,0,0,0,1,0,0,0,0,0,0,0,TOX3572,O=C(Oc1ccccc1C(=O)O)c1ccccc1O
390
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX7007,CCC(=O)OC(=O)CC
391
+ ,,,,,,,0,,0,,,TOX4926,Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
392
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX164,OCC(CO)(CBr)CBr
393
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX5570,CNC(=O)c1ccccc1
394
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6872,CCCCN=C=O
395
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX750,CC(C)CON=O
396
+ 0,0,,0,,0,0,1,0,0,,0,TOX24593,c1ccc(C[n+]2cccc3ccccc32)cc1
397
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24591,CCCCN1C(=O)c2ccccc2C1=O
398
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24599,CCCCCCCCOCCC#N
399
+ 0,0,1,,1,1,0,,1,0,1,,TOX27863,CCCCCOC(=O)c1ccc(O)cc1
400
+ 1,1,0,0,1,1,0,1,0,0,0,0,TOX3380,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
401
+ 0,0,,0,0,0,0,0,0,0,,0,TOX6606,Cc1ccccc1NC(=N)Nc1ccccc1C
402
+ ,,,,,,,1,,0,,,TOX26531,OCc1ccccn1
403
+ 0,0,1,,1,,0,0,1,0,,0,TOX22622,Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
404
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX22190,CCCCCCCCCC[N+](C)(C)[O-]
405
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX4123,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
406
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX2817,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
407
+ 0,0,1,,0,0,,0,0,0,,0,TOX2816,Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12
408
+ 0,0,0,,0,0,0,,0,0,,,TOX2810,CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
409
+ 0,0,,0,0,0,0,,0,,1,0,TOX26637,O=C([O-])c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
410
+ 0,0,0,,0,0,0,,0,0,0,0,TOX6049,C(=C\c1ccccc1)\c1ccccc1
411
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5659,COC(=O)c1ccccc1O
412
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25748,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
413
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24929,CCCCCCCCCCCCSC
414
+ 0,0,0,0,0,0,0,0,0,,0,0,TOX24921,CCCCC(CC)COC(=O)OOC(C)(C)C
415
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX24925,O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
416
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7397,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O
417
+ 0,0,0,1,0,0,0,1,0,1,1,0,TOX3556,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
418
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX141,c1ccc2occc2c1
419
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21521,NCCCN1CCOCC1
420
+ 0,0,0,1,,,,1,0,0,0,0,TOX27272,Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
421
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3947,S=C=S
422
+ 0,0,0,0,0,0,,,0,0,0,0,TOX21097,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
423
+ 0,0,1,,,0,0,1,0,0,,0,TOX28727,Cc1ccc(/C=N/n2c(-c3ccccc3)csc2=S)cc1
424
+ 0,0,1,,0,0,0,0,0,0,0,0,TOX8967,Clc1ccc(C(Cl)(Cl)Cl)cn1
425
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6661,O=CC1CC=CCC1
426
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX802,Nc1nc(N)nc(N)n1
427
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX809,O=S(=O)([O-])CCS
428
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX26042,CCCCCCCCCCCCSCCOCCO
429
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX1234,Cc1cc(C)c(S(=O)(=O)[O-])cc1N=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1O
430
+ 0,0,0,,0,0,,,0,0,1,,TOX21778,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
431
+ 0,0,,0,0,0,0,0,,0,,,TOX2833,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
432
+ 0,0,1,0,,0,0,1,0,1,1,,TOX2837,Oc1c(I)cc(Cl)c2cccnc12
433
+ 0,0,0,,0,0,0,1,0,,0,0,TOX1289,C=C(Cl)CSC(=S)N(CC)CC
434
+ 0,0,,,,,0,1,0,1,1,,TOX1283,C=C1C(C)(C)[C@@]2(Cl)C(Cl)[C@]1(Cl)C(Cl)(Cl)C2(Cl)Cl
435
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1286,c1ccc(C2CO2)cc1
436
+ 0,0,1,0,1,1,0,,0,,,0,TOX28910,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
437
+ ,,,,,,,,,0,,,TOX26244,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1
438
+ 0,0,0,0,0,0,0,,0,,0,0,TOX2659,CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2
439
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX3283,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
440
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX16105,CC(=O)OC1CCCCC1C(C)(C)C
441
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26256,CC(=O)Nc1ccc(OC(C)=O)cc1
442
+ 0,,0,1,,0,,,0,0,,0,TOX22019,CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O
443
+ 0,0,0,0,,0,0,,0,0,,0,TOX27255,CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)c1cc(C(C)(C)O)co1
444
+ 0,0,1,,,0,0,1,0,0,1,0,TOX27254,CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1
445
+ 0,0,,,1,0,0,0,0,0,,0,TOX27259,Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2
446
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27258,CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
447
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24627,On1nnc2ccccc21
448
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX28703,CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1
449
+ 0,0,0,1,0,0,0,,0,,0,0,TOX28701,Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)C(C)N
450
+ 0,0,0,,0,0,0,1,0,0,0,0,TOX27822,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
451
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6235,O=C(O)c1ccc2c(c1)C(=O)OC2=O
452
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX29,C=CC#N
453
+ 0,,0,,0,0,,,0,0,1,0,TOX3368,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
454
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25280,OC(c1ccccc1)(c1ccccc1)C1CCNCC1
455
+ 0,0,0,,0,0,0,0,0,0,0,0,TOX24759,C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C
456
+ 0,0,0,0,0,0,0,0,0,1,0,0,TOX820,Cn1cc[nH]c1=S
457
+ 0,0,,0,0,0,0,0,0,0,,0,TOX3071,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
458
+ 0,0,0,0,1,1,0,0,0,0,0,0,TOX3078,O=C([O-])P(=O)([O-])[O-]
459
+ 0,0,0,0,0,0,0,,0,0,,0,TOX7515,C1=CCC2CC=CC2C1
460
+ 0,0,,,,0,,1,0,1,,0,TOX26069,O=C(Oc1cccc2cccnc12)c1ccccc1
461
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX20295,CCCOC(=O)NCCCN(C)C
462
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26066,Nc1ccc(C(=O)[O-])c(O)c1
463
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX26391,CC(=O)Nc1ncc([N+](=O)[O-])s1
464
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26390,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
465
+ 1,1,0,0,0,0,0,0,0,0,0,0,TOX2857,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO
466
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX25870,CC(=O)N[C@@H](CC(C)C)C(=O)O
467
+ ,,,,,,,0,,0,,,TOX2935,NNc1nnc(NN)c2ccccc12
468
+ 0,0,0,0,0,0,0,,0,,0,0,TOX24654,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
469
+ 0,0,0,,0,0,,,0,,0,,TOX14214,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O
470
+ 0,,0,,,0,,,,,1,,TOX28939,COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]1CO2
471
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX4690,CC(C)(C)OC=O
472
+ 0,0,1,,,0,,1,0,0,,0,TOX12329,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
473
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX105,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O
474
+ 0,,1,,,0,,1,,0,1,0,TOX26309,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
475
+ 0,,0,,,,,,,1,,1,TOX12581,CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
476
+ 1,1,0,1,0,0,,,0,0,,1,TOX14186,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21
477
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX11356,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
478
+ 0,0,1,0,0,0,0,,0,,,0,TOX26239,O=C(NNCNNC(=O)c1ccncc1)c1ccncc1
479
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX7981,CC(C)(C)c1n[nH]c(=S)n(N)c1=O
480
+ ,,,,,,,0,,0,,,TOX31536,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl
481
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24868,CC(=O)Nc1ccc(C)cc1C
482
+ 1,1,0,,1,1,0,,0,,0,0,TOX28898,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
483
+ 0,0,0,,,0,,,0,0,,,TOX28893,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
484
+ 0,0,1,0,0,0,0,,0,0,0,0,TOX1002,CN(N=O)c1ccc([N+](=O)[O-])cc1
485
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28763,CC(COc1ccccc1)NN
486
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9244,C1C[C@H]2[C@@H]3CC[C@H](C3)[C@H]2C1
487
+ 0,0,0,0,0,0,0,0,0,0,1,0,TOX4157,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]
488
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4152,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
489
+ 0,0,0,0,0,0,,1,0,0,1,0,TOX3892,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
490
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX3095,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1
491
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24471,COC(=O)c1cccnc1
492
+ 0,0,0,,1,0,0,0,0,,1,0,TOX9036,CCCCCCCc1ccc(O)cc1
493
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26196,O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12
494
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX5633,Cc1ccc(N)cc1[N+](=O)[O-]
495
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2914,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
496
+ 0,0,0,0,0,0,,0,0,0,0,0,TOX26914,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
497
+ 0,0,0,0,0,0,0,,0,,,0,TOX26917,CCCCC/C=C\CCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
498
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX24981,O=P(O)(O)Oc1ccccc1
499
+ 0,0,1,0,0,0,0,1,0,0,1,0,TOX1793,Oc1cccc2ccccc12
500
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2267,CNC(=O)ON=C(C)SC
501
+ ,,,,,,,,,1,,,TOX25583,Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
502
+ ,,,,,,,0,,0,,,TOX25580,C[C@H](N)[C@H](O)c1cccc(O)c1
503
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX474,O=C1CCc2ccccc2O1
504
+ 0,0,,,0,0,0,0,0,0,0,0,TOX22448,CCCCNc1ccc(C(=O)OCCN(C)C)cc1
505
+ 0,0,0,,0,0,0,,0,,0,0,TOX27169,Cc1ccc(C=O)s1
506
+ ,,,,,,,0,,0,,,TOX31518,O=C(CCCCl)c1ccc(F)cc1
507
+ 0,0,0,,,0,0,1,0,,0,0,TOX24846,O=Cc1ccc(Cl)c([N+](=O)[O-])c1
508
+ ,,,,,,,0,,0,,,TOX31635,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O
509
+ 1,1,0,0,1,1,0,1,0,,1,0,TOX1478,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
510
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX18732,CCOC(=O)CCC(=O)OCC
511
+ ,,,,,,,0,,0,,,TOX31458,O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
512
+ ,,,,,,,0,,0,,,TOX31459,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
513
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX863,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
514
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX3307,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
515
+ 1,1,0,,0,0,0,0,0,0,0,0,TOX3300,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12
516
+ 1,1,0,,1,0,0,,0,,0,0,TOX3302,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
517
+ 0,0,,0,0,0,0,0,0,0,1,0,TOX310,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1
518
+ 0,0,0,,,0,,1,0,0,1,,TOX21248,CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
519
+ 0,,0,,,,,,,,,,TOX27377,CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1
520
+ ,,,,,,,0,,0,,,TOX24107,CC(C)Cc1ccc(CC(=O)O)cc1
521
+ ,,,,,,,0,,0,,,TOX26681,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
522
+ 0,0,0,0,0,0,0,,0,,0,1,TOX26682,CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
523
+ 0,0,0,0,0,0,0,,0,0,,0,TOX26688,Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O
524
+ 0,0,0,1,0,0,0,,0,,0,0,TOX20684,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
525
+ 0,,0,1,1,1,,,0,,1,1,TOX26970,CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O
526
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX27630,CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO
527
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26233,CCOC(=O)NC(O)C(Cl)(Cl)Cl
528
+ 1,1,0,,1,0,0,,0,,,0,TOX2796,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
529
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25833,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
530
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX25832,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
531
+ 0,,1,,,0,0,,0,0,,0,TOX13674,COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1
532
+ 0,,0,,,0,0,,1,,1,,TOX3110,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
533
+ 1,0,,,,,0,0,,0,0,0,TOX25307,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
534
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX22468,CNC(=O)ON=C(CSC)C(C)(C)C
535
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX6547,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
536
+ 0,0,,,0,0,0,0,0,0,0,0,TOX29269,Cc1nc2ccccc2c(=O)o1
537
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX29265,CN(C)c1ccc(CCO)cc1
538
+ ,,,,,,,0,,0,,,TOX31579,N#CSCC(=O)[O-]
539
+ ,,,,,,,0,,0,,,TOX31619,CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C
540
+ 0,0,0,,0,0,0,0,0,0,0,0,TOX1458,O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1
541
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX9207,Cc1cccc[n+]1[O-]
542
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21818,CCC(C)C1CCCCC1=O
543
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25157,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
544
+ ,,,,,,,0,,0,,,TOX25151,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
545
+ 0,0,0,0,,0,0,,,,,,TOX25152,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
546
+ 1,1,0,1,1,1,0,1,0,0,1,1,TOX614,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C
547
+ 0,0,,,1,0,0,,0,0,,0,TOX26400,CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO
548
+ 0,,1,,1,0,0,,1,,1,0,TOX22244,O=C(Nc1ccc(O)cc1)c1ccccc1O
549
+ 0,0,0,0,0,0,0,,0,,0,0,TOX28896,CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
550
+ 0,0,1,0,0,0,0,,0,,0,0,TOX28895,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
551
+ 0,1,0,0,1,1,0,,0,,0,0,TOX26342,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
552
+ 0,0,0,0,,0,,0,,0,,0,TOX25810,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
553
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX654,CC(=O)OC/C=C(\C)CCC=C(C)C
554
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX24363,CCCCCCCCCC(=O)OCC
555
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27941,CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
556
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27940,CCn1cc[n+](C)c1.N#CN=C=[N-]
557
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX27944,CCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
558
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX6423,C[Si](C)(C)C
559
+ 0,0,0,,,,,1,0,,1,,TOX14588,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O
560
+ 0,,0,0,0,0,,,0,0,,0,TOX5234,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12
561
+ 0,0,,0,1,,0,0,,0,0,0,TOX3170,CC(C)COC(=O)c1ccc(N)cc1
562
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25366,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C
563
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7596,COCCCN
564
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2292,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1
565
+ 0,0,0,0,0,0,0,0,0,1,0,0,TOX14968,NC(=S)NC(N)=S
566
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX10607,CCOC(C)OCC
567
+ 1,,,,1,1,,,0,0,1,0,TOX27433,C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
568
+ ,,,,,,,1,,0,,,TOX31555,CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
569
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9192,COC(=O)OC
570
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1403,COP(=O)(OC)OC
571
+ 0,0,0,0,0,0,0,,0,,0,0,TOX28527,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
572
+ 0,0,1,0,0,0,,,0,0,,0,TOX25176,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
573
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28786,Cc1c(N)c(=O)n(-c2ccccc2)n1C
574
+ 0,,1,1,1,0,0,1,0,,,0,TOX12192,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C
575
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX359,O=C1CCCCC1
576
+ 0,0,1,,0,0,0,1,0,0,1,0,TOX24464,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
577
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX17756,CC(CO)c1ccccc1
578
+ 0,0,0,0,1,,0,,0,0,0,0,TOX29076,S=c1nccc[nH]1
579
+ 0,,,1,0,0,,,0,0,1,0,TOX27330,CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
580
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27331,CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(=O)[O-])[C@H](C(=O)[O-])[C@H]2c1ccc2c(c1)OCO2
581
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26424,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1
582
+ 0,,1,1,,1,1,1,,1,,1,TOX26429,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
583
+ ,0,1,1,0,0,0,0,0,0,0,0,TOX26428,N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1
584
+ 0,0,0,,0,0,,1,0,0,0,1,TOX116,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
585
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9359,COCC(C)N
586
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX1082,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccccc3)c(O)ccc2c1
587
+ 0,,,,,,,,,,1,,TOX27920,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
588
+ 0,0,0,0,,0,0,1,0,0,,,TOX27927,CCCCCCn1cc[n+](C)c1
589
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX27923,CCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
590
+ 1,0,0,,0,0,0,0,0,0,0,0,TOX3488,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
591
+ 0,0,1,1,0,0,0,0,0,0,0,0,TOX25698,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1
592
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX982,O=C(O)CC[N+](=O)[O-]
593
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25438,C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1
594
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25432,N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1
595
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25346,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2
596
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX25435,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
597
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX3157,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
598
+ 1,0,0,,0,0,0,0,0,0,0,0,TOX3158,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
599
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27109,COC(OC)C(C)c1ccccc1
600
+ 0,0,0,0,0,,0,0,0,0,0,0,TOX27105,COc1cc(C)ccc1O
601
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX14338,COc1ccc(C(O)(c2cncnc2)C2CC2)cc1
602
+ 0,0,0,0,1,0,0,,0,,0,0,TOX28950,CC=C(CC)C(=O)NC(N)=O
603
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX3362,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
604
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3364,O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1
605
+ 1,0,,,1,0,0,,,0,0,0,TOX378,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
606
+ 1,1,0,,1,1,,,0,,,0,TOX26192,C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
607
+ 1,1,0,0,1,1,0,,0,,0,0,TOX26626,CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
608
+ ,,,,,,,0,,0,,,TOX31452,Cc1onc(-c2ccccc2)c1C(=O)Cl
609
+ 0,0,0,,,,,1,,,,,TOX28487,Cc1cc(F)ccc1-c1cc(N2CC[C@@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
610
+ 0,,0,1,0,,,,,,1,,TOX20599,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
611
+ 0,0,0,0,0,0,0,,0,,,0,TOX28662,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1
612
+ 0,0,0,0,,0,0,,0,0,0,0,TOX27905,C[n+]1ccn(Cc2ccccc2)c1
613
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5271,CCNc1ccccc1
614
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25414,C=CC[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
615
+ 0,0,0,0,0,0,,,0,0,0,,TOX3605,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
616
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3609,N=C(N)NS(=O)(=O)c1ccc(N)cc1
617
+ 0,0,0,0,0,0,,,0,0,,,TOX14929,Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1
618
+ 0,0,,0,0,0,0,,0,,0,0,TOX26292,O=C(O)COc1ccccc1/C=N/NC(=O)c1ccncc1
619
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX26294,CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
620
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9154,O=C1CCCC1
621
+ 0,0,1,0,0,0,0,0,0,0,1,0,TOX20127,Nc1cccc(N)n1
622
+ 1,1,0,0,0,0,0,0,0,0,,0,TOX1384,FC(Cl)(Cl)Cl
623
+ 0,,0,0,0,0,0,1,0,0,0,0,TOX1389,COP(=O)(OC)C(O)C(Cl)(Cl)Cl
624
+ ,,,,,,,0,,,,,TOX25649,C[C@@H](N)C(=O)O
625
+ 0,0,1,0,0,0,0,0,0,0,,0,TOX1166,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
626
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX2124,C#CC(O)CCCCC
627
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX3833,C[Si](C)=O
628
+ 0,0,0,0,0,0,0,1,0,0,0,0,TOX601,S=C1NCCN1
629
+ 0,,0,,0,0,1,,,,1,1,TOX26545,O=c1c(-c2ccccc2)c1-c1ccccc1
630
+ ,,,,,,,0,,0,,,TOX26543,O=C(O)c1ccc[n+]([O-])c1
631
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX26467,C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
632
+ 1,0,0,0,0,0,0,0,0,0,0,0,TOX26461,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1
633
+ 0,0,,0,0,0,0,,0,0,1,0,TOX26463,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
634
+ ,,,,,,,0,,0,,,TOX31475,O=C(O)Cn1cnnn1
635
+ 0,0,0,0,0,0,0,1,0,0,,0,TOX21955,CCN(CCO)CCO
636
+ 0,0,0,,0,0,0,1,0,0,0,0,TOX28600,N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1
637
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25652,CC(C)NCC(O)c1ccc(N)c(C#N)c1
638
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX25654,NP(N)(=O)NC(=O)c1ccc(F)cc1
639
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX25383,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
640
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25384,C[N+]1([O-])[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2
641
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX16435,CCCCCCCCN1CCCC1=O
642
+ 1,0,1,,1,0,0,1,1,0,,0,TOX491,CN(C)c1ccc(N=Nc2ccccc2)cc1
643
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX3990,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
644
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX3999,Nc1nc(N)nc(NC2CC2)n1
645
+ ,,0,,,,,,,,1,1,TOX3198,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
646
+ 0,0,0,0,0,0,0,0,0,1,,0,TOX25859,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1
647
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX29151,O=C/C=C/c1ccco1
648
+ 0,,0,1,,,,1,,,,,TOX29153,CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
649
+ 0,0,0,0,1,0,0,,0,,0,0,TOX26818,CCCCC(O)c1ccccc1
650
+ 0,0,0,0,,0,,,0,,0,0,TOX28857,CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@@H]1C
651
+ 0,0,0,0,0,0,,0,0,0,0,0,TOX28855,CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
652
+ 0,0,1,0,0,0,0,0,0,0,1,0,TOX1100,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
653
+ 0,0,1,,0,0,0,,0,0,,0,TOX24718,COc1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1
654
+ 0,0,0,0,0,0,0,,0,,0,0,TOX24710,Cc1ccc(Cl)c(N)c1Cl
655
+ 0,0,,0,0,0,0,0,0,0,1,0,TOX27591,C=CCCC(=O)/C=C/C1C(C)=CCCC1(C)C
656
+ 0,0,1,0,,0,0,1,0,0,,0,TOX28146,O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1
657
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5338,O=CNc1ccccc1
658
+ 0,0,0,0,1,0,0,,0,,0,0,TOX3279,Cc1ccccc1-n1c(C)nc2ccccc2c1=O
659
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4881,O=C1C=CCCC1
660
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX4887,c1cc2c3c(c1)ccc1cccc(c13)C2
661
+ 0,0,0,,0,0,0,0,0,0,0,0,TOX29363,CC1=Nc2ccccc2C1(C)C
662
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26664,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
663
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4263,O=P(O)(O)O
664
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9600,C=C(C)C(N)=O
665
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX26483,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
666
+ ,,,,,,,1,,0,,,TOX26487,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
667
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX26485,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
668
+ 0,,0,,,,0,,0,,0,,TOX27288,CN(C[C@@H](CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
669
+ 0,0,,0,,0,0,0,0,0,0,0,TOX27281,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1
670
+ ,,,,,,,0,,,,,TOX31417,CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1
671
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21625,O=C(O)CONC(=O)c1ccccc1
672
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7153,Fc1ccc(Br)cc1
673
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1645,CCCCCCCC(=O)O
674
+ 0,0,0,1,0,,0,0,0,,,,TOX2598,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
675
+ 0,,,,,,,,1,,1,,TOX28626,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1
676
+ 1,0,1,,1,0,0,,1,0,,0,TOX28621,c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1
677
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX28622,CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
678
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX25909,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
679
+ 0,0,0,0,0,0,0,,0,,1,0,TOX25900,CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1
680
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX7772,CC(CN)CCCN
681
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24502,OCCOc1cccc(OCCO)c1
682
+ 0,0,0,,0,0,,0,0,0,,0,TOX25029,CNCCCC12CCC(c3ccccc31)c1ccccc12
683
+ 0,0,0,0,0,0,0,0,0,0,1,0,TOX216,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
684
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX5925,CC(=O)OCc1ccc2c(c1)OCO2
685
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX11591,COCC(=O)O
686
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX26341,CN/C(=N\C#N)NCCSCc1csc(N=C(N)N)n1
687
+ 0,0,1,,,0,0,0,0,0,,0,TOX24887,O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1
688
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX4441,C=CCOC(=O)c1ccccc1N
689
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX29342,O=Cc1cccc([N+](=O)[O-])c1
690
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26139,CCN(CC)CCOc1ccccc1OC
691
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4200,Cc1cccc(O)c1
692
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX4204,CSc1nnc(C(C)(C)C)c(=O)n1N
693
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27614,CC(C)=CCC/C(C)=C/COC=O
694
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX7400,COC(C)(OC)OC
695
+ 0,0,1,,1,0,0,,0,0,1,0,TOX5558,COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]
696
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX25619,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
697
+ 0,0,,0,,0,0,,0,,0,0,TOX25924,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
698
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25929,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
699
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX24698,CCC(C)SSC(C)CC
700
+ 0,0,,,1,1,,,0,1,1,0,TOX2315,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
701
+ 0,,1,,1,1,0,,1,0,,0,TOX2310,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
702
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX13276,CCCOCC(C)OCC(C)O
703
+ 0,0,0,0,0,,,1,,,1,,TOX24520,CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1
704
+ ,,,,,,,0,,0,,,TOX25433,CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
705
+ 0,1,0,,0,,1,1,1,,,1,TOX276,O=C1OC(O)C(C(Cl)Cl)=C1Cl
706
+ 0,0,1,,0,0,,1,0,0,0,1,TOX29117,Cc1cccc(O)c1N
707
+ 0,0,0,0,0,0,0,,0,,0,0,TOX29807,CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
708
+ ,,,,,,,0,,1,,,TOX25228,CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1
709
+ 0,0,0,,0,0,0,0,0,0,0,0,TOX1328,C1CCOC1
710
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX9133,CC(=O)c1ccc(O)cc1
711
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25223,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
712
+ 0,0,0,0,0,0,0,,0,,0,0,TOX28987,CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
713
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24200,O=C(O)CCSCCC(=O)O
714
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX24208,Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O
715
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2679,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
716
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX2674,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
717
+ 1,1,,,,0,,,0,0,1,0,TOX2673,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
718
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25551,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12
719
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX4953,CCCCN(CCO)CCCC
720
+ 0,0,0,0,1,1,0,,0,0,0,0,TOX23896,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
721
+ ,0,0,,0,,0,,0,,,0,TOX28560,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
722
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26117,C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
723
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX27574,C=CC(C)(CCC=C(C)C)OC(=O)CC
724
+ 0,,0,,,0,,,,,1,,TOX21665,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
725
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX14698,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C
726
+ ,0,1,,1,0,0,1,1,0,1,0,TOX5149,CN(C)c1ccc(N)cc1
727
+ 0,,0,0,0,0,0,0,0,1,0,0,TOX28968,O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1
728
+ 1,0,,,0,0,0,0,0,0,0,0,TOX25946,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
729
+ 0,0,,,,0,,,1,,0,,TOX25944,O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31
730
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7223,CCCCOC(=O)CC
731
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3936,CCSC(=O)N(CC(C)C)CC(C)C
732
+ 0,,0,,,0,,0,,0,1,0,TOX3932,CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br
733
+ 0,0,0,1,0,0,0,1,0,0,1,0,TOX784,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
734
+ 0,0,1,,,0,0,1,0,,1,,TOX24544,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O
735
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX24543,O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1
736
+ 0,0,1,,0,0,0,,0,,,0,TOX25498,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
737
+ 0,0,0,1,,,,,0,,,,TOX27893,CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
738
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX29133,CCC(=O)c1cccc(Cl)c1
739
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX29135,CC[n+]1ccccc1.F[B-](F)(F)F
740
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX29138,CCCCn1cc[n+](C)c1.Cl[Fe-](Cl)(Cl)Cl
741
+ 1,0,0,0,0,0,0,0,0,0,0,0,TOX3192,CC(O)C(=O)O
742
+ 0,0,1,0,0,0,0,0,0,0,0,0,TOX4154,CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
743
+ ,0,0,,,0,0,0,0,0,0,0,TOX24221,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
744
+ 0,,0,0,0,0,0,0,0,0,0,0,TOX24445,BrCc1ccc(Br)cc1
745
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX9848,CCC(CC)C(C)CCOC(C)=O
746
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX14282,O=C(O)COc1ccc(Cl)cc1
747
+ 0,0,0,0,0,0,,,0,,,0,TOX25573,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1
748
+ 0,0,0,0,0,0,0,,0,,0,0,TOX25571,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1
749
+ 0,0,1,,0,0,0,,0,0,,0,TOX18881,O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1
750
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX3744,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O
751
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3745,OC1OC[C@@H](O)[C@H](O)[C@H]1O
752
+ ,,0,0,,0,0,0,0,0,0,0,TOX4977,O=C(O)c1ccc(Cl)cc1Cl
753
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX4971,O=Cc1ccc(Cl)c(Cl)c1
754
+ 0,0,,0,0,0,0,,0,,0,0,TOX21689,CCOC(=O)c1cnc2cc(OCC(C)C)c(OCC(C)C)cc2c1O
755
+ 0,0,0,0,,0,0,1,0,,,,TOX22083,CC1(C)[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)[C@H]1/C=C1\CCSC1=O
756
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25296,NCc1ccc(S(N)(=O)=O)cc1
757
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX22338,CC(COC(C)(C)C)OCCCO
758
+ 0,,0,0,0,0,0,,0,0,,0,TOX20246,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
759
+ 0,0,0,0,0,0,,1,0,1,,0,TOX2253,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
760
+ 1,0,,0,1,,0,1,0,0,1,,TOX2353,Oc1ccc(-c2ccccc2)c(Cl)c1
761
+ 0,0,0,,0,0,0,0,0,0,,0,TOX24568,O=C1CCCCCCCCCCC(=O)OCCO1
762
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX26090,c1cc2c(c(N3CCNCC3)c1)OCCO2
763
+ 0,0,1,,0,0,0,0,,0,1,0,TOX26320,CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
764
+ 0,0,0,0,0,0,0,0,0,0,,0,TOX7858,CC(C)c1ccccc1C(C)C
765
+ 0,0,0,0,,0,0,0,0,0,0,0,TOX27058,CCOC(=O)CCC(C)=O
766
+ 0,0,0,,0,0,0,1,0,0,0,0,TOX27051,C=CC(C)=CCC=C(C)C
767
+ ,,,,,,,0,,0,,,TOX2981,CCOc1c(N2CCOCC2)cnn(C)c1=O
768
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX1726,NC(=O)c1ccccc1O
769
+ 0,0,,0,0,0,0,0,0,0,0,0,TOX1721,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
770
+ 0,0,0,0,1,0,0,,0,,0,0,TOX25772,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
771
+ 0,0,0,,0,0,0,,1,,,0,TOX9534,Clc1cc(C(Cl)(Cl)Cl)cnc1Cl
772
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25776,Cc1cn[nH]c1
773
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX25515,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1
774
+ 1,0,0,0,1,1,0,0,0,0,0,0,TOX16514,C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2
775
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX7072,[O-]c1ccccc1
776
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX21514,CCCCC/C=C\CCC=O
777
+ ,,,,,,,1,,1,,,TOX26152,COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1
778
+ 0,0,0,0,0,0,0,,0,,0,0,TOX8726,CCCCCCCCCCCCCCOS(=O)(=O)[O-]
779
+ 0,0,0,0,0,0,0,,0,,0,0,TOX26750,CC(=O)N[C@@H]1C(O[C@H]2O[C@H](C(=O)O)C(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1C(C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1O
780
+ 0,0,0,0,0,0,0,0,0,0,0,0,TOX3974,CS(=O)(=O)c1ccc(Cl)cc1
781
+ 0,,,,,,,,,1,1,,TOX9602,CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
782
+ ,,,,,,,0,,0,,,TOX25983,O=c1[nH]cnc2nc[nH]c12
783
+ 0,0,0,0,0,0,0,,0,0,0,0,TOX25182,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1
784
+ 0,0,,0,0,0,0,,0,,0,0,TOX25180,NC(=O)CN1CC(O)CC1=O