Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
Upload Albuterol_Similarity/medium.csv
Browse files- Albuterol_Similarity/medium.csv +151 -0
Albuterol_Similarity/medium.csv
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| 1 |
+
smiles,score
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| 2 |
+
CC(C)(C)NCC(O)COC(=O)c1cccc(N)c1,0.5771144278606964
|
| 3 |
+
CC(C)[C@@H](C[C@H](O)c1ccccc1)[C@@H](C)O,0.5901639344262295
|
| 4 |
+
Cc1cccc([C@H](O)C[NH2+][C@H](C)C2(C)CC2)c1,0.5333333333333333
|
| 5 |
+
OCc1cc(C(O)CNCc2cccc(CNCC(O)c3ccc(O)c(CO)c3)c2)ccc1O,0.5098039215686274
|
| 6 |
+
COC(=O)c1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1,0.5360824742268041
|
| 7 |
+
COc1ccc(OC)c(C(O)C(C)NC(C)(C)C)c1,0.5294117647058822
|
| 8 |
+
Cc1ccc(O)c(C(=O)NC[C@H]2CCC[C@@H](O)C2)c1,0.5070422535211268
|
| 9 |
+
COc1ccc(C(C)(C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2F)cc1,0.5271317829457364
|
| 10 |
+
CCC(C)(C)NCC(O)COC(=O)c1ccccc1F,0.5258215962441314
|
| 11 |
+
Cc1ccc(OC(C)C(O)CNC(C)C)cc1C,0.5454545454545454
|
| 12 |
+
Oc1ccc2c(c1)CCNC2,0.5333333333333333
|
| 13 |
+
CCNC[C@H](O)c1cccc(O)c1,0.7435897435897436
|
| 14 |
+
CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1,0.5572139303482586
|
| 15 |
+
Oc1cccc2c1CCNC2,0.5679012345679012
|
| 16 |
+
CC(C)(C)NCC(O)COC(=O)c1ccc(F)cc1,0.5771144278606964
|
| 17 |
+
C[C@H](O)COc1ccccc1[C@@H](C)O,0.5111111111111111
|
| 18 |
+
CC(C)(C)c1cccc(C(C)(C)C)c1O,0.5747126436781609
|
| 19 |
+
CCN(CC)C(=O)/C=C/c1ccc(O)c(O)c1,0.505050505050505
|
| 20 |
+
CC[C@@H](C#N)[C@H](O)c1ccc(CC(C)C)cc1,0.5333333333333333
|
| 21 |
+
Cc1ccc(C(O)CNc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1,0.5360824742268041
|
| 22 |
+
*CC(*)c1ccccc1O,0.5534591194968553
|
| 23 |
+
C[C@H](NCCc1ccc(NC(C)(C)C(=O)O)cc1)[C@H](O)c1ccc(O)cc1,0.5116279069767442
|
| 24 |
+
Oc1ccc2c(c1O)CC[C@@H](NCC1CC(F)(F)C1)[C@@H]2O,0.5296803652968036
|
| 25 |
+
CC[C@@H](C)[C@H](O)c1ccc(COC)cc1,0.5464480874316939
|
| 26 |
+
COC(=O)[C@H](c1ccccc1O)[C@@]1(C)CCCCN1,0.5603864734299516
|
| 27 |
+
OCc1cc(C(O)CNCCc2ccc(Nc3ccc4c(c3)CCC4)cc2)ccc1O,0.5416666666666666
|
| 28 |
+
OCc1cc(C(O)CN[C@H]2CC[C@H](NCC(O)c3ccc(O)c(CO)c3)CC2)ccc1O,0.5416666666666666
|
| 29 |
+
CSc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1,0.5448028673835126
|
| 30 |
+
CC(C)NC[C@H](O)COc1ccc(O)cc1,0.5502645502645502
|
| 31 |
+
CC[C@H](C)[C@@H](CO)c1ccccc1C,0.5111111111111111
|
| 32 |
+
CC(C)c1ccc(O)c(CC[C@@H]2[C@@H](C)CC[C@H](O)C2(C)C)c1,0.5405405405405406
|
| 33 |
+
Cc1cc([N+](=O)[O-])ccc1C(=O)OCC(O)CNC(C)(C)C,0.547945205479452
|
| 34 |
+
CCC(C)c1ccc(O)c(N)c1,0.5333333333333333
|
| 35 |
+
CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1,0.5376344086021505
|
| 36 |
+
CCCNC(=O)CN(C)c1ccc([C@H](C)O)c(O)c1,0.5217391304347826
|
| 37 |
+
CS(=O)(=O)Nc1cc([C@@H](O)CN)ccc1O,0.6
|
| 38 |
+
CC(C)(C)NCC(O)COC(=O)c1ccc(O)cc1,0.6984126984126984
|
| 39 |
+
O=C(Cc1cccc(CCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NCc1ccccc1,0.5306122448979591
|
| 40 |
+
C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1,0.5333333333333333
|
| 41 |
+
CC(C)(C)NCC(O)COC(=O)c1ccc([N+](=O)[O-])cc1,0.537037037037037
|
| 42 |
+
NCCc1ccc(O)c(C2CCCCC2)c1,0.5625
|
| 43 |
+
CCCC1CCN([C@@H](C)[C@@H](O)c2ccc(O)cc2)CC1,0.5114155251141552
|
| 44 |
+
CC[C@H](C)[NH+](C)C[C@H](O)c1ccc(C#N)cc1,0.505050505050505
|
| 45 |
+
CC(C)(O)c1ccc2c(c1)CC1CNCC2C1,0.5454545454545454
|
| 46 |
+
CC(C)COC(=O)/C=C/c1ccc(O)c(O)c1,0.505050505050505
|
| 47 |
+
CC(C)(C)NCC(O)COC(=O)c1ccc(C=O)cc1,0.5797101449275361
|
| 48 |
+
NC(=O)c1cc(C(O)CNCC2COc3ccccc3O2)ccc1O,0.5301204819277108
|
| 49 |
+
CC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1,0.5174129353233831
|
| 50 |
+
CC(C)=CCc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O,0.5021645021645021
|
| 51 |
+
NCC(O)c1cc(O)c(O)c(F)c1,0.5146198830409356
|
| 52 |
+
CC(C)(C)CC(C)(C)c1ccc(O)cc1,0.5649717514124293
|
| 53 |
+
C[C@@H](O)c1ccc(N(C)[C@@H](C)CC#N)cc1O,0.5714285714285714
|
| 54 |
+
CC1=CC(C)(C)Nc2ccc(O)cc21,0.5747126436781609
|
| 55 |
+
Cc1c(O)cc(O)cc1[C@H](C)[C@@H](C)O,0.5614035087719298
|
| 56 |
+
CCCN[C@@H]1[C@H](CCC)Cc2cccc(O)c2[C@@H]1CCC,0.5405405405405406
|
| 57 |
+
Cc1cc(O)c(C(C)(C)C)cc1O,0.5575757575757575
|
| 58 |
+
C[C@@H]1SC(c2ccccc2O)=N[C@H]1CO,0.5079365079365079
|
| 59 |
+
CC[C@@H](C#N)[C@@H](O)c1cc(C)ccc1C,0.5245901639344261
|
| 60 |
+
C[C@H](Cc1ccccc1)NC[C@H](O)c1cc(O)cc(O)c1,0.5662100456621004
|
| 61 |
+
CCc1ccc(O)c(C(=O)N[C@H]2CCO[C@H]2C)c1,0.5294117647058822
|
| 62 |
+
CC(C)(C)c1cc(/C=N/O)cc(C(C)(C)C)c1O,0.505050505050505
|
| 63 |
+
CC(C)(C)c1cc(/C=C/c2ccc(O)cc2)ccc1O,0.5185185185185185
|
| 64 |
+
CS[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N,0.5591397849462365
|
| 65 |
+
CC(C)(CO)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12,0.5301204819277108
|
| 66 |
+
CC(C)(C)NCC(O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl,0.5225225225225225
|
| 67 |
+
C[C@H](O)c1ccccc1OC[C@@H](C)O,0.5111111111111111
|
| 68 |
+
Cc1cc(C(C)(C)C)cc(C)c1CCN,0.5027322404371584
|
| 69 |
+
Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1,0.5683060109289617
|
| 70 |
+
CC(C)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1,0.7431693989071038
|
| 71 |
+
C[C@@H]1CNC[C@H]2Cc3ccc(CO)cc3N21,0.5625
|
| 72 |
+
CCC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1,0.5291005291005291
|
| 73 |
+
CC(C)(C)c1cc(N2CCC(=O)NC2=O)ccc1O,0.5490196078431372
|
| 74 |
+
CC(C)(C)NC[C@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2,0.611111111111111
|
| 75 |
+
CNC[C@@H](O)c1ccc(O)c(O)c1F,0.6190476190476191
|
| 76 |
+
CC(C)(C)c1cc(-c2cc(CO)c(O)c(C(C)(C)C)c2)cc(CO)c1O,0.5040650406504065
|
| 77 |
+
CC(C)NC[C@H](O)COc1ccc(O)c(O)c1,0.5625
|
| 78 |
+
CCC(CC)(c1ccc(O)c(C)c1)c1ccc(O)c(O)c1,0.5045045045045045
|
| 79 |
+
Oc1cccc2c1CCC1NCCCC21,0.5806451612903225
|
| 80 |
+
CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1,0.5208333333333333
|
| 81 |
+
OCc1cc(C(O)CNCCCCCCCCCCCc2ccccc2)ccc1O,0.5591397849462365
|
| 82 |
+
NC[C@@H](O)c1ccc(O)c(O)c1,0.641025641025641
|
| 83 |
+
NS(=O)(=O)c1ccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1,0.5098039215686274
|
| 84 |
+
CC(C)(C)NCC(O)COc1ccc2c(c1)[C@@H]1CCCC[C@H]21,0.5194805194805194
|
| 85 |
+
CC(C)(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCC12O,0.5140562248995983
|
| 86 |
+
CCc1ccc(OCC(O)CNC(C)C)cc1,0.5252525252525252
|
| 87 |
+
C[C@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,0.5405405405405406
|
| 88 |
+
C[C@@H](Cc1cccc(N)c1)NC[C@H](O)c1cc(O)cc(O)c1,0.5511111111111111
|
| 89 |
+
CC(C)(CCc1ccccc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2,0.5210727969348659
|
| 90 |
+
CC#CCN[C@H](C)c1cc(C)ccc1OC,0.5208333333333333
|
| 91 |
+
C=CCCCN(C)C(=O)c1cc(CC)ccc1O,0.5373134328358209
|
| 92 |
+
C=CC[C@H]1c2c(O)cccc2CC[C@H]1NCCC,0.5490196078431372
|
| 93 |
+
CCC(NC1CCCC1)C(O)c1ccc(O)c(O)c1,0.588235294117647
|
| 94 |
+
OC[C@H]1N[C@H](c2ccc(O)cc2)[C@@H](O)[C@@H]1O,0.5502645502645502
|
| 95 |
+
CCC(C)(C)N[C@@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1,0.5686274509803921
|
| 96 |
+
CC(=O)c1ccc(O)c(CC(O)CO)c1,0.6549707602339181
|
| 97 |
+
CCC(C)(C)c1ccc(O)cc1,0.5679012345679012
|
| 98 |
+
CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,0.5765765765765766
|
| 99 |
+
CC(C)(C)OC(=O)CCc1ccc(O)cc1O,0.5714285714285714
|
| 100 |
+
CC(C)[C@@H](NC[C@H](O)c1ccc(F)cc1)c1cccnc1,0.5155555555555555
|
| 101 |
+
OCc1cc(C(O)CNCCCCNCC(O)c2ccc(O)c(CO)c2)ccc1O,0.5777777777777777
|
| 102 |
+
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0.5267489711934156
|
| 103 |
+
CC(C)C[C@H](C[NH+](C)C)NCc1cccc(O)c1,0.5098039215686274
|
| 104 |
+
*C#Cc1cccc(C#C[SiH](*)C)c1,0.5027322404371584
|
| 105 |
+
CCCc1ccc(O)c(C(C)=O)c1O,0.5517241379310345
|
| 106 |
+
CCC(CC)CNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12,0.6009389671361502
|
| 107 |
+
C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,0.5405405405405406
|
| 108 |
+
CN(C)C(=O)N[C@H]1CCc2c(O)cccc2C1,0.5252525252525252
|
| 109 |
+
*CC(*)C(=O)c1ccccc1O,0.5380116959064327
|
| 110 |
+
*CC(*)C(=O)N(O)c1ccccc1C,0.5245901639344261
|
| 111 |
+
CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(CO)c3)[C@@H]2O)c1,0.5217391304347826
|
| 112 |
+
C[C@@H](NC[C@H](O)c1ccccc1)c1ccoc1,0.5098039215686274
|
| 113 |
+
CC(C)=CCc1ccc(=O)c(O)cc1C(C)C,0.5128205128205128
|
| 114 |
+
CNC[C@H](O)c1ccc(O)c(O)c1F,0.6190476190476191
|
| 115 |
+
OCc1cc(C(O)CNCCc2ccc(Br)cc2)ccc1O,0.7047619047619047
|
| 116 |
+
CCC[C@H](Cc1ccc(O)cc1)[NH2+]CC,0.5079365079365079
|
| 117 |
+
COc1cc(/C=C/C(O)=C/C(C)=O)ccc1O,0.505050505050505
|
| 118 |
+
CCN(CC)C(=O)c1cc(C(C)C)ccc1O,0.6021505376344085
|
| 119 |
+
*Nc1ccc(*)cc1CCC,0.5238095238095237
|
| 120 |
+
Cc1ccc(O)c(C)c1OC[C@H](C)N,0.519774011299435
|
| 121 |
+
OCc1cc(C(O)CNCCc2ccc(N3CCN(c4ccccc4)CC3)cc2)ccc1O,0.5098039215686274
|
| 122 |
+
CC(C)=C[C@@H](O)c1ccc(F)c(C)c1,0.5847953216374269
|
| 123 |
+
CC[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1,0.5789473684210527
|
| 124 |
+
CCCC[C@@H](C(=O)OC)[C@H](O)c1ccc(O)c(Cl)c1,0.5217391304347826
|
| 125 |
+
Cc1ccccc1C(=O)OCC(O)CNC(C)(C)C,0.606060606060606
|
| 126 |
+
CC(C)N[C@@H]1CCc2c(ccc(O)c2O)[C@H]1O,0.6557377049180327
|
| 127 |
+
CO[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N,0.5591397849462365
|
| 128 |
+
CCC(CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1,0.5045045045045045
|
| 129 |
+
OCc1cc(C(O)CNCCc2ccc(NCC(O)c3ccc(Cl)cc3)cc2)ccc1O,0.5360824742268041
|
| 130 |
+
C[C@@H](NC(C)(C)C)[C@H](O)c1ccc(Cl)c(C(F)(F)F)c1,0.6358974358974359
|
| 131 |
+
CC1(C)CNCc2ccc(C#N)cc21,0.5333333333333333
|
| 132 |
+
Cc1cccc(OCC(O)CNC(C)C)c1,0.5208333333333333
|
| 133 |
+
OC[C@]1(O)CC[C@H](c2ccc(O)cc2)CC1,0.5416666666666666
|
| 134 |
+
CC(C)(C)c1cc2c(cc1O)CCC2,0.5747126436781609
|
| 135 |
+
OCc1ccc(O)c(O)c1,0.5490196078431372
|
| 136 |
+
CC(C)c1cc(O)c(O)c(C(C)C)c1,0.5614035087719298
|
| 137 |
+
*CC(*)Cc1cc(C)ccc1C,0.5057471264367815
|
| 138 |
+
C/N=C1\C=C(O)c2c(O)cccc2C1=O,0.5161290322580645
|
| 139 |
+
COc1ccc([C@@H](O)CN[C@H](C)c2cnc(C)s2)cc1OC,0.5021645021645021
|
| 140 |
+
C#CCN[C@@H]1CCc2ccc(O)cc21,0.5555555555555556
|
| 141 |
+
CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O,0.505050505050505
|
| 142 |
+
CCCC[C@@H](C)NC[C@H](O)c1cc(O)cc(O)c1,0.6881720430107526
|
| 143 |
+
CNCC(O)c1ccc(O)cc1,0.7058823529411764
|
| 144 |
+
CCSCC[C@H](C)[NH+](C)Cc1cc(C)ccc1O,0.5373134328358209
|
| 145 |
+
CCCc1ccc([C@@H](O)[C@@](C)(CC)[NH+](C)C)cc1,0.5174129353233831
|
| 146 |
+
CC1(C)CNCCc2ccc(Cl)cc21,0.5027322404371584
|
| 147 |
+
CC[NH2+][C@H](C)[C@H](O)c1cccc(C2CC2)c1,0.5502645502645502
|
| 148 |
+
CN(C)S(=O)(=O)NC1CCc2c(O)cccc2C1,0.5098039215686274
|
| 149 |
+
CC(C)(Cc1ccc(F)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2,0.5271317829457364
|
| 150 |
+
CC(N)C(O)c1ccc(O)c(O)c1,0.6172839506172839
|
| 151 |
+
C[C@H](CCc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1,0.5438596491228069
|