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Upload Albuterol_Similarity/medium.csv

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1
+ smiles,score
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