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Tasks:
Graph Machine Learning
Modalities:
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Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
Upload Troglitazone_Rediscovery/positive.csv
Browse files
Troglitazone_Rediscovery/positive.csv
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| 1 |
+
smiles,score
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| 2 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCOc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8541666666666666
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| 3 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,1.0
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| 4 |
+
Cc1c(C)c2c(c(C)c1OCCO)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.81
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| 5 |
+
Cc1c(O)cc2c(c1C)OC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CC2,0.7708333333333334
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| 6 |
+
Cc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8695652173913043
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| 7 |
+
CCCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1,0.8163265306122449
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| 8 |
+
Cc1c(C)c2c(c(C)c1O)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8777777777777778
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| 9 |
+
CCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)CC1(C)CCc2c(C)c(O)c(C)c(C)c2O1,0.7884615384615384
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| 10 |
+
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2,1.0
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| 11 |
+
CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8
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| 12 |
+
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,1.0
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| 13 |
+
COc1c(O)c(C)c2c(c1OC)OC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CC2,0.78
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| 14 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3C(=O)NC(=O)S3=O)cc1)O2,0.7755102040816326
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| 15 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(CNCCOc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8282828282828283
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| 16 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3C(=O)NC(=O)S3=S=O)cc1)O2,0.7524752475247525
|
| 17 |
+
Cc1c(C)c2c(c(C)c1O)OCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7916666666666666
|
| 18 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(CC3SC(=S)NC3=O)cc1)O2,0.7676767676767676
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| 19 |
+
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(Cc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,0.8172043010752689
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| 20 |
+
Cc1c(C)c2c(c(C)c1O)/C(=N/O)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7524752475247525
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| 21 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)CC3=O)cc1)O2,0.8105263157894737
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| 22 |
+
CCCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7547169811320755
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| 23 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,1.0
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| 24 |
+
CCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1,0.8421052631578947
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| 25 |
+
Cc1c(C)c2c(c(C)c1O)C(=NO)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7524752475247525
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| 26 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCC[C@H]1COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7592592592592593
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| 27 |
+
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(Cc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2,0.8172043010752689
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| 28 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)N(C)C3=O)cc1)O2,0.7938144329896907
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| 29 |
+
Cc1c(C)c2c(c(C)c1O)COC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)C2,0.7731958762886598
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| 30 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8817204301075269
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| 31 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3CC(=O)NC3=O)cc1)O2,0.7916666666666666
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| 32 |
+
Cc1c(C)c2c(c(C)c1OS(=O)(=O)O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,0.801980198019802
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| 33 |
+
Cc1c(C)c([N+](=O)[O-])c(C)c2c1OC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CC2,0.8247422680412371
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| 34 |
+
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,1.0
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| 35 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CCC3SC(=O)NC3=O)cc1)O2,0.8817204301075269
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| 36 |
+
Cc1c(C)c2c(c(C)c1OC(C)(C)C(=O)O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7641509433962265
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| 37 |
+
Cc1cc(C)c2c(c1C)OC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CC2,0.7894736842105263
|
| 38 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(OCc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7551020408163265
|
| 39 |
+
CCN1C(=O)SC(Cc2ccc(OCC3(C)CCc4c(C)c(O)c(C)c(C)c4O3)cc2)C1=O,0.77
|
| 40 |
+
COCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7547169811320755
|
| 41 |
+
Cc1c(C)c2c(c(C)c1O)CCC(COc1ccc(CC3SC(=O)NC3=O)cc1)(CC(C)C)O2,0.8
|
| 42 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2,1.0
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| 43 |
+
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2,1.0
|
| 44 |
+
Cc1c(C)c2c(c(C)c1O)C(O)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7755102040816326
|
| 45 |
+
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,1.0
|
| 46 |
+
Cc1c(C)c2c(c(C)c1O)C(=O)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7755102040816326
|
| 47 |
+
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(Cc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,0.8172043010752689
|
| 48 |
+
CCCCCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1,0.7692307692307693
|
| 49 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3NC(=O)SC3=O)cc1)O2,0.7916666666666666
|
| 50 |
+
Cc1c(C)c2c(c(C)c1O)CCC(COc1ccc(CC3SC(=O)NC3=O)cc1)(C(C)(C)C)O2,0.8080808080808081
|
| 51 |
+
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(Cc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2,0.8172043010752689
|
| 52 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCC[C@@H]1COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7592592592592593
|
| 53 |
+
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,1.0
|
| 54 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3O)cc1)O2,0.7551020408163265
|
| 55 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(N)=NC3=O)cc1)O2,0.7731958762886598
|
| 56 |
+
Cc1c(O)c2c(c3c1CCC(C)(COc1ccc(CC4SC(=O)NC4=O)cc1)O3)OCO2,0.7524752475247525
|
| 57 |
+
COc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8421052631578947
|
| 58 |
+
Cc1c(C)c2c(c(C)c1O)/C(=N\O)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7524752475247525
|
| 59 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccccc1CC1SC(=O)NC1=O)O2,0.7551020408163265
|
| 60 |
+
CCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8163265306122449
|
| 61 |
+
CSCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7547169811320755
|
| 62 |
+
[2H][C@]1(Cc2ccc(OCC3(C)CCc4c(C)c(O)c(C)c(C)c4O3)cc2)SC(=O)NC1=O,0.8709677419354839
|
| 63 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(O)NC3=O)cc1)O2,0.7731958762886598
|
| 64 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)N(C(C)C)C3=O)cc1)O2,0.7549019607843137
|
| 65 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)C2,0.7731958762886598
|
| 66 |
+
Cc1cc2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7708333333333334
|
| 67 |
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[2H][C@@]1(Cc2ccc(OCC3(C)CCc4c(C)c(O)c(C)c(C)c4O3)cc2)SC(=O)NC1=O,0.8709677419354839
|
| 68 |
+
C=C1NC(=O)C(Cc2ccc(OCC3(C)CCc4c(C)c(O)c(C)c(C)c4O3)cc2)S1,0.8695652173913043
|
| 69 |
+
Cc1c(C)c2c(c(C)c1ON=C(N)N)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,0.7766990291262136
|
| 70 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(CC3SC(=N)NC3=O)cc1)O2,0.7676767676767676
|
| 71 |
+
Cc1c(C)c2c(c(C)c1OP(=O)(O)O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.801980198019802
|
| 72 |
+
CCC1(CCOc2ccc(CC3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1,0.78
|
| 73 |
+
Cc1c(C)c2c(c(C)c1OS(=O)(=O)O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.801980198019802
|
| 74 |
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Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCCC1COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7592592592592593
|
| 75 |
+
Cc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7941176470588235
|
| 76 |
+
CCOC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7547169811320755
|
| 77 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cn1)O2,0.7916666666666666
|
| 78 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=N)NC3=O)cc1)O2,0.8695652173913043
|
| 79 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=S)NC3=O)cc1)O2,0.8695652173913043
|
| 80 |
+
CCOC(=O)c1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7766990291262136
|
| 81 |
+
Cc1c(C)c2c(c(C)c1O)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CO2,0.7731958762886598
|
| 82 |
+
Cc1c(C)c2c(c(C)c1N)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8695652173913043
|
| 83 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(CN(C)CCOc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8118811881188119
|
| 84 |
+
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCN(C)CCOc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7884615384615384
|