Upload Ranolazine_MPO/negative.csv

Ranolazine_MPO/negative.csv

@@ -0,0 +1,151 @@
+smiles,score
+O=C(NCc1cccnc1)NCc1ccnc(OCC(F)F)c1,0.0272186224115762
+CCc1nnc2c(NC3CC3)nc3ccccc3n12,0.0270132819775207
+Nc1nc(N)c2cc(NC(=O)Cc3ccc(Cl)cc3)ccc2n1,0.0506744257714784
+COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2nccc3ccccc23)cc1,0.2413335475570978
+CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1,0.1921646696531189
+O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nnn[nH]2)n2nnc3ccccc32)cc1,0.0421848879820607
+CCCC1CCCC(N)=N1,0.0049433056781773
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+CC(=O)N[C@@H](CSc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C,0.429911278782661
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+O=C(NCCCCn1ccnc1)c1ccc(Cl)s1,0.0309418144656999
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+C=Cc1cc2c(nc1CCCCC(=O)N(C)[C@@H](CC(=O)OC)c1ccc(OC)nc1)NCCC2,0.2175335825720207
+C=CCN1CCC2c3cccc(O)c3CC[C@@H]21,0.0120965095631952
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+O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1,0.2975918597931158
+COc1ccc([C@H](CNC(=O)c2cccc3ccccc23)[NH+]2CCCC2)cc1,0.0417156336243351
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+CCCN(CCC)CC1(N(CCC)CCC)COc2cccc(OC)c2C1,0.0741292149132268
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+O=C(O)COc1cccc2c1CCCC2CCC(=O)NN(c1ccccc1)c1cccnc1,0.3396310404522947
+CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)Cc1ccccc1)C1CCCC1,0.0158731048043976
+Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])CC2)cc1C,0.0048157808991995
+NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl,0.0749083598319498
+COc1ccccc1N1CCN(CCCON2C(=O)CC3(CCCC3)CC2=O)CC1,0.0585246930890918
+CCc1c(CCO)nn(-c2ccccc2)c1-c1ccccc1,0.0534130074444452
+CN(O)/C=C\C(=O)c1ccc(-c2ccccc2)cc1,0.0425726049775576
+O=c1oc(Nc2ccccc2I)nc2ccccc12,0.0733669237435779
+Cc1ccc(S(=O)(=O)Nc2nc3nc(-c4ccccc4)cc(O)n3n2)cc1,0.0469504182388342
+CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,0.0306032351632706
+c1ccc(-c2nc3c([nH]2)CCOc2ccccc2-3)cc1,0.054031501362042
+CCCC(=O)Nc1ccc(C(=O)c2cccc(OC)c2)cc1,0.0959578253255648
+CC[C@]1(c2ccccc2)NC(=O)N(CCOc2ccc(Cl)cc2Cl)C1=O,0.1634485729070163
+O=C(O)CCCCCCC(=O)N1CCC2(CCN(c3ccncc3)CC2)C1,0.1041676511447584
+CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(COCCN(C)C)c(O)ccc3nc2-1,0.0238081148743474
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+COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2,0.0569486354740066
+O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12,0.0787390002429492
+C=CC[C@@H]1/C=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,0.2980396381030347
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+COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.030527864003842
+O=C(Cc1cccc(F)c1F)Nc1cccc(Br)n1,0.0420847696558825
+CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2O1,0.1279922873378982
+CCCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1,0.017005122946858
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+C=CCNCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.0443342984039132
+CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)c1,0.2265799167738683
+CCC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC,0.124876775716552
+O=C(/C=C/c1cccc(Cl)c1)c1ccc(O)cc1,0.0592109529903461
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+Oc1cc2c(cc1CCCOc1ccc(Cl)cc1)OCC2,0.0758146148921966
+C/C=C(\NC(=O)c1ccccc1Cl)C(=O)O,0.0210478988067239
+Nc1nc(N)c2nc(CSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,0.0059248497281954
+CN1CCN2CC(c3ccc(N)cc3)c3ccccc3C2C1,0.0193077890030496
+O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)C1CCCCC1,0.1179230440513651
+CC(C)(CNC(N)=O)NCC(O)COC(=O)c1ccccc1F,0.0029895341362335
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+CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(Cl)c2)oc1=O,0.2642665656737397
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+CC1(C)CCC(O)(C[NH2+][C@@H]2CCOC3(CCC3)C2)CC1,0.011329240620213
+C[NH+]1CCC(N[C@@H]2CC(=O)N(CCc3cccc(Cl)c3)C2)CC1,0.0017813825993872
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+C[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1cc2cccc(F)c2o1,0.1257160961655688
+COCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.0070318345486172
+CC1=C[C@@H](C)[C@H]2C(=O)N([C@H](Cc3ccccc3)C(=O)[O-])C(=O)[C@H]2C1,0.0055608764038786
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+CC(C)CC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.0363100838912597
+Fc1ccc(F)c(C[NH+]2CCC(n3cc(-c4cccnc4)nn3)CC2)c1F,0.0121038740500158
+NC(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1,0.0191754124179654
+NS(=O)(=O)c1ccc(C(=O)O)cc1,0.0010686635858135
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+C[C@H]1CN(C(=O)CC[C@H](C)c2ccccc2)C(C)(C)CO1,0.0388319161840821
+ClCC12NC(Cc3ccccc31)c1ccccc12,0.0129701219714692
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+CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C,0.1763712059024747
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