Ranolazine_MPO/negative.csv

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
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,0.0653965781868279
CC(=O)N[C@@H](CSc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C,0.429911278782661
CC/C(=C(\Cc1ccccc1)c1ccc(OCN(C)C)cc1)c1ccccc1,0.0664621378712102
CSc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1,0.2149137934124188
CSc1ccccc1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1,0.1290144920116973
Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1C,0.1218603464665701
O=C(NCC=C(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1,0.1145257069485679
Oc1cccc(C2CCCN3CCCC23)c1,0.0130790928942219
C[C@H]1[C@@H](NC(=O)Cc2c[nH]c3ccccc23)CCC[C@@H]1C,0.072978262315982
C[C@@]1(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CCC(=O)NC1=O,0.0025639151026492
CC(C)NCC(O)COC(=O)c1ccc(N)cc1,0.0047207738633086
CC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,0.164097404162395
CC(=O)SCC1CCN(CC(=O)O)C1=O,0.0015395128741755
O=C(NCCCCn1ccnc1)c1ccc(Cl)s1,0.0309418144656999
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O,1.109398112585152e-07
CCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2,0.116459295715291
NC(=O)c1cc(-c2ccncc2)nnc1Cl,0.0081077680196636
c1ccc(Cn2c(SCc3ncon3)nnc2-c2cccs2)cc1,0.1129849251591665
Fc1ccc2c(c1)-c1nc(-c3ccccn3)[nH]c1CCC2,0.0738835866661591
COc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2Cc2ccccc2-1,0.0755409168702065
OCCNc1ncnc2c1ncn2Cc1ccccc1,0.0088366569491579
Cc1cccc(COc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1,0.1189568611371942
COc1cccc(COc2ccc(OC)cc2CCl)c1,0.0496387969338689
C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1cccc(OC(F)F)c1,0.1994869878479362
O=C(O)CCCCCC(=O)N1CCC2(CCN(c3ccncc3)CC2)C1,0.0709816588084727
CN(C)c1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,0.0579416450668421
CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCCC3)c1Cl)C2=O,0.2469705746120144
CCCCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.0523979342117834
CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1,0.1028888172343816
CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1,0.0207057754737586
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
Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1O,0.0239428277461026
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1cccc(I)c1,0.1630255127996951
COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccc2c(c1)OCO2,0.2606683543900037
CCOC(=O)/C=C/c1ccc2c(c1)Nc1ccccc1O2,0.1069437965550881
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
COc1ccc2nc(Nc3ccccc3I)oc(=O)c2c1,0.0944335979178169
CCCN(CCC)CC1(N(CCC)CCC)COc2cccc(OC)c2C1,0.0741292149132268
Nc1c2c(nc3ccccc13)CCCC2,0.0220120538520189
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(OC)cc4)cc3)[nH]c2n(CCC)c1=O,0.1162036975653771
Cc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1,0.1617024654871425
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(CC(N)Cc4ccc(O)cc4)nn3)[C@H]2S1(=O)=O,0.000547955030361
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1OC,0.0514975861777568
Nn1c(SCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)nc2sccc2c1=O,0.0487320484856576
O=C(Nc1ccc(OCCCCCCCn2cnnn2)cc1)C1=C(O)CN(c2ccc(Cl)cc2)C1=O,0.2446346561820181
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
CCOc1ccc(CC2=C(c3ccc(CCc4ccccc4)cc3)N3CCCN=C3c3ccccc32)cc1,0.1358782299779859
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCNC(C)=O)c(=O)nc1SCc1ccc(F)cc1,0.2245942947299408
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
O=C(O)C(CC#CCN1CCOCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1,0.0225160831486166
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
CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O,0.1599459877833645
CCn1c(=O)c2nc(-c3cccc(S(=O)(=O)O)c3)[nH]c2n(CC)c1=O,0.0049333002619262
O=C1N=C(N2CCCCC2)S/C1=C1/C(=O)Nc2ccccc21,0.0376873656174331
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
CC1(C)CC1C(=O)N/C(=C\CCCCCNCCP(=O)(O)O)C(=O)O,0.0135068350658664
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
O=C(/C=C/c1cccc(/C=C/c2ccc3ccccc3n2)c1)c1cc(-c2nn[nH]n2)ccc1O,0.3284742715298194
COc1cc(C)c([C@@H](C)NC2CC[NH+]([C@H]3CCCC[C@@H]3O)CC2)cc1OC,0.0197645248380451
CC(=O)Nc1ccc(O[C@H](C)c2nc(C(C)(C)C)no2)cc1,0.1056426290679765
CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(Cl)c2)oc1=O,0.2642665656737397
O=C1c2ccccc2CCCN1CCN1CCC(N2C(=O)Cc3cc(F)ccc32)CC1,0.064648854703518
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
COc1ccc(CCNCC(O)COc2ccc(-c3nc(CN4CCOCC4)c[nH]3)cc2)cc1OC,0.0598555044182272
CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCN(C)C)cc1)c1ccccc1,0.0802037237107412
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
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)OC(C)(C)C)C(=O)O)cc1,0.0194054945308514
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
COc1ccc(C(=O)C(C)CN2CCN(CC(c3ccc(F)cc3)N3CCN(C)CC3)CC2)cc1,0.0537369863292313
c1cc(Sc2ccc3c(c2)OCCO3)ccc1NC1=NCCN1,0.0513190841860304
Oc1ccc2c(cc3ccc4cccc5ccc2c3c45)c1O,0.1323453234830139
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,0.0386662344939967
CCCCc1nc(C(C)c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCCC)n1,0.4537170630799705
Cc1cnc(C(=O)Nc2ccc(N(C)C3CC[NH+](C)CC3)cc2)cn1,0.0065025209795528
CCc1nnc2c(NC3CCCCC3)nc3ccccc3n12,0.0949920136882483
CNC(=O)[C@@H]1CCCN(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)C1,0.0690970391390607
O=P(O)(O)C(Cl)(Cl)P(=O)(O)O,0.0
O=C1CCCN1,0.0001863273740725
CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)C(=O)O)C(=O)O,0.0222656973248476
O=C(NCCS(=O)(=O)c1ccccc1)N1CCC[C@@H]2CCC[C@@H]21,0.037260094998636
CC1(C)Oc2ccc(C#N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccccc2)[C@@H]1O,0.1264386230144065
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCc2cccnc2)c1,0.1738955981962889
COc1cc2[nH]c([S+]([O-])Cc3nccc(OC)c3C)nc2cc1OC(F)F,0.0955637184488552
Cc1cc(C)cc(OCC(C)(C)C[NH2+]C2CC2)c1,0.0105038285688452
C[C@H]1CN(C(=O)CC[C@H](C)c2ccccc2)C(C)(C)CO1,0.0388319161840821
ClCC12NC(Cc3ccccc31)c1ccccc12,0.0129701219714692
CCC1CCN(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc21,0.0458061122878489
CCN(Cc1ccccc1)Cc1c(C(=O)N(CC)CC)nc2ccccc2c1-c1ccccc1,0.2089517093255881
Cc1ccccc1CC1CCc2nc(N)nc(N)c2C1,0.0337014201283421
COc1ccc2c(CC(=O)O)cc(=O)oc2c1,0.0111486338922834
Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)C(C)C)cc4)CC3)CC2)c1N,0.289156486040558
COc1ccc(S(=O)(=O)N2CN(C)C(=O)C[C@@H]2C(=O)NO)cc1,0.0004340794460158
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,0.0062279799796263
Oc1cc2c(cc1SCCCc1ccccc1)OCC2,0.0539166429747699
CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-],0.000822584361321
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
O=C(NCc1ccc([N+](=O)[O-])cc1)N[C@@H]1CCCC[C@H]1CO,0.0272839504078212
CC(NC(=O)C(CS)C(C)c1ccc(F)c(F)c1)C(=O)O,0.0243083329081327
CCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O,0.0695440619390828
Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,0.0524137494426431
C1=C(c2ccnnc2)C2CC[C@H](CC1)N2,0.0067288461462733
COc1ccc(-c2cc(C(N)=O)c(Cl)nn2)cc1,0.0191975510657205
CCCc1cc(C(=O)O)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2,0.3519412137197054
NC1=NC(=O)[C@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1,0.0098275227329324
COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,0.199457144552551
O=C(CC[C@@H]1NC(=O)NC1=O)NC1CCN(c2ccccc2F)CC1,0.006999429225225
O=c1cc(-c2ccc(O)cc2O)oc2cc(O)ccc12,0.0452762354513812
CC[C@](C)(C[NH3+])[C@H](O)c1ccc2c(c1)OCO2,0.0058913888681824