docking_parp1/negative.csv

smiles,score
CC(=O)c1c(O)cccc1COc1ccccc1,0.5
CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)/C=C/SCc1ccco1,0.5
COCc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1,0.5
Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1,0.5
C[NH+](C)CCSc1ccc(NC(=O)C2CC2)nn1,0.5
COc1cc(F)c([C@H]([NH3+])c2ccc(SC)cc2)cc1OC,0.5
CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)c1ccco1,0.5
O=S(=O)(NCc1ccc(Cl)cc1Cl)c1ccccc1Br,0.5
CC(C)(C)OC(=O)NC1CCN(CC(=O)c2nccs2)CC1,0.5
COc1ccc(C)cc1[C@@H](C)NC[C@@H]1CN(C2CC2)CCO1,0.5
Cc1ccc(S(=O)(=O)OCCc2coc3ccccc23)cc1,0.5
CN(C)C(=O)CCCNC(=O)c1ccnc(OC(C)(C)C)c1,0.5
CN(C)c1cccc(C(=O)OCC(=O)C(C)(C)C)c1,0.5
CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1,0.4928571428571429
COc1cccc(COc2ccc(OC)cc2CCl)c1,0.4928571428571429
COc1ccc(F)cc1C(=O)Nc1nccs1,0.4928571428571429
CCCC(=O)N[C@@H]1CCC[NH+](Cc2ncccc2C)C1,0.4928571428571429
COc1cc(CNC(=O)c2occc2Br)ccn1,0.4928571428571429
CCNc1ccc2c(OC)ccc(F)c2n1,0.4928571428571429
CCc1cccc(CC)c1NC(=O)NC1CC1,0.4928571428571429
Cc1nc(-c2ccc(Cl)s2)sc1C(=O)N[C@H]1C[C@H]1C,0.4928571428571429
CC[C@@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCOCC1,0.4928571428571429
COCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1,0.4928571428571429
Cc1nc(/C=N/Nc2ccc(Cl)nn2)c[nH]1,0.4928571428571429
COc1ccc(F)cc1NC(=O)c1sccc1S(=O)(=O)N(C)C,0.4928571428571429
CCCC[C@@H](NC(N)=O)C(=O)Nc1cc(OC)ccc1F,0.4928571428571429
CC(C)C[C@@H](C[NH3+])c1nc(C2CCOCC2)no1,0.4928571428571429
CN(C)N1C(N)=C(C#N)[C@@H](c2cccs2)C2=C1CCCC2=O,0.4928571428571429
CCOc1cc(CO)cc(Br)c1OCc1ccccc1F,0.4928571428571429
CCOc1ccc(F)c(C(=O)OC[C@H]2CCCCO2)c1F,0.4928571428571429
CCSc1ccc(C(=O)N2CC[C@H](C)[C@H](O)C2)cn1,0.4928571428571429
Cc1nsnc1Cn1nnc(C(=O)NC(C)C)c1C,0.4928571428571429
[NH3+][C@H](CO)c1ccc(N2CCOCC2)c(Cl)c1Cl,0.4928571428571429
C[C@@H](NC(=O)N1CCCCCCC1)[C@@H]1CCCO1,0.4857142857142857
Cc1cc(C)cc(NC(=O)CC(C)C)c1,0.4857142857142857
Cc1ccc(NC(=S)NC(C)C)cc1C,0.4857142857142857
CC(C)(C)[C@@H]1CCC(=O)[C@@H](CN2CCOCC2)C1,0.4857142857142857
Cc1nn(C)c(C)c1CN[C@H]1CCC[NH2+]C1,0.4857142857142857
CC(C)CN(CCC#N)C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1,0.4857142857142857
CCNC(=O)c1cccc(NC(=O)NCCCSC)c1,0.4857142857142857
Cc1ccccc1OCC(=O)O[C@@H](C)c1nccs1,0.4857142857142857
CS[C@@H]1CC[C@H](NC(=O)CCC(=O)c2ccc(C)s2)C1,0.4857142857142857
CNC(=O)c1ccc(O[C@@H]2CCC[C@H]([NH3+])C2)nn1,0.4857142857142857
O[C@H](c1c(F)c(F)c(F)c(F)c1F)C(Cl)(Cl)Cl,0.4857142857142857
CCN(C(=O)NC1CC[NH+](C[C@@H](O)COC)CC1)C1CCCC1,0.4857142857142857
O=c1[nH]nc([O-])n1/N=C/c1ccco1,0.4857142857142857
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCCCO)C(=O)C2,0.4857142857142857
CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,0.4785714285714286
CC[C@@H](C)CNc1nc2ccc(Cl)cc2s1,0.4785714285714286
COc1cc(OC)cc([C@H]2CC[NH+](CCC(F)(F)F)C2)c1,0.4785714285714286
COCCNC(=O)/C(C#N)=C/c1cccc(O)c1,0.4785714285714286
CCN[C@H](c1cccnc1)C1([NH+]2CCCCC2)CCCC1,0.4785714285714286
Cc1cc(N2CC[C@H](C)[C@H](O)C2)nc(C)[nH+]1,0.4785714285714286
C=CCOc1ccc(CNc2ccc(OC)cc2)cc1,0.4785714285714286
COc1cccc(C[NH2+]Cc2cccc(Br)c2OC)c1OC,0.4785714285714286
CCN(CC(C)(C)O)C(=O)COCc1ccccc1Cl,0.4785714285714286
CCCCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1,0.4785714285714286
COc1cc(F)c([N+](=O)[O-])c(NC[C@@H](O)c2cnn(C)c2)c1,0.4785714285714286
Clc1ccc(OCCCCSc2ncccn2)cc1Cl,0.4785714285714286
CCCn1ncnc1COc1ccc(C)nc1C[C@H](C)[NH3+],0.4785714285714286
C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+],0.4714285714285714
COC1CC[NH+](CCNc2nccn(C)c2=O)CC1,0.4714285714285714
CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl,0.4714285714285714
C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-],0.4714285714285714
O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1,0.4714285714285714
CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1,0.4714285714285714
CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1,0.4714285714285714
CSc1nncn1/N=C\c1cc(Cl)ccc1F,0.4714285714285714
COC(=O)[C@]1(NC2CC2)CC[C@H](Sc2ncc(C)cn2)C1,0.4714285714285714
COc1ccccc1Nc1nn(CN(C)OC)c(=S)s1,0.4714285714285714
C[NH2+][C@]1(C(=O)[O-])CCC[C@@H](OCC2CCCCC2)C1,0.4714285714285714
CCc1noc(C)c1C[NH+](C[C@@H]1CCCCO1)C(C)C,0.4714285714285714
CCC[NH2+][C@H](Cc1ccccc1)[C@@H]1CN(CC)CCO1,0.4714285714285714
Cc1nc(C[C@@H](N)[C@]2([NH+](C)C)CCC[C@H](C)C2)cs1,0.4714285714285714
C[NH2+]C1CCC([NH+](C)CC(=O)N[C@H](C)c2ccco2)CC1,0.4714285714285714
CC[NH2+][C@@]1(C(=O)OC)CCC[C@@H](Oc2ccccc2)C1,0.4714285714285714
Cc1c(F)cc(N)cc1S(=O)(=O)NCC(N)=O,0.4714285714285714
O=C(CCCO)Nc1ccc(F)cc1F,0.4642857142857143
CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1,0.4642857142857143
C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1,0.4642857142857143
CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1,0.4642857142857143
C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1,0.4642857142857143
C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-],0.4642857142857143
CCCCOc1ccccc1NC(=O)c1scnc1C1CC1,0.4642857142857143
C[C@H](CN(C)C(=O)c1ccc(F)c(F)c1F)C(=O)[O-],0.4642857142857143
C[C@@H](CCO)SCc1ccccc1OC(F)F,0.4642857142857143
COc1ccc(C(=O)O[C@@H](C)[C@@H]2CCCO2)cc1OC(F)F,0.4642857142857143
O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1,0.4571428571428572
CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-],0.4571428571428572
CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1,0.4571428571428572
C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H]1COCCO1,0.4571428571428572
C=CCO[C@H](C)C(=O)Nc1ccc(F)cc1Br,0.4571428571428572
C/C=C/C=C/C(=O)N1C[C@H](C)[C@H](C(=O)OC)C1,0.4571428571428572
O=C(CBr)c1cnc2ccc(Cl)cn12,0.4571428571428572
CSc1cc(-c2cccs2)oc(=O)c1C#N,0.4571428571428572
C=CCN(CC=C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1,0.4571428571428572
CCC[NH2+]C1CCC(O)(Cc2nc(C)cs2)CC1,0.45
Cc1cc(C)cc(OCC(C)(C)C[NH2+]C2CC2)c1,0.45
C[C@@H]1CCC[C@](O)(c2ccc(Cl)s2)CC1,0.45
CCc1nn(C)cc1CNC(=O)C1(CC)CCC1,0.45
C1=C(CC[NH2+]Cc2ccco2)CCCC1,0.45
COCc1ccc(C[NH+](C)Cc2ccccc2O)o1,0.45
CCC[NH2+][C@@H]1COC[C@H]1C(=O)NCc1cscc1C,0.4428571428571429
C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1,0.4428571428571429
CCN(CC)C(=O)c1ccccc1OC(C)=O,0.4428571428571429
CCOCCS(=O)(=O)[N-]c1cc(Br)ccc1O,0.4428571428571429
CN1C[NH+](C)CC2=C1NCNS2(=O)=O,0.4428571428571429
CC(C)c1nc(CSCc2ccnn2C)no1,0.4428571428571429
C[C@H]1CCCC[NH+]1C[C@@H]1CCC(C)(C)[C@@H]1[NH3+],0.4428571428571429
O=c1n(CCO)c2ccccc2n1CCO,0.43571428571428567
Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C,0.43571428571428567
COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1,0.43571428571428567
CC(=O)NCCC(=O)N1CCC[C@@H](C)C1,0.43571428571428567
CC[C@H](C)Sc1nncn1-c1ccccc1C,0.43571428571428567
O=C(CSc1nnnn1C1CC1)N[C@H](CO)C(=O)[O-],0.43571428571428567
CCO[C@@H]1C[C@@H]([NH3+])[C@@H]1Nc1ncc(Cl)cc1F,0.43571428571428567
C[C@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)[C@@H](C)C#N,0.43571428571428567
C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.42857142857142855
CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1,0.42857142857142855
Clc1ccccc1Cn1ccnc1,0.42857142857142855
COCCN1[C@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@@H]1C,0.42857142857142855
CC[C@@H](C)[C@@H](O)C[NH2+][C@@H](c1cccs1)C1CC1,0.42857142857142855
ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl,0.42142857142857143
CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1,0.42142857142857143
O=S(=O)(/N=C(\[O-])c1ccsc1)N1CCCC1,0.42142857142857143
COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C,0.42142857142857143
CC[C@@H](C)N(CC)C(=O)c1ccccc1N,0.42142857142857143
CC(C)C[C@H](C[NH+](C)C)Nc1ncncc1N,0.42142857142857143
COC(=O)c1sccc1NC(=O)[C@@H]1CC[NH2+][C@@H]1C,0.42142857142857143
CCOc1ncnc(S(=O)(=O)CC)c1N,0.41428571428571426
COCCOC[C@H]1CC[NH+](C2C[C@@H](C)O[C@H](C)C2)C1,0.41428571428571426
CC(C)C[C@](C)(O)CNC(=O)CC[C@H](C)O,0.41428571428571426
CCc1ccc(/C=C(\C#N)C(N)=O)s1,0.41428571428571426
CC#CCC(=O)C1([NH+](CC)CC)CCCC1,0.40714285714285714
CCCCn1nc(C)c(C[NH2+]C[C@@H](C)O)c1Cl,0.40714285714285714
CC[C@@H](C)[C@@H]([NH3+])c1ccc(Cl)s1,0.38571428571428573
C=CCN(CC(=O)[O-])C(=O)[C@@H](C[NH3+])C(C)C,0.38571428571428573
CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br,0.37857142857142856
CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C,0.37857142857142856
COC(=C(C#N)C#N)c1cccs1,0.37142857142857144
COCC[C@H](C)C(=O)N[C@@H](C)COC,0.35714285714285715
N#CCC[NH2+]C1(C(=O)[O-])CC1,0.34285714285714286
CCC(CC)[S@](=O)CCC(=O)[O-],0.33571428571428574
CCO[C@H]1C(=O)O[C@H]([C@@H](O)CO)C1=O,0.0
COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccncc4)cc(C)c3C2=O)c1,0.0
CCOC(=O)[C@H](F)[C@@]1(O)CCC[NH+](C(C)C)CC1,0.0
Cc1cccc(COc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1,0.0
c1ccc2c(c1)CC[C@H]([C@H]1CCCc3cccnc31)N2,0.0
C[NH2+][C@@H](C1CCCC1)[C@@H]1CCc2cccnc21,0.0
CCOc1ccc(C[NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)cc1OC,0.0