smiles,score
CC[C@@H](C)CNc1nc2ccc(Cl)cc2s1,0.5
CCOC(=O)[C@H]1CCCN(C(=O)c2cc(C(C)C)n(C)n2)C1,0.5
COc1cc(CNC(=O)c2occc2Br)ccn1,0.5
CCNc1ccc2c(OC)ccc(F)c2n1,0.5
CCCCOc1ccccc1NC(=O)c1scnc1C1CC1,0.5
CCCNC(=O)[C@H]1CS[C@H](c2ccccc2O)N1C(C)=O,0.5
COc1ccccc1Nc1nn(CN(C)OC)c(=S)s1,0.5
CC(=O)N[C@H](C)C(=O)Nc1ccc(Sc2nncs2)c(Cl)c1,0.5
Oc1ccccc1/C=[NH+]/CCC/[NH+]=C/c1ccccc1O,0.5
Cc1nc(-c2ccc(Cl)s2)sc1C(=O)N[C@H]1C[C@H]1C,0.5
CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1,0.5
O=C(COc1ccc(Br)cc1)N[C@H]1CCS(=O)(=O)C1,0.5
Cc1nn(C)cc1/C=N/NC(=O)c1ccncc1,0.5
CCCn1/c(=N/C(=O)[C@@H](CCSC)NC(N)=O)[nH]c2ccccc21,0.5
O=C(NCc1ccnc(OCC(F)F)c1)NCc1cscn1,0.5
Clc1ccc(OCCCCSc2ncccn2)cc1Cl,0.5
C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+],0.4928571428571429
CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1,0.4928571428571429
CCC1(CC)[C@@H](NC(=O)Nc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC,0.4928571428571429
Cc1c(F)cc(N)cc1S(=O)(=O)N[C@@H](C)C1CC1,0.4928571428571429
CN(C(=O)CSCC(F)(F)F)c1cccc([N+](=O)[O-])c1,0.4928571428571429
CSc1nncn1/N=C\c1cc(Cl)ccc1F,0.4928571428571429
CC(C)CCc1noc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)n1,0.4928571428571429
COC(=O)[C@]1(NC2CC2)CC[C@H](Sc2ncc(C)cn2)C1,0.4928571428571429
Cc1nn(C)c(C)c1CN[C@H]1CCC[NH2+]C1,0.4928571428571429
COCCNC(=O)/C(C#N)=C/c1cccc(O)c1,0.4928571428571429
C=CCNC(=O)Nc1ccc(F)c(NC(=O)OC)c1,0.4928571428571429
CCc1noc(C)c1C[NH+](C[C@@H]1CCCCO1)C(C)C,0.4928571428571429
Cc1ccccc1OCC(=O)O[C@@H](C)c1nccs1,0.4928571428571429
CCOc1ccc(F)c(C(=O)OC[C@H]2CCCCO2)c1F,0.4928571428571429
CCCn1ncnc1COc1ccc(C)nc1C[C@H](C)[NH3+],0.4928571428571429
O[C@H](c1c(F)c(F)c(F)c(F)c1F)C(Cl)(Cl)Cl,0.4928571428571429
C=CCN(CC=C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1,0.4928571428571429
CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1,0.4857142857142857
C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-],0.4857142857142857
CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)/C=C/SCc1ccco1,0.4857142857142857
Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)NCCC(C)C,0.4857142857142857
Cc1cc(C)cc(NC(=O)CC(C)C)c1,0.4857142857142857
Cc1ccc(NC(=S)NC(C)C)cc1C,0.4857142857142857
C[C@H](CN(C)C(=O)c1ccc(F)c(F)c1F)C(=O)[O-],0.4857142857142857
CC(C)(C)[C@@H]1CCC(=O)[C@@H](CN2CCOCC2)C1,0.4857142857142857
CCNC(=O)c1cccc(NC(=O)NCCCSC)c1,0.4857142857142857
COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2,0.4857142857142857
CS[C@@H]1CC[C@H](NC(=O)CCC(=O)c2ccc(C)s2)C1,0.4857142857142857
Cc1nc(C[C@@H](N)[C@]2([NH+](C)C)CCC[C@H](C)C2)cs1,0.4857142857142857
C[NH2+]C1CCC([NH+](C)CC(=O)N[C@H](C)c2ccco2)CC1,0.4857142857142857
CCSc1ccc(C(=O)N2CC[C@H](C)[C@H](O)C2)cn1,0.4857142857142857
CN(C)c1cccc(C(=O)OCC(=O)C(C)(C)C)c1,0.4857142857142857
CC(C)CCNC(=O)[C@@H](C)Oc1ccc(N)cc1C(=O)[O-],0.4857142857142857
O=C(NCCCc1nc(-c2ccc(Br)o2)no1)C1CC1,0.4785714285714286
C[C@@H]1CCC[C@](O)(c2ccc(Cl)s2)CC1,0.4785714285714286
CCN[C@H](c1cccnc1)C1([NH+]2CCCCC2)CCCC1,0.4785714285714286
CC(C)C[C@@H](C[NH3+])c1nc(C2CCOCC2)no1,0.4785714285714286
COc1cccc(C[NH2+]Cc2cccc(Br)c2OC)c1OC,0.4785714285714286
Cc1cnc2nc(C[C@H](O)C(F)(F)F)[nH]c2c1,0.4785714285714286
CCCCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1,0.4785714285714286
CNC(=O)c1ccc(O[C@@H]2CCC[C@H]([NH3+])C2)nn1,0.4785714285714286
Cc1nsnc1Cn1nnc(C(=O)NC(C)C)c1C,0.4785714285714286
CCN(C(=O)NC1CC[NH+](C[C@@H](O)COC)CC1)C1CCCC1,0.4785714285714286
[NH3+][C@H](CO)c1ccc(N2CCOCC2)c(Cl)c1Cl,0.4785714285714286
N#Cc1ccc(OCCn2cc(Cl)cn2)cc1,0.4785714285714286
C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.4714285714285714
Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C,0.4714285714285714
C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1,0.4714285714285714
C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-],0.4714285714285714
CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1,0.4714285714285714
CCO[C@@H]1C[C@@H]([NH+](C)C[C@@H]2CCCN(S(C)(=O)=O)C2)C12CCCCC2,0.4714285714285714
C/C=C/C=C/C(=O)N1C[C@H](C)[C@H](C(=O)OC)C1,0.4714285714285714
CCc1nn(C)cc1CNC(=O)C1(CC)CCC1,0.4714285714285714
COCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1,0.4714285714285714
CCN(CC(C)(C)O)C(=O)COCc1ccccc1Cl,0.4714285714285714
CSc1cc(-c2cccs2)oc(=O)c1C#N,0.4714285714285714
CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1,0.4642857142857143
COC1CC[NH+](CCNc2nccn(C)c2=O)CC1,0.4642857142857143
CC[C@H](C)Sc1nncn1-c1ccccc1C,0.4642857142857143
C[C@H]1C[C@H]([NH+]2CC[C@H](S(=O)(=O)NC3CC3)C2)CC(C)(C)C1,0.4642857142857143
CCc1noc(CN(CC)C(=O)C(C)(C)NC(=O)c2cccs2)n1,0.4642857142857143
CC(C)(C)OC(=O)NC1CCN(CC(=O)c2nccs2)CC1,0.4642857142857143
CCC[NH2+][C@@H]1COC[C@H]1C(=O)NCc1cscc1C,0.4571428571428572
CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,0.4571428571428572
CCC[NH2+]C1CCC(O)(Cc2nc(C)cs2)CC1,0.4571428571428572
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1,0.4571428571428572
O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1,0.4571428571428572
C[C@@H](CCO)SCc1ccccc1OC(F)F,0.4571428571428572
CCCCn1nc(C)c(C[NH2+]C[C@@H](C)O)c1Cl,0.4571428571428572
O=C(CBr)c1cnc2ccc(Cl)cn12,0.4571428571428572
CC(C)c1nc(CSCc2ccnn2C)no1,0.4571428571428572
COC(=O)c1sccc1NC(=O)[C@@H]1CC[NH2+][C@@H]1C,0.4571428571428572
O=C(CCCO)Nc1ccc(F)cc1F,0.45
CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-],0.45
CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl,0.45
CC(=O)NCCC(=O)N1CCC[C@@H](C)C1,0.45
CCN(CC)C(=O)c1ccccc1OC(C)=O,0.45
COCCOC[C@H]1CC[NH+](C2C[C@@H](C)O[C@H](C)C2)C1,0.45
C1=C(CC[NH2+]Cc2ccco2)CCCC1,0.45
COCc1ccc(C[NH+](C)Cc2ccccc2O)o1,0.45
O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1,0.4428571428571429
C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1,0.4428571428571429
C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1,0.4428571428571429
C=CCO[C@H](C)C(=O)Nc1ccc(F)cc1Br,0.4428571428571429
CCOCCS(=O)(=O)[N-]c1cc(Br)ccc1O,0.4428571428571429
CCO[C@@H]1C[C@@H]([NH3+])[C@@H]1Nc1ncc(Cl)cc1F,0.4428571428571429
CN(C)N1C(N)=C(C#N)[C@@H](c2cccs2)C2=C1CCCC2=O,0.4428571428571429
CC#CCC(=O)C1([NH+](CC)CC)CCCC1,0.43571428571428567
Clc1ccccc1Cn1ccnc1,0.43571428571428567
CC(C)CN(CCC#N)C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1,0.43571428571428567
CC[C@@H](C)N(CC)C(=O)c1ccccc1N,0.43571428571428567
CN1C[NH+](C)CC2=C1NCNS2(=O)=O,0.43571428571428567
O=c1[nH]nc([O-])n1/N=C/c1ccco1,0.43571428571428567
C[C@H]1CCCC[NH+]1C[C@@H]1CCC(C)(C)[C@@H]1[NH3+],0.43571428571428567
O=c1n(CCO)c2ccccc2n1CCO,0.42857142857142855
CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1,0.42857142857142855
CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1,0.42857142857142855
C[NH+](C)CCSc1ccc(NC(=O)C2CC2)nn1,0.42857142857142855
COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C,0.42857142857142855
O=C(CSc1nnnn1C1CC1)N[C@H](CO)C(=O)[O-],0.42857142857142855
CCc1ccc(/C=C(\C#N)C(N)=O)s1,0.42857142857142855
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCCCO)C(=O)C2,0.42857142857142855
C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H]1COCCO1,0.42142857142857143
O=S(=O)(/N=C(\[O-])c1ccsc1)N1CCCC1,0.42142857142857143
CC(C)C[C@](C)(O)CNC(=O)CC[C@H](C)O,0.42142857142857143
CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1,0.41428571428571426
COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1,0.41428571428571426
CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1,0.41428571428571426
CC(C)C[C@H](C[NH+](C)C)Nc1ncncc1N,0.41428571428571426
C[C@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)[C@@H](C)C#N,0.40714285714285714
CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br,0.39999999999999997
COCCN1[C@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@@H]1C,0.39999999999999997
CC[C@@H](C)[C@@H](O)C[NH2+][C@@H](c1cccs1)C1CC1,0.39999999999999997
CC[C@@H](C)[C@@H]([NH3+])c1ccc(Cl)s1,0.39285714285714285
CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1,0.38571428571428573
CCOc1ncnc(S(=O)(=O)CC)c1N,0.38571428571428573
CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C,0.38571428571428573
CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1,0.37857142857142856
C=CCN(CC(=O)[O-])C(=O)[C@@H](C[NH3+])C(C)C,0.37857142857142856
COCC[C@H](C)C(=O)N[C@@H](C)COC,0.35714285714285715
ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl,0.35714285714285715
COC(=C(C#N)C#N)c1cccs1,0.35714285714285715
CCC(CC)[S@](=O)CCC(=O)[O-],0.33571428571428574
N#CCC[NH2+]C1(C(=O)[O-])CC1,0.3
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
Cc1cc(=O)[nH]c(SCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1,0.0
CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)c1ccco1,0.0
C[NH2+][C@@H](C1CCCC1)[C@@H]1CCc2cccnc21,0.0
CCOc1ccc(C[NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)cc1OC,0.0
CC[C@@H](NC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1)[C@H]1CCCO1,0.0