smiles,score
CCCc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)n(C)n1,0.5
Cc1nc2c(c(Nc3ncc(C)s3)n1)CCN(C(=O)CCc1ccccc1)C2,0.5
CCC1(CC)[C@@H](NC(=O)Nc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC,0.5
CCOC[C@H]1CC[NH+](Cc2ccc(-c3nc4ccccc4s3)o2)C1,0.5
CCn1cc(/C=C/C(=O)c2ccc3ccccc3c2)cn1,0.5
Cc1ccc(CNC(=O)NCc2nnc3n2CCC3)s1,0.5
c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)no1,0.5
CC(C)c1noc(-c2cc[nH+]c(N3CCN(C(=O)[C@H]4C[C@H]4C)CC3)c2)n1,0.5
CCOC(=O)c1nnc2ccccc2c1N1CC[C@@H]([NH+](CC)CC)C1,0.4928571428571429
Cc1ccc(C#N)cc1S(=O)(=O)NCc1ccnc(OC(C)(C)C)c1,0.4928571428571429
CN(CCc1ccc(F)cc1)c1cc(Br)cc(F)c1C(N)=O,0.4928571428571429
COc1cccc(COc2ccc(OC)cc2CCl)c1,0.4928571428571429
O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(F)c(Cl)c1,0.4928571428571429
O=C1/C(=C/c2ccccc2)Oc2c1ccc1c2CN(Cc2cccs2)CO1,0.4928571428571429
CCc1ccc(-c2nc(C(=O)N3CCO[C@H](CC)C3)cs2)cc1,0.4928571428571429
CCOC(=O)c1cccc(NC(=O)c2cn[nH]c2C)c1,0.4928571428571429
CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1,0.4857142857142857
COC(=O)Cc1csc(NC(=O)Cc2coc3cc(C)ccc23)n1,0.4857142857142857
CCc1ccc(N(Cc2ccc(C)s2)C(=O)c2ccc(=O)n(C)n2)cc1,0.4857142857142857
Cc1cc(C)c2nc(N3CCN(C(=O)[C@@H]4CCCCN4S(C)(=O)=O)CC3)sc2c1,0.4857142857142857
C[C@H](OC(=O)c1nc(C2CC2)n2ccccc12)c1cnc2ccccc2c1,0.4857142857142857
CC[C@H](NC(=O)NCc1c(C)noc1C)c1ccc(OC)cc1,0.4857142857142857
COc1ccc(F)cc1C(=O)Nc1nccs1,0.4857142857142857
CCOc1cccc(NC(=O)NCc2ccc(N3CCSCC3)cc2)c1,0.4857142857142857
O=C(NCc1cccs1)C1(c2cccc(Cl)c2)CCC1,0.4857142857142857
CCN1CCC(=NNC(=O)c2ccccc2)CC1,0.4857142857142857
Cc1cccc(C2=CCN(C(=O)Nc3ccc(C(N)=O)c(Cl)c3)CC2)c1,0.4857142857142857
O=C1O[C@H](C(=O)Nc2ccnc3ccnn23)Cc2ccccc21,0.4857142857142857
Cc1cc(N(C)C)ccc1NC(=O)c1c[nH]c2nccc(Cl)c12,0.4857142857142857
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)cc(C)c1,0.4857142857142857
C[C@@H]1CCO[C@@H]1C(=O)N1CC[C@H](C(N)=O)c2ccccc21,0.4857142857142857
CCC[NH2+][C@H](Cc1nn(C)c2ccccc12)c1ncc[nH]1,0.4857142857142857
Cc1ccc(N2CC[C@@H](NS(=O)(=O)c3ccccc3C)C2=O)cc1C,0.4785714285714286
Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccn1,0.4785714285714286
C[C@@H](Sc1nc(/C=C/c2cccs2)n[nH]1)C(=O)N1CCOCC1,0.4785714285714286
Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC[C@@H](C)C2)C(C)C)c1,0.4785714285714286
Cc1cnc(C(=O)Nc2ccc(N(C)C3CC[NH+](C)CC3)cc2)cn1,0.4785714285714286
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1,0.4785714285714286
CC[C@H]1CC(=O)N(Cc2ccccc2C#CCCO)C1,0.4785714285714286
CCCCNC(=O)CCc1c(C)nc2c3ccccc3nn2c1C,0.4785714285714286
CC(C)C1=CN=N[C@H]1[C@H]1CCC[NH+](C[C@@H](C)Cc2ccc3c(c2)OCO3)C1,0.4785714285714286
C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1,0.4714285714285714
O=C(O[C@H]1CCOC1)C1(c2ccc(Cl)c(Cl)c2)CCC1,0.4714285714285714
COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)C[C@@H](C)O2,0.4714285714285714
C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1ccc(Cl)cc1,0.4714285714285714
COc1cc(S(=O)(=O)N2CCN=C2Cc2ccccc2)ccc1Cl,0.4714285714285714
COC(=O)C1(NC(=O)[C@H]2C[C@H]2c2c(F)cccc2F)CCSCC1,0.4714285714285714
CCc1c(C(=O)Nc2ccc3c(c2)NC(=O)CS3)[nH]c(C)c1C(C)=O,0.4714285714285714
COc1cc(NC(=O)[C@H](C)Sc2ccccc2Cl)cc(OC)c1,0.4714285714285714
C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H](C)c1cccc([N+](=O)[O-])c1,0.4714285714285714
O=C(NCCCc1ccccc1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1,0.4714285714285714
C[C@H](NC(=O)Cc1ccc[nH]1)C(=O)N1CCCC[C@H]1C,0.4714285714285714
Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)NCCC(C)C,0.4714285714285714
Cc1cc(N(C)C)ccc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1,0.4642857142857143
C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(OC)ccc1Cl,0.4642857142857143
CCCc1cc(C(=O)NNC(=O)c2cccc(Br)c2)[nH]n1,0.4642857142857143
CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccncc3)cc(C(=O)[O-])c2c1,0.4642857142857143
Cc1nnccc1C(=O)N[C@H](C)c1ccc(Cl)s1,0.4642857142857143
O=C(Cn1nnn(-c2cccs2)c1=O)OC1CCCCC1,0.4642857142857143
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1,0.4642857142857143
O=C(NCCNS(=O)(=O)c1cccc(Cl)c1F)c1cccnc1,0.4642857142857143
Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCO[C@@H]3C(C)C)cnc12,0.4571428571428572
CC(=O)c1c(O)cccc1COc1ccccc1,0.4571428571428572
Cc1noc(C)c1C[C@H](C)C(=O)N[C@@H](C)C1CCCCC1,0.4571428571428572
CC[C@@H](NC(=O)N(C)Cc1ccc(-c2ccccc2)cc1)c1ccncc1,0.4571428571428572
N#Cc1ccnc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)c1,0.4571428571428572
CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1,0.4571428571428572
CCOC(=O)C(C)(C)c1nc(-c2ccccc2)no1,0.4571428571428572
COc1ccc(C(=O)N(C)[C@@H](C)C/C(N)=N/O)cc1O,0.45
CCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1,0.45
CNC(=O)c1ccc(/C=C/C(=O)Nc2c(C)cc(C)nc2Cl)cc1,0.45
CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1,0.45
NC(=O)CCOc1ccc(NC(=O)C[C@H]2CCc3ccccc32)cc1,0.45
COc1cccc(-c2cncc3ccccc23)c1C(=O)N(C(C)C)C(C)C,0.45
C[C@@H](NC(=O)Nc1ccn(-c2ncccc2Cl)n1)[C@@H]1CCCO1,0.45
C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.45
C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1,0.45
CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1,0.45
O=C(NCCCc1nc(-c2ccc(Br)o2)no1)C1CC1,0.45
O=C(C=C1CCSCC1)N[C@@H]1CCC[C@H]1Cc1ccccc1,0.45
Cc1cc2n(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)c(=O)c3ccccc3n2n1,0.45
CCc1ncc(CN(C)C(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)s1,0.45
C[C@@H]1CC[C@@H]([NH2+]C2CCC(NS(C)(=O)=O)CC2)c2ccccc21,0.45
CCC(CC)C(=O)Nc1cnn(-c2ccccc2F)c1,0.45
CCC[NH2+][C@@H]1COC[C@H]1C(=O)NCc1cscc1C,0.4428571428571429
Cc1occc1C(=O)/C(C#N)=C\c1cccc(C(F)(F)F)c1,0.4428571428571429
CC[C@@H](NC(=O)[C@H](C)n1cccn1)c1ccc(C)c(F)c1,0.4428571428571429
C[C@H]([NH3+])c1nc2cc(C(F)(F)F)ccc2n1C,0.4428571428571429
Cc1ccc([C@@H](C)NC(=O)N[C@@H](CCO)c2cccs2)cc1,0.4428571428571429
CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0.4428571428571429
CC[C@@H](CC(=O)NC1(C(=O)OC)CCSCC1)c1ccccc1,0.4428571428571429
COc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)Nc2cccs2)C1,0.4428571428571429
O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1,0.4428571428571429
O=C(NCc1cccnc1)NCc1ccnc(OCC(F)F)c1,0.4428571428571429
Cc1ccc2nc(S[C@H](C)C(=O)NC3CCC(C)CC3)n(C)c(=O)c2c1,0.43571428571428567
CC(C)Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1,0.43571428571428567
O=C(CCCO)Nc1ccc(F)cc1F,0.43571428571428567
COc1ccccc1NC(=O)CSc1ccc(-c2ccccc2OC)nn1,0.43571428571428567
CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)/C=C/SCc1ccco1,0.43571428571428567
COc1cccc([C@@H](C)[NH2+]CCOc2ncccc2Cl)c1,0.43571428571428567
C[C@H]1[C@@H](NC(=O)[C@@H](C)Sc2ncn[nH]2)CCC[C@@H]1C,0.43571428571428567
CCCOc1ccc(Br)cc1C[NH+]1CCC([C@@H](C)O)CC1,0.43571428571428567
Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C,0.43571428571428567
O=C(NCCS(=O)(=O)c1ccccc1)N1CCC[C@@H]2CCC[C@@H]21,0.43571428571428567
C[C@@H](NC(=O)N1CCCCCCC1)[C@@H]1CCCO1,0.43571428571428567
CCN(CC)C(=O)C[C@@H](C)[NH2+][C@H](C)c1cccc(F)c1F,0.42857142857142855
C=CCN(C(=O)C/C=C/c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1,0.42857142857142855
CC[C@@H](C)CNc1nc2ccc(Cl)cc2s1,0.42857142857142855
CCC[C@@H]1CN(C(=O)C(=O)Nc2ccc(C)nc2Cl)CCO1,0.42857142857142855
N#CC1(NC(=O)COc2cccc(Cl)c2)CCCC1,0.42857142857142855
Cc1c(F)cc(N)cc1S(=O)(=O)N[C@@H](C)C1CC1,0.42857142857142855
COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1,0.42142857142857143
CC[C@@H]1CCCCN1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0.42142857142857143
CCCC(=O)N[C@@H]1CCC[NH+](Cc2ncccc2C)C1,0.42142857142857143
CCOC(=O)[C@H]1CCCN(C(=O)c2cc(C(C)C)n(C)n2)C1,0.42142857142857143
C[C@H]([NH2+]Cc1nc(Cc2ccccc2)no1)[C@@H](C)n1cccn1,0.42142857142857143
CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1,0.41428571428571426
CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,0.41428571428571426
COC(=O)[C@@H](C)Sc1nnc(Nc2cccc(Br)c2)s1,0.41428571428571426
CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1,0.41428571428571426
CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-],0.40714285714285714
COCCN1C[C@H](C(=O)N(Cc2cccc(Cl)c2)C(C)C)CC1=O,0.40714285714285714
Clc1ccccc1Cn1ccnc1,0.40714285714285714
C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+],0.39999999999999997
CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1,0.39999999999999997
CCOc1ncnc(S(=O)(=O)CC)c1N,0.39999999999999997
CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1,0.39999999999999997
CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C,0.39999999999999997
COCc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1,0.39999999999999997
CC[C@@H](C)NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O,0.39999999999999997
C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-],0.39285714285714285
O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1,0.38571428571428573
CCC[NH2+]C1CCC(O)(Cc2nc(C)cs2)CC1,0.38571428571428573
CCOC(=O)c1sc(/C=C/c2nc3c(s2)CCC3)nc1C,0.38571428571428573
CC[NH2+][C@@H](CC)c1ccccc1OCc1cccc(F)c1,0.38571428571428573
Cc1cc(C)cc(OCC(C)(C)C[NH2+]C2CC2)c1,0.38571428571428573
CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1,0.37142857142857144
CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl,0.37142857142857144
C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1,0.37142857142857144
COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1,0.36428571428571427
CC[C@@H](C)[C@@H]([NH3+])c1ccc(Cl)s1,0.35714285714285715
C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1,0.35714285714285715
CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br,0.34285714285714286
O=c1n(CCO)c2ccccc2n1CCO,0.34285714285714286
CC#CCC(=O)C1([NH+](CC)CC)CCCC1,0.33571428571428574
COCC[C@H](C)C(=O)N[C@@H](C)COC,0.31428571428571433
CCC(CC)[S@](=O)CCC(=O)[O-],0.2928571428571428
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