SMILES
stringlengths 4
389
| Y
float64 0.01
700
|
|---|---|
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1
| 0.16
|
[NH3+]C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3c[n-]nn3)CSC12)c1ccc(O)cc1
| 0.22
|
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1
| 0.13
|
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1
| 0.12
|
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)C(O)c4ccccc4)C3SC2)s1
| 0.13
|
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)c1nsc(N)n1
| 0.27
|
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1
| 0.28
|
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C)CSC12)c1csc(N)n1
| 0.28
|
C=CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N/OCC(=O)[O-])c3csc(N)n3)C2SC1
| 0.24
|
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12)c1csc(N)n1
| 0.2
|
COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21
| 0.13
|
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CSC12)c1csc(N)n1
| 0.05
|
O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N12
| 0.14
|
CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O
| 0.17
|
[NH3+]Cc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CSC12
| 0.17
|
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(Cn3ccc(=[NH2+])n3CCO)CSC12)c1csc(N)n1
| 0.3
|
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1
| 0.19
|
COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21
| 0.13
|
COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC21
| 0.17
|
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CSC12)c1nsc(N)n1
| 0.24
|
O=C([O-])C1=C(C[n+]2ccc(CCS(=O)(=O)[O-])cc2)CSC2C(NC(=O)C(NC(=O)c3nc[nH]c3C(=O)[O-])c3ccccc3)C(=O)N12
| 0.21
|
Cc1cc([O-])c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)cn1
| 0.15
|
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CSC12)c1csc(N)n1
| 0.24
|
C/C=C/C1=C(C(=O)[O-])N2C(=O)C(NC(=O)C([NH3+])c3ccc(O)cc3)C2SC1
| 0.21
|
CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CSC12)c1nsc(NP(=O)([O-])O)n1
| 0.53
|
CC(C)(O/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)[O-]
| 0.31
|
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=CCSC12)c1csc(N)n1
| 0.2
|
Nc1nc(/C(=N\O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(C5CC[NH2+]C5)C4=O)CSC23)ns1
| 0.27
|
Cn1c(N)c(NC(=O)NCC[NH3+])c[n+]1CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N/OC(C)(C)C(=O)[O-])c3nsc(N)n3)C2SC1
| 0.17
|
CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CSC12)c1csc(N)n1
| 0.12
|
CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC12)c1ccco1
| 0.15
|
CC(C)CC(NC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)C(C)O)B(O)O
| 0.87
|
CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C([NH3+])c3ccccc3)C2SC1
| 0.21
|
O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
| 0.46
|
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3cccs3)C2SC1
| 0.07
|
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1
| 0.13
|
CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C([NH3+])C3=CCC=CC3)C2SC1
| 0.21
|
COCc1c(C(C)C)nc(C(C)C)c(/C=C/C(O)CC(O)CC(=O)[O-])c1-c1ccc(F)cc1
| 0.33
|
CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C)C(N)=O
| 0.39
|
O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1
| 0.26
|
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
| 0.94
|
O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
| 0.2
|
CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
| 0.25
|
Cc1ncsc1CCCl
| 6.6
|
Clc1cccc(N2CC[NH2+]CC2)c1
| 2.5
|
CC[NH+](CC)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12
| 140
|
C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1
| 3.3
|
C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
| 10
|
CCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1
| 0.19
|
C[NH+](C)C1C([O-])=C(C(N)=O)C(=O)C2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
| 0.9
|
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
| 3.9
|
c1ccc(C2(c3ccccc3)CC2C2=[NH+]CCN2)cc1
| 4.1
|
CCC#CCC(C)C(O)C#CC1C(O)CC2C/C(=C\COCC(=O)[O-])CC21
| 0.08
|
CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
| 2.9
|
Nc1ccn(CC(CO)OCP(=O)([O-])[O-])c(=O)n1
| 0.49
|
CC1(C)CC1C(=O)N/C(=C\CCCCSCC([NH3+])C(=O)[O-])C(=O)[O-]
| 0.15
|
O=C([O-])C(CCc1ccccc1)[NH2+]C1CCCN2CCCC(C(=O)[O-])N2C1=O
| 3.7
|
CC(C)C1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(Cc2ccccc2)C(=O)N1C
| 0.26
|
COc1ccc(C2(C#N)CCC(C(=O)[O-])CC2)cc1OC1CCCC1
| 0.23
|
CN/C(=N\CCSCc1nc[nH]c1C)NC#N
| 1.2
|
CC([NH2+]CCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
| 17.6
|
O=C([O-])CCCC[NH+](CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)[O-])cc1
| 0.24
|
O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O
| 2.1
|
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CCCOc2ccc(F)cc2)CC1OC
| 1.2
|
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
| 0.14
|
C[NH+](C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
| 12
|
Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1
| 7.7
|
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O
| 1.5
|
O=C([O-])C1/C(=C/CO)OC2CC(=O)N21
| 0.22
|
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nnn[n-]3)c2)nc1OCCO
| 0.23
|
COc1ccc(C2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)C2OC(C)=O)cc1
| 9.7
|
CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
| 0.58
|
[NH3+]C1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1
| 1.9
|
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)[NH+](C)C1
| 0.79
|
O=P([O-])([O-])C(Cl)(Cl)P(=O)([O-])O
| 0.88
|
Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1F
| 1.75
|
C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
| 13
|
O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
| 2.9
|
Clc1cccc(Cl)c1NC1=[NH+]CCN1
| 3.3
|
C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
| 1.6
|
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCC[NH2+]2)C1
| 15.4
|
CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C
| 1.6
|
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C
| 2
|
COc1ccc2c3c1OC1C(O)C=CC4C(C2)[NH+](C)CCC341
| 3.5
|
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
| 6.1
|
Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2
| 0.76
|
CN1C(=O)CCC1c1cccnc1
| 1.1
|
O=c1ccc2ccccc2o1
| 1.1
|
CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3CCS(=O)C3)SC12
| 0.21
|
N#CN
| 0.78
|
C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1
| 16.5
|
O=P1(N(CCCl)CCCl)[NH2+]CCCO1
| 0.73
|
C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
| 3.3
|
CCCC(Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1
| 3.41
|
Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1
| 0.67
|
Cn1c(CNc2ccc(C(N)=[NH2+])cc2)nc2cc(C(=O)N(CCC(=O)[O-])c3ccccn3)ccc21
| 0.85
|
CN(C)N=Nc1nc[nH]c1C(N)=O
| 1.2
|
O=C(/C=C/c1ccc(C[NH+](CCO)CCc2c[nH]c3ccccc23)cc1)NO
| 2.17
|
CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCC[NH+](C)C)NC3=O
| 0.14
|
Nc1cc[nH+]cc1
| 2.6
|
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