Class
int64 0
1
| SMILES
stringlengths 15
166
|
|---|---|
0 |
N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
|
0 |
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@H]1F
|
0 |
CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=[NH+]1
|
0 |
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CC1
|
0 |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
|
0 |
CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(N)=[NH2+])cc1
|
0 |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1
|
0 |
NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1
|
0 |
CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
|
0 |
CN1C(=N)N[C@](CCC2CCCCC2)(CC2CCCCC2)C1=O
|
0 |
CCCc1cscc1C[C@H](NC1=[NH+]C(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-]
|
0 |
COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3nc(C)sc32)cc1
|
0 |
CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(N)=[NH2+])cc2)cc1
|
0 |
CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2noc(=O)[n-]2)=[NH+]1
|
0 |
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@H](C(F)(F)F)OC(N)=N1
|
0 |
CC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)Cn2ccc3ccccc32)cc1Cl
|
0 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(C(=O)c3ccccc3)CC[NH2+]2)c1
|
0 |
CC(F)(F)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
|
0 |
C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCC[NH3+])cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1
|
0 |
CN1C(=O)[C@@](c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N
|
0 |
C[C@@H]1CCc2cccc(c2)C[C@@](C)([NH3+])C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1
|
0 |
CCCCCS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)c1
|
0 |
CC(C)Oc1cccc(C[N@H+]2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1
|
0 |
CC(=O)Nc1ccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1
|
0 |
COc1ccc([C@@]2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1
|
0 |
COc1ccc([C@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F
|
0 |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(C)=O)C1
|
0 |
NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1
|
0 |
O=C(O[C@H]1CCS(=O)(=O)c2ccc(Br)cc21)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12
|
0 |
Nc1ncccc1NCc1cc(-c2ccc3cc[nH]c3c2)ccc1OCc1ccccn1
|
0 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)c1
|
0 |
N#Cc1ccc(COC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)cc1Br
|
0 |
C[C@]1(c2cccc(-c3cccc(Cl)c3)c2)[NH+]=C(N)CCO1
|
0 |
CC(C)C[C@@]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O
|
0 |
CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21
|
0 |
COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)CCC(N)=[NH+]2)cc1
|
0 |
CC[C@@H](CC(=O)NC1C2CC3CC(C2)CC1C3)n1c(N)nc2cc(Cl)ccc21
|
0 |
Nc1ncccc1NCc1cccc(-c2ccc3cc[nH]c3c2)c1
|
0 |
NC1=N[C@@]2(c3cccc(-c4cncc(Cl)c4)c3)CCCC[C@H]2O1
|
0 |
N#Cc1ccc(COC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)cc1
|
0 |
Cc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
|
0 |
CN1C(=N)N[C@](C)([C@@H]2C[C@H]2c2ccccc2)CC1=O
|
0 |
O=C(O[C@H]1CCSc2ccc(Br)cc21)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12
|
0 |
Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O
|
0 |
COc1cccc(-c2cccc(CCc3cccc(N)n3)c2)c1
|
0 |
N#CC1(OC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)CCCCC1
|
0 |
CC1(C)Cc2ccccc2/C(=[NH+]/[C@@H](Cc2ccccc2)C(=O)[O-])N1
|
0 |
CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(Br)cc32)N=C1N
|
0 |
NC1=[NH+]C(c2ccccc2)(c2ccccc2)C2=NCCCN21
|
0 |
COc1cncc(-c2cccc(CNc3cccnc3N)c2)c1
|
0 |
COc1ccc([C@]2(C)CCSC(N)=N2)cc1
|
0 |
CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N
|
0 |
CCCCNC(=O)NCc1ccc(CN2C(=N)N[C@](C)(CC(C)C)C2=O)cc1
|
0 |
O=C(OCc1ccccc1)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12
|
0 |
Nc1cccc(CCc2ccc3cc[nH]c3c2)n1
|
0 |
C[C@@]1(c2cccc(-c3cccnc3)c2)N=C(c2ccccc2)C(N)=[NH+]1
|
0 |
O=C(OC1CCOCC1)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12
|
0 |
Nc1nc(CCc2ccc3cc[nH]c3c2)cc(=O)[nH]1
|
0 |
CCCCOc1ccc(CSC(N)=[NH2+])cc1Cl
|
0 |
Nc1ncccc1NCc1ccccc1
|
0 |
CC(C)C[C@@]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O
|
0 |
Fc1ccc(CC2CC[NH2+]CC2)cc1
|
0 |
CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O
|
0 |
Nc1nc2cc(Cl)ccc2n1CCCO
|
0 |
Nc1nc2ccccc2nc1N1CCCC1
|
0 |
Nc1nccc2ccccc12
|
0 |
Nc1ccc2ccccc2n1
|
0 |
Cc1ccc(C)c(OCC(O)C[NH+]2CCOCC2)c1
|
0 |
CCCc1cc(=O)[nH]c(N)n1
|
1 |
CC(C)CC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C
|
1 |
COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)c1
|
1 |
COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3cccc(C)c3)CC[NH2+]2)c1
|
1 |
CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-]
|
1 |
COc1cccc(N2CC3C(=O)N(C)C(N)=NC3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1
|
1 |
CC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C
|
1 |
COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1
|
1 |
CN1C(=O)C2CN(C(=O)c3ccccc3)CC2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
|
1 |
COc1cccnc1N1CC2C(=O)N(C)C(N)=NC2(c2cc(-c3cccc(C#N)c3)cs2)C1
|
1 |
CC#Cc1cncc(-c2cccc(C3(C4CC4)NC(=[NH2+])N(C)C3=O)c2)c1
|
1 |
CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2[NH+]=C1N)C1CCCCC1
|
1 |
COc1ccc(-c2nsc(C)c2C(=O)/N=C(/N)NCc2cc(C)c(NC(C)=O)c(Cl)c2)cc1
|
1 |
CC(C)CNC(=O)C([NH2+]CC(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(C)O
|
1 |
CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C([NH3+])CC(C)C(=O)Nc2ccc(F)cc2)c1
|
1 |
NC1=[NH+]C(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
|
1 |
COc1ccc(-c2nsc(C)c2C(=O)/N=C(/N)NCc2cc(Cl)c(N)c(Cl)c2)cc1
|
1 |
CN1C(=O)CC(C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
|
1 |
CN1C(=[NH2+])NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O
|
1 |
CN1C(=O)C2CN(c3ccccc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N
|
1 |
COc1cccc(-c2cccc(C3(c4ccccc4)NC(=[NH2+])N(C)C3=O)c2)c1
|
1 |
COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)c1
|
1 |
COc1cccc(CN2CC(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(N(C)C)c3)NC2=O)c1
|
1 |
CN1C(=[NH2+])NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O
|
1 |
CN(C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2[NH+]=C1N)C1CCCCC1
|
1 |
CN1C(=[NH2+])NC(c2ccccc2)(c2ccccc2)C1=O
|
1 |
CN(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1
|
1 |
CC(C)(C)C#Cc1ccccc1-c1ccc2nc(N)ccc2c1
|
1 |
Nc1nc2ccccc2cc1CCC(=O)NCC1CCCCC1
|
1 |
CN(C(=O)CCc1cc2ccccc2nc1N)C1CCCCC1
|
1 |
Nc1ccc2cc(-c3ccsc3)ccc2n1
|
1 |
COc1cc(Cl)cc(C[NH+]2CCC(NC(=O)COc3ccc(S(N)(=O)=O)cc3C)CC2)c1OC(C)C
|
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