smiles
stringlengths 2
323
| selfies
stringlengths 4
1.08k
| target
int64 0
1
|
|---|---|---|
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1C[NH3+] | [C][O][/N][=C][\C][N][Branch2][Ring1][P][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Ring1][=N][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1][C][NH3+1] | 0 |
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][NH1][C][=C][Branch1][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][N][=C][Ring1][S] | 0 |
CNC1=[NH+]c2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 | [C][N][C][=NH1+1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N+1][Branch1][C][O-1][C][Ring2][Ring1][Ring1] | 0 |
CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 | [C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2] | 0 |
Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C | [C][N][C][=N][C][=C][Ring1][Branch1][C@@][Branch1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][N][Ring1][#C][C] | 1 |
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12 | [C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][Branch2][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | 0 |
Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1 | [C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][Branch2][C][N+1][Branch1][C][C][Branch1][C][C][C][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][N][=C][N][=C][Ring1][#C][C][=N][Ring2][Ring1][Ring1] | 1 |
CN1CCC[NH+]=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1 | [C][N][C][C][C][NH1+1][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | 0 |
CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1 | [C][N][C][C][C][Branch2][Ring2][#Branch1][C][N][C][C][=C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][Ring1][S][N][=Ring2][Ring1][Ring2][C][C][Ring2][Ring1][N] | 1 |
Cn1cc[nH]c1=S | [C][N][C][=C][NH1][C][Ring1][Branch1][=S] | 0 |
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][C@@H1][Branch1][C][O][C][=C][C@@][Ring1][#Branch2][Ring1][#Branch1][C][C][N][Branch1][C][C][C][Ring1][S] | 1 |
CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O | [C][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@H1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O][=O] | 0 |
Cn1nc(C(=O)NC2CC3CCCC(C2)[NH+]3C)c2ccccc21 | [C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | 0 |
CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1 | [C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
Cn1nnc2c(C(N)=O)ncn2c1=O | [C][N][N][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][N][Ring1][Branch2][C][Ring1][N][=O] | 1 |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 | [C][O][/N][=C][Branch2][Ring2][=Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1] | 0 |
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21 | [C][O][C@@][Branch1][O][N][C][=Branch1][C][=O][C][S][C][C][#N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@@H1][Ring1][P][Ring2][Ring1][N] | 0 |
CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21 | [C][O][C@@][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=Branch1][=C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][S][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@@H1][Ring1][P][Ring2][Ring2][C] | 0 |
CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21 | [C][O][C@@][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][O][C@@H1][Ring1][P][Ring2][Ring2][C] | 0 |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1 | [C][O][/N][=C][Branch2][Branch1][C][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][C][C][S][C][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][N][Ring1][Branch2][C][C][S][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1] | 0 |
CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O | [C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O] | 0 |
CN(CCOc1ccc(CC2SC(=O)[N-]C2=O)cc1)c1ccccn1 | [C][N][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N-1][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] | 0 |
COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C] | 0 |
CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1 | [C][N][Branch2][Ring2][=Branch1][C][C][C][C][C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N+1][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N+1][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2] | 0 |
CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I | [C][N][Branch2][=Branch1][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][I][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=C][Ring2][Ring1][N][I][C][=C][Branch1][C][I][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=C][Ring2][Ring1][N][I] | 0 |
CN(C)N/N=C1/N=CN=C1C(N)=O | [C][N][Branch1][C][C][N][/N][=C][/N][=C][N][=C][Ring1][Branch1][C][Branch1][C][N][=O] | 1 |
CN(C)c1nc(N(C)C)nc(N(C)C)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N] | 0 |
CCOCCn1c(N2CCC[NH+](C)CC2)nc2ccccc21 | [C][C][O][C][C][N][C][Branch1][=N][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | 0 |
CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 | [C][C][O][C][=N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][O][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | 0 |
CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-] | [C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1] | 0 |
CCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][Branch1][C][C][=C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | 1 |
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)[O-] | [C][C][O][C][=C][C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][C][=Branch1][C][=O][O-1] | 0 |
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1ccccc1S2 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][C][=Branch1][C][=O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | 0 |
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][N] | 0 |
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch2][Ring1][=Branch2][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1] | 0 |
CCOC(=O)c1cncn1C(C)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][S][Ring1][=Branch2][N][=C][Ring2][Ring1][Ring2] | 0 |
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 | [C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=C] | 0 |
CCOC(=O)C1(c2ccccc2)CC[NH+](CCc2ccc(N)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH1+1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] | 0 |
CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][=N] | 0 |
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Ring1][#C][=O] | 0 |
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1][S][C][C][S][Ring1][#Branch2] | 0 |
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@H]2CCCC[C@@H]21 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][N] | 0 |
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCC[C@@H]21 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][O] | 0 |
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)([O-])[O-])n1 | [C][C][O][/N][=C][Branch2][Branch1][=Branch1][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][=Branch1][S][C][=N][C][Branch1][N][C][=C][C][=N+1][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][S][C@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][=N][S][C][Branch1][#Branch2][N][P][=Branch1][C][=O][Branch1][C][O-1][O-1][=N][Ring1][#Branch2] | 0 |
CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O | [C][C][N][C][=Branch1][C][=O][C][C][C][/C][=C][\C][C@@H1][C@@H1][Branch1][P][/C][=C][/C@@H1][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][C][O] | 0 |
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 | [C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | 0 |
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O | [C][C][N][C][C][N][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][P][=O] | 0 |
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O | [C][C][N][C][C][N][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring2][=Branch2][=O] | 0 |
CCn1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nc1=O | [C][C][N][C][=C][C][Branch2][Ring1][Ring2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][Ring1][P][=O] | 0 |
CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21 | [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring1][#C] | 0 |
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21 | [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][N][=C][Ring1][=N][Ring2][Ring1][Branch1] | 0 |
CCN1CC(CC[NH+]2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O | [C][C][N][C][C][Branch1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O] | 0 |
CCn1nc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3 | [C][C][N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=C][O][C][O][Ring1][#Branch1] | 0 |
CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12 | [C][C][N][Branch1][Ring1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][N][C][=Branch1][C][=O][C][=C][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][/C][=C][Branch1][C][C][/C][=C][/C][N][C][=Branch1][C][=O][/C][=C][/C@@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Ring2][Ring2][=Branch1][Ring2][Ring2][Ring1] | 0 |
CCN(CC)C(=O)C1C[NH+]2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][NH1+1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][C][O][C][Branch1][C][C][=O] | 0 |
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][O][Ring1][#Branch1][=C][Ring1][P] | 0 |
CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 | [C][C][C][S][C][=N][C][Branch2][Ring1][Branch1][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][N][=N][N][Branch2][Ring1][C][C@@H1][C][C@H1][Branch1][Branch1][O][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Ring1][S][=N][Ring2][Ring1][S] | 0 |
CCCOC(=O)Cn1cc(I)c(=O)c(I)c1 | [C][C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][I][C][=Branch1][C][=O][C][Branch1][C][I][=C][Ring1][=Branch2] | 0 |
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CC[NH2+]CC2)cc1)C(=O)[O-] | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][C][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][O-1] | 0 |
CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2 | [C][C][C][C][O][C][C][O][C][C][O][C][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][C][C][C][O][C][O][Ring1][#Branch2] | 0 |
CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch1][=N][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S] | 0 |
CCCCOc1ccc(C(=O)CC[NH+]2CCCCC2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | 0 |
CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2 | [C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][S][C][C][N][Branch2][Ring1][N][C][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring1][S][C][C][Ring2][Ring1][#Branch1] | 1 |
CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 | [C][C][C][C][C][O][C][=C][C][=C][Branch2][#Branch2][Ring1][C][=C][C][=C][Branch2][=Branch2][#Branch1][C][=C][C][=C][Branch2][Branch2][O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][Ring2][Branch1][=Branch1][=O][C][=C][Ring2][Branch1][S][C][=C][Ring2][=Branch1][=Branch1][C][=C][Ring2][=Branch1][N] | 0 |
CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 | [C][C][C][C][C][O][C][=C][C][=C][Branch2][O][C][C][=C][C][Branch2][#Branch2][#Branch1][C][=C][C][=C][Branch2][=Branch2][O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][O][C@H1][Branch1][C][O][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][Ring2][Branch1][=C][=O][C][=C][Ring2][=Branch1][Branch2][=N][O][Ring2][=Branch1][=N][C][=C][Ring2][#Branch1][Ring1] | 0 |
CCCCCCOC(=O)/[NH+]=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 | [C][C][C][C][C][C][O][C][=Branch1][C][=O][/NH1+1][=C][Branch1][C][/N][C][=C][C][=C][Branch2][Ring2][=C][N][C][C][=N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][C][=C][Ring2][Ring2][C] | 0 |
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1] | 0 |
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCC[NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)[O-])C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C | [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@@H1][Ring2][=Branch1][Branch2][C] | 0 |
CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21 | [C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][=C][Ring1][#Branch1] | 0 |
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 | [C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C@@H1][Ring1][=C][Ring1][#Branch1] | 0 |
CCCCC[C@@H](O)CC[C@H]1[C@@H]2Cc3cccc(OCC(=O)[O-])c3C[C@@H]2C[C@@H]1O | [C][C][C][C][C][C@@H1][Branch1][C][O][C][C][C@H1][C@@H1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][Ring1][O][C][C@@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][C][O] | 0 |
CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 | [C][C][C][C][C][=NH1+1][C][=C][Branch2][Ring1][C][/C][=C][Branch1][=Branch2][\C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O-1][N][Ring1][S][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | 0 |
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)[O-])C(C)C | [C][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N-1][Ring1][Branch1][C][=C][Ring1][P][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C] | 0 |
CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1 | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCCCC(F)(F)[C@@]1(O)CC[C@@H]2[C@H](CCCCCCC(=O)[O-])C(=O)C[C@H]2O1 | [C][C][C][C][C][Branch1][C][F][Branch1][C][F][C@@][Branch1][C][O][C][C][C@@H1][C@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][C@H1][Ring1][#C][O][Ring2][Ring1][Ring2] | 0 |
CCCC[NH+](CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 | [C][C][C][C][NH1+1][Branch1][Branch1][C][C][C][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch2] | 0 |
CCCC[NH+](CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 | [C][C][C][C][NH1+1][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 | [C][C][C][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][#C] | 0 |
CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)[nH]n12 | [C][C][C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][=C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][Ring1][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][O][C][C][NH1][N][Ring2][Ring1][#C][Ring2][Ring1][O] | 0 |
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 | [C][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N-1][N][=Ring1][Branch1][C][=C][Ring1][P] | 0 |
CCCc1cc(=O)[nH]c(=S)[nH]1 | [C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2] | 0 |
CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12 | [C][C][C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][Ring1][C][C][C][Ring2][Ring1][Branch2][=Ring1][N] | 0 |
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12 | [C][C][C][C][=N][N][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C][C][=N][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch2] | 0 |
CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C | [C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N+1][Ring1][=Branch1][Branch1][C][C][C] | 0 |
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O | [C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][#Branch2][=O] | 0 |
C=CCC1(C(C)CCC)C(=O)NC(S)=[NH+]C1=O | [C][=C][C][C][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][S][=NH1+1][C][Ring1][=N][=O] | 0 |
CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1 | [C][C][C][NH2+1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCC[NH2+]C(C)C(=O)Nc1c(C)csc1C(=O)OC | [C][C][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][O][C] | 0 |
CCC[NH2+][C@H]1CCc2nc(N)sc2C1 | [C][C][C][NH2+1][C@H1][C][C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][Ring1][#Branch2] | 0 |
CCC[NH+]1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | [C][C][C][NH1+1][C][C@H1][Branch1][Ring2][C][S][C][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring1][Ring1] | 0 |
CCC[NH+](CCc1cccs1)[C@H]1CCc2c(O)cccc2C1 | [C][C][C][NH1+1][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | 0 |
CCC[NH+](CCC)CCc1cccc2c1CC(=O)N2 | [C][C][C][NH1+1][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | 0 |
CCC[C@@]1(CCc2ccccc2)CC([O-])=C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | [C][C][C][C@@][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O-1][=C][Branch2][Ring2][N][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch2][Ring1][O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][Ring2][Ring2][#Branch1] | 0 |
CCC[C@H]([NH2+][C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)OCC | [C][C][C][C@H1][Branch2][Ring1][=C][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][N][C][=Branch1][C][=O][O][C][C] | 0 |
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 | [C][C][C][C@H1][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | 0 |
CCc1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 | [C][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][N][Ring1][S] | 0 |
CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch1] | 1 |