smiles
stringlengths 2
148
|
|---|
CCOc1ccccc1CNC(=O)c1ccc2c(c1)NC(=O)[C@@H]([C@H](C)CC)N2 |
C#CCN(CC)Cc1cccc(Cl)c1 |
C=CCCO[C@@H](C)C(=O)Oc1cccc(C(=O)NC)c1 |
Cc1cc(CC(=O)Nc2cc(C(=O)N(C)C)ccc2F)no1 |
O=C(c1coc(CN2CC[NH+](Cc3ccccc3)CC2)n1)N1CCC[C@H](O)C1 |
O=C1C[C@H](C(=O)NC2CCCCCCC2)c2ccc(F)cc2N1 |
N#Cc1ccccc1CN1CCC[C@H](C[N-]S(N)(=O)=O)C1 |
COC(=O)c1cccc(CCNC(=O)c2ccn3ccnc3c2)c1 |
COc1ccc(CNC(=O)NC[C@@H](C)N(C)c2ccccc2)cc1F |
CCC[NH2+][C@@H](C)c1cccc(OC(C)C)c1 |
CCOCCCNC(=O)c1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3ccncc32)cc1 |
CCc1noc(CCCC(=O)N[C@@H]2CCCC[C@@H]2C(=O)OC)n1 |
[NH3+]C[C@@H](c1ccccc1F)N1CCCCC1 |
CCN(CC)C(=O)C[C@@H](C)[NH2+][C@@H]1CCCC[C@@H]1OC1CCCC1 |
CC(C)NC(=O)CN1CCC[C@@H](CCc2ccc(F)cc2F)C1 |
COCCOc1cccc(NC(=O)NCc2ccc(C)cc2)c1 |
CN[C@H]1[C@@H](C[NH+]2CCCO[C@H](C)C2)C(C)(C)OC1(C)C |
O=C([O-])CSc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1Cl |
CCO[C@H](C)c1noc(CNC(=O)N2CCCC[C@H]2C)n1 |
C[C@H]1CCC[C@H]1Nc1cccc(OCC(=O)N2CCCC2)c1 |
C[C@H](CN)N(C)C(=O)N[C@@H]1CCOC1 |
Cc1cc(CN(C)C(=O)c2cc(COc3ccccc3)[nH]n2)n[nH]1 |
COc1cccc(NC(=O)C[C@H](C)[NH2+]C2C[C@H](C)O[C@@H](C)C2)c1 |
NC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1[O-] |
CCc1cc(NC[C@H]2CCC[NH2+]C2)nc(-c2ccncc2)n1 |
COC(=O)[C@@H](C)[C@@H](NCc1ccnc(Cl)c1)c1ccccc1 |
CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1-c1ccc(OC)cc1 |
CC[C@H](C)[NH2+]C[C@@H](C)C(=O)OC(C)(C)C |
CC[C@](C)(C(=O)Cc1ncnn1C(C)C)N1CCOCC1 |
Cc1ccc(Cn2cc(NC(=O)c3nn(C)c4ccc(C)cc4c3=O)cn2)cc1 |
CCCCC[C@@H](NCc1ccc(C(N)=O)o1)c1ccccc1 |
C[C@H](NCCc1nnc2ccccn12)c1[nH+]c2cc(Cl)ccc2n1C |
Cc1c(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)[O-])c(=O)oc2cc3occ(C(C)(C)C)c3cc12 |
Cc1ccccc1-c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1N[C@@H]2c1ccc(O)cc1 |
Cc1ccc(OC2(C(=O)[O-])CCN(c3ccc(C)nn3)CC2)cn1 |
N#Cc1cc(NC(=O)N2CCC[C@@H](CO)C2)ccc1OCC(F)(F)F |
Cc1cc(C[NH+]2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)on1 |
CN(C)C(=O)N1CCC(C(=O)Oc2ccc(Br)cc2)CC1 |
C[NH2+][C@@](CO)(CSc1ccncc1)c1ccccc1 |
Cc1c(C(=O)OC[C@@H]2CN(CC(C)C)CCO2)cnn1C(C)C |
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1 |
CCCC(=O)Nc1cccc(N(C)C(=O)CCC)c1 |
CSc1nc(=O)[nH]c(C)c1C(=O)N[C@@H]1CCC[C@H](C2CC2)C1 |
CNC(=O)c1ccc(NC(=O)N2C[C@H]3CCC[NH+]3C[C@H]2C)cc1Cl |
C[C@@H](C(=O)N1CCCC1)N1CCN(CCOC(=O)Cc2ccccc2)CC1 |
Cc1cc(OC(=O)c2cnc([C@H]3CCCO3)s2)ccc1Cl |
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(CO)c3c(c2OC)OCO3)CCN1C |
Cn1cc[nH+]c1[C@@H](NC(=O)NC1CCCCC1)c1ccc(F)cc1 |
Cc1ccc(S(=O)(=O)N2CCNCC2)nn1 |
CC[C@H](C)NC(=O)N1CCCN(Cc2ccccc2)C[C@@H]1C |
Fc1ccc(SCCCNc2ncnc3[nH]cnc23)cc1 |
C[NH+](Cc1ccsc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 |
Cn1cc([C@](C)(O)CNC(=O)c2cn(C)nc2-c2ccccc2)cn1 |
CCN(C[C@H]1CC[NH+](Cc2c[nH]nc2-c2cccnc2)C1)CC(F)(F)F |
C[C@@H](NC(=O)NCCCO)c1ccc(OCc2ccc[nH+]c2)cc1 |
CCC[C@@H]([NH2+]C)c1ccn(CCN2CCOCC2)c1 |
CC[C@H](C)[C@@H]([NH3+])C(=O)NCCOCC(=O)[O-] |
C[C@H](CCc1ccccc1)NCCC#N |
CC(C)CC(=O)N[C@@H](C(=O)NC[C@@H](c1ccc(F)cc1)[NH+](C)C)c1ccccc1 |
N#Cc1ccc(/C=C/CNc2ccc(N3CCC(CO)CC3)cn2)cc1 |
Cc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2C3)CC1 |
CCOc1ccccc1NC(=O)c1ccc(CSc2ccccc2)o1 |
Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)N[C@H](C)c1cccc([N-]S(C)(=O)=O)c1 |
Cc1nccn1-c1ccccc1CNCc1cn(CCC(N)=O)c2ccccc12 |
C[C@H]1C[C@@H](C)C[NH+](CCCNC(=O)N(C)[C@@H]2CC[NH+](C)C[C@@H]2C)C1 |
O=C(CN1CCCC1)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 |
[NH3+]Cc1ccc(C(=O)Nc2cccc(-c3cc[nH]n3)c2)o1 |
CCCC[C@H](C)NC(=O)c1ncn[nH]1 |
CCCNC(=O)COc1ccc(NC(=O)c2ccco2)cc1 |
COC(=O)[C@H](NC(=O)c1cc(C(C)(C)C)on1)c1ccc(C)cc1 |
CC[NH+]1CCO[C@H](COc2cccc3c2CCC[C@@H]3O)C1 |
CCN(C)C(=O)c1cccc(OC(=O)CSc2ccccc2C)c1 |
C[C@@H]1CN2CCC[C@@H]2CN1Cc1ccc(CN(C)C)cc1 |
COC(=O)[C@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)C[NH+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 |
COc1cc(C[NH2+]C2CCN(C3CC3)CC2)cc2c1OCCO2 |
CSc1ncccc1C(=O)O[C@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C |
O[C@H](COCCOc1c(F)cc(Br)cc1F)Cn1cnc2ccccc21 |
COc1cccc([C@H](O)C(=O)N[C@H](CO)c2ccccc2F)c1 |
Cc1noc(C)c1[C@@H](C)[NH2+]CCOc1ccccc1 |
Cc1cc(C(=O)NCCOC2CCC([NH3+])CC2)sc1Br |
Nc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1Nc1cc(Cl)ccc1Cl |
C[C@@H]1C[C@@H]1C(=O)NCCC(=O)NCCCC(=O)[O-] |
C=C(C)Cn1nc(C[NH3+])c2ccccc21 |
N#C[C@H]1CNCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1 |
Cc1n[nH]c(SCCC(=O)Nc2ccc(F)c(-n3cccc3)c2)n1 |
Cc1ccc2nc([C@@H]3Cc4[nH]cnc4C[NH2+]3)sc2c1 |
CN(C)C(=O)c1cnc(Sc2[nH+]ccn2C)c(Cl)c1 |
Cc1cc(C)n(CCCNC(=O)c2cc(=O)[nH]c3ccccc23)n1 |
CCOC(=O)C[C@@H](C)CNC(=O)c1cc(C)nc2c1cnn2C(C)C |
Cc1oc(C(=O)NC2CC2)cc1S(=O)(=O)N(C)C |
COc1cccc(C(=O)N(C)C[C@H](C)c2ccccc2)c1F |
C[C@H](C[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)NC1CCCC1 |
Cc1nc(C)c(CCNC(=O)NC[C@@H](O)c2ccccc2Cl)s1 |
CCOc1cc(-c2ccccc2)[nH+]c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12 |
CC[C@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n1-c1ccccc1)SCC2 |
CC[C@@H]1CO[C@H](C)CN1C(=O)[C@@H]1CCC[NH2+][C@@H]1C |
CCc1ccc2[nH+]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCN(C)CC3)c2c1 |
CCN1CCN([C@@H](c2ccc(C)cc2)c2nnnn2C[C@H]2CCCO2)CC1 |
O=C(OCc1cn2cc(Cl)ccc2[nH+]1)c1cc2ccccc2c(=O)[nH]1 |
CC[C@H](NC(=O)c1cn[nH]c1-c1ccccc1)c1nc(C)c[nH]1 |