smiles
stringlengths 2
148
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Cc1nn(C)c(Oc2cccnc2)c1CNC[C@H](O)C[NH+]1CCCC1 |
C#Cc1cccc(N(CC(=O)NC2CC2)C(C)C)c1 |
CCc1ccc(CC[NH2+][C@H](C)c2ccc(CCNC(C)=O)cc2)cc1 |
C[C@H]1C[NH+](C[C@H]2OCCc3ccccc32)CC[C@@H]1N |
Cc1[nH]ncc1CCCNC(=O)CNC(=O)c1ccc2c(c1)CCC2 |
O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cccnc1 |
COc1cc(C(=O)N2CCN(C[C@@H](O)C[NH+]3CCC(C)CC3)CC2)ccc1C |
OCC[C@@H]1CCCCN1Cc1ncc[nH]1 |
N#CCCN(Cc1cccc(OCc2ccccn2)c1)Cc1cccc[nH+]1 |
CCCN1CCN(c2nnc(-n3cccc3CNc3cc(OC)cc(OC)c3)s2)CC1 |
CCCc1nc2ncc3c(n2n1)C[C@@H](c1ccccc1)CC3=O |
CCNC(=O)COc1ccc(CN2C[C@H](C)O[C@@H](CC)C2)cc1 |
[NH3+]Cc1ccc(C(=O)N2CCC([NH+]3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)cc1 |
C=CCOc1ccccc1C[NH+]1CCC(C(=O)N2CCC[C@@H](C)C2)CC1 |
C[NH+](C)C(C)(C)C(=O)Cc1cccc(Br)c1 |
Cc1nc(C)c(CC(=O)NCCc2cccs2)c(=O)[nH]1 |
COc1ccc(COC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)cc1OC |
Cc1ncsc1CN1CC[C@@H](CNc2ccccn2)C1 |
CCc1nn(C)cc1CNC(=O)N(Cc1ccco1)Cc1ccccc1O |
CC[C@H]1Cc2c(NCCCc3[nH]nc(N)c3C#N)ncnc2S1 |
COc1ccc(COCC[NH2+][C@@H](C)c2ccc(F)cc2)cc1 |
CN(C(=O)CSc1nnnn1C1CC1)C(c1ccccc1)c1ccccc1 |
CC[NH+](CC)[C@H](CN[C@@H]1CCCC1(C)C)c1ccccc1 |
C=C(C)CN(CC)C(=O)CN1CC[NH+]([C@@H](C)COC)CC1 |
Cc1cc(C)c(CCNC(=O)C[NH+]2CCC[C@@H]2c2ccc[nH]2)c(C)c1 |
COCC[NH+](Cc1ccc(-c2ccc(C)cc2)s1)[C@@H](C)C(N)=O |
COc1ccccc1CNC(=O)C[NH+](C)C[C@@H](O)C1CC1 |
CSc1ccc(CNC(=O)N2CCCCCC2)cc1 |
C=CCCC[NH+](C)Cn1nc(-c2cccs2)oc1=O |
O=C(c1c[nH]c2ccccc12)[C@@H](c1ccccc1)N1CCC(C(=O)N2CCCC2)CC1 |
CCOC(=O)CNC(=O)N[C@@H]1CC[NH+](C)[C@H](C)C1 |
N#C[C@H](OC(=O)C1CCC(c2ccccc2)CC1)C1CC1 |
Cc1cc(C)cc(NC(=O)CSc2ccccc2C)c1 |
O=C(c1cnn(-c2ccccc2)n1)N1CC[NH+](C2CC2)C[C@H]1c1ccccc1 |
Cc1ccccc1[C@H]1CN(Cc2cn(CCC#N)nc2-c2ccccc2)CCO1 |
O=C(CCn1nc(-c2ccc(F)cc2)ccc1=O)NCc1cc(F)cc(F)c1 |
Cc1ccc(OCCn2ccnc2C)c(C(=O)[O-])n1 |
C=CCCCN(C)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C |
COc1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1S(N)(=O)=O |
COc1ccc(S(=O)(=O)N[C@H]2CCCc3ccc(F)cc32)cc1OC |
Cc1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)no1 |
CCN(C(=O)[C@H](C)N)[C@H]1CCN(C(=O)OCc2ccccc2)C1 |
O=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1ccc(Br)cc1)C[C@@H]1CCCO1 |
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCCCCC2CCCC2)c1 |
O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 |
CCc1cccc(NC(=O)C[C@@H](NC(C)=O)c2ccc(OC)cc2)c1 |
COC(=O)CNC(=O)c1ccc(NC(=O)[C@@H](c2ccccc2)C(C)C)cc1 |
COc1ccc2c(c1)C[C@@H](NCc1ccc([S@](C)=O)cc1)CC2 |
CSc1ccccc1NC(=O)CCSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 |
COc1cc(C)ccc1OS(=O)(=O)c1ccccc1Cl |
Cc1cc(F)cc(C[NH+]2C[C@H](CO)[C@H](C[NH+]3CCC(CO)CC3)C2)c1 |
CC(C)C[NH2+]C[C@H]1CCO[C@H]1c1ccc(F)cc1 |
COC(=O)[C@@H]1C[C@@H](O)C[NH+]1C[C@@H](C)c1cccc(Br)c1 |
CC(=O)NCCC(=O)NC[C@H]1Cc2cc(-c3ccc(C(C)=O)s3)cc(Cl)c2O1 |
COc1ccc(NC(=O)CSc2nc(=O)c(-c3ccccc3NC(C)=O)n[nH]2)cc1 |
C[C@@H]1CC=CC[C@@H]1COC(=O)c1ccc[nH+]c1N1CCCCC1 |
C[C@H]1CN(C2CCN(C(N)=O)CC2)[C@@H]1c1ccccc1 |
CCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)NC(C)(C)C)CC2)c(C(=O)[O-])c1 |
C[NH+](C)[C@H](C[NH2+]Cc1nc(C2CC2)no1)c1ccco1 |
CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccccc4C(=O)NC4CC4)n3C)cc2C1 |
Cc1nc(CNC(=O)c2ccc(OCC(N)=O)cc2)c(C)s1 |
NC(=O)c1c(NC(=O)Cc2ccc(Cl)s2)sc2c1CCCC2 |
Cn1c(Sc2cnc3ccccc3n2)nnc1[C@H]1COc2ccccc2O1 |
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NCCCCCC(=O)O |
Cc1c(N[C@@H]2CCN3CCCC[C@H]23)nn2c(C(F)(F)F)nnc2c1C |
CCOCCCNc1[nH+]c(C)cs1 |
CC(=O)N1CCc2cc(C(=O)CN3CC[NH+](C4CCCCC4)CC3)ccc21 |
CN(c1ccc(S(N)(=O)=O)cc1N)C1CCC(C)(C)CC1 |
O=C(NCCCN1C[C@@H]2[C@H](C1)C[NH+]1CCCC[C@H]21)C1CCCC1 |
COc1cc(C[NH2+]Cc2ccccc2)cc(Br)c1OCc1ccc[nH+]c1 |
Cc1ccccc1-c1noc([C@H](C)[NH+](C)Cc2ccccc2)n1 |
CN(Cc1ccccc1F)C(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1 |
NC(=O)c1ccc(C(=O)N2CCO[C@@H](c3ccc(F)c(Cl)c3)C2)cc1 |
COc1cccc(C[NH+](C)C2[C@H](C)CN(Cc3ccccc3)C[C@H]2C)c1O |
[NH3+][C@@H]1CC[C@@H](OCc2ccccc2Br)C1 |
CCCOc1cccc(C[NH2+][C@H](C)c2ccc3c(c2)OCO3)c1 |
C[C@@H](COc1ccc(F)cc1)NC(=O)N1CCC[C@H]1c1nncn1C |
CCOc1ccc(CN(C)C(=O)c2c(CC)noc2C)cc1 |
C[C@H]([NH3+])C(C)(C)CN(C1CCCCC1)C1CCCCC1 |
Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)NCC(=O)Nc1ccc(F)c(F)c1F |
CCc1nn(C)cc1NC(=O)c1cnc(C)c(Cl)c1Cl |
CCc1nc(COC(=O)C[C@@H]2C=CCC2)cs1 |
CCNC(=O)N1CCN(C(=O)c2ccccc2)CC1 |
C[C@H](CCc1ccccc1)NC(=O)c1nc(-c2ccncc2)no1 |
CNc1ncc(F)c(-c2cc[nH+]cc2)n1 |
Cc1ccccc1C(=O)NCC1(O)CCOCC1 |
Cc1nc(Cl)cc2nnc(Cc3c(F)cccc3F)n12 |
COC(=O)c1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1 |
CCC[C@@H](Oc1cccc(N)c1)C(=O)c1ccc(F)cc1 |
C[C@H](COc1ccc(F)cc1)NC(=O)N(C1CC1)[C@H](C)c1ccco1 |
CCCCn1nc(C(=O)[C@@H](C#N)c2nc(C)cc(C)n2)ccc1=O |
Cc1sc2nc(C(C)C)nc(SCC(=O)N3CCCCC3)c2c1C |
CC[NH2+][C@@H]1COC[C@H]1C(=O)Nc1ccc(OCC)nc1 |
CCC[C@H](COC)N1CC(=O)N2CCCC[C@H]2C1=O |
C[C@@H]([NH2+]C[C@@H](C)N1CCOCC1)c1nc2ccccc2n1C |
CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3Cl)CC2=O)cc1 |
O=C(Cc1ccc(F)c(F)c1)Nc1ccccc1C[NH+]1CCCC1 |
CN1CCO[C@H](CNCc2coc(-c3cccc(F)c3)n2)C1 |
c1ccc2c(c1)C[NH2+][C@H](C1CC1)CN2CC1CC1 |
Oc1ccccc1N1CCN(Cc2ccc(-n3cccn3)cc2)CC1 |