smiles
stringlengths 2
148
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CCCCCC[C@H](C)NC(=O)c1c(OC)cccc1OC |
Cc1cc(S(C)(=O)=O)ccc1NCc1noc(-c2ccoc2)n1 |
CCN[C@@H](c1ccc(C)[nH+]c1)[C@@]1(C)CCCO1 |
COc1cccc([C@@H](CNC(=O)c2oc3ccc(OC)cc3c2C)[NH+](C)C)c1 |
CCN(C(=O)Cn1c([C@H](C)NC(=O)COc2cc(C)ccc2C)[nH+]c2ccccc21)c1ccccc1 |
Cc1cc(NC(C)C)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 |
NC(=O)[C@@H]1CCCN1c1nc2cc(N)ccc2o1 |
Cc1cc(CS(=O)(=O)[N-]c2cccnc2Br)no1 |
Cc1ccc(C)c(NC(=O)CCNC(=O)[C@@H]2C[C@H]([NH3+])CN2C)c1 |
CC(C)(NC(=O)Nc1ccccc1)C(=O)Nc1ccc2c(c1)CCCO2 |
COc1ccc(N(CCC(N)=O)C[C@@H](O)c2ccccc2)cc1 |
CC(C)(C)n1cc(NC(=O)NC[C@H](O)C2CCCC2)cn1 |
CC(C)(C)c1csc(CN[C@@H](c2cccc[nH+]2)C2CCCC2)n1 |
CCN(C(=O)CC[C@H]1CCCO1)c1ccc(C)cc1C |
CCN(C)S(=O)(=O)N1CCC[NH+](Cc2ccc(OC)cc2)CC1 |
Cc1sc2ccc(Cl)cc2c1S(=O)(=O)N(C)CC(=O)N(C)C |
Cc1csc([C@H](C#N)C(=O)CCCc2nc3ccccc3s2)n1 |
Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1N1CCCCC1=O |
CCC[NH+]1CCC(CNC(=O)c2ccccc2NCc2cccnc2)CC1 |
Cc1oc(-c2cc[nH]n2)cc1S(=O)(=O)Nc1ccc(F)cc1 |
COc1cc2c(c(CN3CC[NH+](C[C@H]4CCOC4)CC3)c1)O[C@H](C)C2 |
CNc1nc2c(s1)[C@@H](c1ccc(OC)c(OCc3ccccc3)c1)CC(O)=[NH+]2 |
Cc1nnc([C@H](C)[NH+]2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)o1 |
C[NH+](C)CCn1cc(NC/C=C/c2ccc(F)cc2)cn1 |
Nc1cc[nH+]c(-c2cc(N)cc(Cl)[nH+]2)c1 |
CCSc1nc(Cc2nc(Cc3ccccc3)n[nH]2)cs1 |
CC[NH2+][C@H](C)c1cc(Cl)ccc1OCc1cccc(C)n1 |
CCCCOC(=O)C[C@H]1[NH2+]CCNC1=O |
CCOc1cccc([C@@H](C)NCCc2nc3cc(F)ccc3n2C)c1 |
Cc1cccc(-n2c([O-])c(C[NH2+]/C=C/C3=CCCCC3)c(=O)[nH]c2=O)c1 |
CCCOC[C@H](Cc1nccn1C)[NH2+]C |
CC(=O)N[C@@H](C)c1sc(-c2ccc(C)cc2)nc1C |
COc1ccc([C@@H](CO)[NH+](C)Cc2sc(N(C)C)[nH+]c2-c2ccccc2)cc1 |
CC(C)NC(=O)CCCC(=O)N1[C@@H](C)CO[C@H](c2ccccc2)[C@@H]1C |
CCn1nccc1[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)OCCO2 |
COc1ccc(C2[NH+]3CC4(C)C[NH+]2CC(C)(C3)C4)c(O)c1 |
CC[C@H](C)NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Br |
O=C(c1ccc(Br)o1)N(Cc1ccsc1)Cc1ccco1 |
C[C@@H](Cc1nc2ccccc2s1)NC(=O)[C@H]1CCO[C@H]1C |
CC(C)CSc1nnc(NC2CC2)s1 |
[NH3+]C[C@H]1CC[C@H](C(=O)NC[C@@H]2COCCO2)O1 |
CCC[NH2+][C@@H]1CC[NH+](CCC2CC2)[C@H](C)[C@@H]1C |
COc1ccc(CN[C@@H]2C[C@H](C)[NH+](C)C2)cc1Cl |
Cc1cccn2c(=O)c(C(=O)NCC(C)(C)[NH+]3CCCCC3)c[nH+]c12 |
CCCc1cc(Nc2ccc(Cl)c(Cl)c2)n2nc(C)c(-c3ccccc3)c2n1 |
C[C@H](Oc1ccccc1)C(=O)N1CCN(C2CCCCC2)CC1 |
C[NH2+]C[C@H]1CCCCN1c1nc2ccccn2n1 |
CCc1nc([C@H]2CCC[NH+]2Cc2nc(C)c(C)o2)no1 |
C[C@H](NS(=O)(=O)c1cc2oc([O-])nc2cc1Cl)c1ccccc1 |
N[C@@H](c1ncc(Cl)cc1Cl)[C@H]1CCOC2(CCOCC2)C1 |
O=C(CSc1nnc(C2CCCCC2)o1)c1ccc(F)cc1 |
COc1ccc([C@H]([NH3+])[C@]2(C)CCCO2)c(C)c1 |
CCc1ccc(OCCCn2c(CCCCCNC(=O)C3CCCCC3)nc3ccccc32)cc1 |
CCNc1cc2c(nn1)CCN(C(=O)[C@@H](C)Cn1cccn1)C2 |
CC[C@@H]1CCN(C(=O)[C@@H]2CCC(=O)N(c3ccc(C)c(C)c3)C2)C1 |
O=C(CCc1ccco1)NCC1(O)CCOCC1 |
Cc1ccc(C(=O)N2CCc3cc(CNS(=O)(=O)c4ccc(Cl)s4)ccc32)cc1 |
NC(=O)c1cc(Cl)cc(C(F)(F)F)c1 |
COc1cc(Cl)c(NC(=O)CCNC(=O)c2ccccc2)cc1OC |
Cc1n[nH]c(C)c1[C@H]1CCC[NH+]1C[C@H](O)CO[C@@H]1CCCc2ccccc21 |
COc1cn(-c2ccccc2)nc1C(=O)N[C@H]1[C@H]2CCO[C@@H]2C1(C)C |
CC[C@H](c1ccncc1)[NH+](C)Cc1ccc(C#N)cc1OC |
COc1ccc(NC(=O)NCC(C)(C)C(N)=O)cc1 |
COC(=O)c1ccc([C@H]2NC(=O)c3c(Cl)cccc3N2)o1 |
Cc1cc(C(=O)N2CCN(c3ccnc4cc(F)ccc34)CC2)on1 |
Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C |
COCCn1cc(CNC[C@H]2CCCn3cc(C)nc32)cn1 |
CNC(=O)[C@H](NC(=O)C[NH+](CCC#N)Cc1ccco1)c1ccccc1 |
Cc1ccc(CNCc2ccnn2C)c(C)c1 |
C=CCNC(=O)Cn1c(CCCNC(=O)c2ccccc2Cl)[nH+]c2ccccc21 |
CN(C)Cc1cccc(CNC(=O)c2ccc(C(F)(F)F)nc2)c1 |
CC[C@@](C)(N)C(=O)OC[C@H]1CCCCO1 |
COCCNC(=O)CNC(=O)c1cccc(Br)c1C |
C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)CN(C)S(C)(=O)=O)o1 |
CN(C)C(=O)CCCn1ccc(Nc2ncnc3cc(F)c(F)cc23)n1 |
Cc1csc(N2CCCN(C(=O)NCc3csc(C4CC4)n3)CC2)[nH+]1 |
Clc1ccc(SCc2csc(Cc3ccc4c(c3)OCO4)n2)c(Cl)c1 |
Nc1cc(C(=O)OCc2ccccc2)ccc1CCC(=O)O |
CC(=O)NC1CCN(c2cncc(SCc3ccccc3)n2)CC1 |
C[C@@H](Cc1ccco1)NS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 |
O[C@H](CN1CCN(c2cc(Cl)ncn2)CC1)c1ccccc1F |
CCN[C@@]1(C(=O)OCC)CC[C@@H]([NH+]2CCOCC2)C1 |
O=c1c(Cc2ccccc2)c([O-])cc2n1CCC2 |
CCC(CC)([C@H]([NH2+]C)c1cc(F)ccc1F)[NH+]1CCCC1 |
COc1ccc(-c2ccc(CCC(=O)NCc3ccccc3)n2-c2ccc(SC)cc2)cc1 |
C[C@H](CCn1cncn1)NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1 |
CC[C@@](C)(C[NH3+])CN(C)C1CCC(C)(C)CC1 |
C[C@H]1CCCC[C@@H]1NC(=O)C1(c2ccc(F)cc2)CC1 |
O=C(N[C@@H]1C[C@@H]1c1cccc(Cl)c1)c1cc(=O)[nH]c2cc(F)ccc12 |
Cc1ccc(C)c(N2CCN(c3cnccc3C#N)CC2)c1 |
COCCN(C)C(=O)N1CCC(CC(=O)[O-])CC1 |
CC(=O)c1cc(C#N)c(C)o1 |
O=c1c(C(c2ccc3c(c2)OCO3)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 |
COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC |
Cn1cnc2c1c(=O)n(CC(=O)N1CCC(Cc3ccccc3)CC1)c(=O)n2C |
C[C@H](NC(=O)NCCn1cccc1)C(=O)NCc1ccccc1 |
C[C@@H](Cc1ccc(Cl)cc1)NC[C@H]1CC[NH+](C2CC2)C1 |
C[C@@H]1CC(C(=O)NC[C@@H]2C[C@H](O)CN2Cc2ccccc2)C[C@@H](C)O1 |
CCCOc1ccc(C(=O)Nc2ccnn2CC(C)C)cc1OCC |
CSc1nc2ncnc(NC[C@H](C)Nc3ccccc3)c2s1 |