smiles
stringlengths 2
148
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CC[NH+](Cc1cc(Br)ccc1[O-])[C@H]1CCCC[C@@H]1O |
Cc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1OC(F)F |
Cc1ccccc1[C@H](OC[C@H](O)Cn1c(CCCO)nc2ccccc21)c1ccccc1 |
C=C1[C@H](O)C[C@H]2[C@@](C)(COC(C)=O)C[C@@H](O)C[C@]2(C)[C@H]1CC/C(C)=C/COC(=O)[C@H](C)CC |
CCN(Cc1ccc(CN(C)C)cc1)C(=O)c1ccc(C)nc1 |
Cc1cn2c(CN(C)C(=O)c3cccc4[nH]ccc34)c(C)nc2s1 |
COc1cc(C)ccc1OC(=O)c1csc(Cc2ccccc2)n1 |
O=C([O-])[C@@H]1c2ccccc2C(=O)N(Cc2ccco2)C12CCCCC2 |
C[C@H]1CC[C@@H](C)C[NH+]1Cc1coc(-c2cccs2)n1 |
Cc1oc2ncnc(N3CCC[C@H](C(=O)Nc4cccc(Cl)c4)C3)c2c1C |
CC[NH2+][C@H](c1ncn[nH]1)[C@@H]1CCO[C@]2(CCOC2)C1 |
O=C(Cc1c(F)cccc1F)Nc1cccc(OCCn2cncn2)c1 |
C[C@@H](C(=O)Nc1ccc2ncccc2c1)[NH+]1CCCCCC1 |
FC(F)(F)c1cccc(-c2noc(-c3ccc(-c4cc[nH]n4)nc3)n2)c1 |
CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccccc3OC)CC2=O)cc1 |
CCOc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)c(OCC)c1 |
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C1CC1)[C@H]1CCc2ccccc21 |
CN1CCN(CCCCNC(=O)NCC(=O)NCc2ccccc2)CC1 |
COc1cccc(S(=O)(=O)CCCOCC(F)(F)F)c1 |
C[C@@]1(C(=O)NCCn2cnnc2C2CC2)CC1(Cl)Cl |
O=C(Nc1ccccc1)c1cnn2c1CN(C(=O)Cc1ccccc1)CC2 |
CCNC(=O)[C@@]1(Cc2cccc(-c3cc[nH+]cc3)c2)CCCN(C(=O)CC(C)(C)C)C1 |
Cc1noc(C)c1[C@@H](C)[NH2+]Cc1csc(COc2ccccc2)n1 |
COCc1ccc(CN(C)CC(F)F)o1 |
COc1ccccc1NC(=O)CCNc1c(-c2ccc(F)cc2)nc2cnccn12 |
C[C@H]1[NH2+]CC[C@@H]1C(=O)N(C)CCC(F)(F)F |
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)cc1Br |
COc1ccc([N-]S(=O)(=O)c2c(C)n[nH]c2C)cc1S(=O)(=O)N(C)C |
Cn1cc(C(=O)N[C@H]2CC(=O)N(CC(F)(F)F)C2)c(-c2ccccc2)n1 |
COc1cc(OC)c(OC)cc1CN(C[C@H]1CCCO1)C(=O)Nc1ccc(Cl)cc1 |
C[NH2+][C@H](c1ccc2c(c1)NC(=O)CO2)c1cscc1C |
O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1nc(CN2CCCCC2)cs1 |
Cc1cccc(CN(CCO)C2CCCCC2)n1 |
C#CCN(CC(=O)[O-])C(=O)NCc1cccc(C)c1 |
Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)C(C)(C)C)C2)cc1Cl |
Cc1cc(C(=O)N2CCC[C@@H](c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)C2)c(=O)[nH]c1C |
CNC(=O)c1ccc(NCC(=O)Nc2cccc(OCC(C)C)c2)cc1 |
COc1ccc(S(=O)(=O)CCOC2CCCCCC2)cc1OC |
CC[C@@H](c1ccccc1)c1n[nH]c2c1CN(Cc1nc(C)c(C)nc1C)CC2 |
O=C1C[C@@H](c2ccc(Cl)cc2Cl)c2cc(Br)c3ccccc3c2N1 |
CCc1nc(N2CCC[C@H](C)C2)c2c(n1)c(C)nn2C |
CCC[C@@H](C)C(=O)NCCc1cccc(Cl)c1 |
CSc1ccccc1NC(=O)Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1 |
O=C(CC1C[C@@H]2CC[C@H](C1)[NH2+]2)NCCO |
CCc1ccc(CCC(=O)Nc2sc(C)c(C)c2C(=O)OC)o1 |
CCOc1ccc(NC(=O)CCc2c(-c3ccc(F)cc3)[nH+]c3ccccn23)cc1 |
Cc1ccc2c(c1)NC(=O)[C@@](C)(C(=O)Nc1ccc3c(c1)OCCO3)O2 |
CCOC[C@H]1CCN(C(=O)N[C@H](c2ccccc2)c2ccccc2OC)C1 |
COc1ccc(OC)c(NC(=O)CNc2cc(Cl)cc(Cl)c2)c1 |
Cc1cc(NC(=O)CN2CC[NH+](CCOC(C)C)CC2)nn1C |
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](CO)C2CC2)c(C)c1 |
CN(Cc1ccc(F)cc1Br)C1CCC([NH3+])CC1 |
C/C(=C/c1ccccc1)[C@H](O)[C@](Cc1ccccc1)(c1cc(C(C)(C)C)co1)n1nnc2ccccc21 |
Nc1nccc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)n1 |
C=CCCO[C@H](C)C(=O)N[C@H]1CCC[C@@H]1Cc1ccccc1 |
Cc1cc(C)nc([C@@H]2CCN(C(=O)c3noc4c3CCCC4)C2)n1 |
COc1ccc(N[C@@H]2CCC[NH2+]C2)cc1OC |
Cc1cc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(Cl)c1 |
CN(C(=O)[C@](C)([NH3+])C(F)(F)F)C(C)(C)C(=O)[O-] |
CN(CCC#N)C(=O)CCN1CC[NH+](Cc2ccncc2)CC1 |
CCN(CC)[C@](C)(CC)[C@@H]([NH2+]C)c1cncc(F)c1 |
COc1ccc(NC(=O)N(Cc2c[nH]c3ccccc23)C2CCCCC2)c(OC)c1 |
CCCCNC(=O)C1CCN(C(=O)Nc2cnn(C)c2)CC1 |
COC(=O)[C@H](CC(C)C)NC(=O)CN(C)Cc1cccs1 |
CC[C@](C)([C@@H]([NH2+]C)c1ccc(F)cc1C)[NH+]1CCCCC1 |
Cc1ccc([C@H](C)[NH2+][C@@H](C)COCC(C)C)s1 |
N#CCc1ccc(OC2CCCC2)cc1 |
COc1ccc(C)cc1CCNC(=O)CCCc1nc2ccccc2c(=O)[nH]1 |
CC(=O)c1sc(NC(=O)CSc2nc(O)nnc2C)nc1C |
O=C(NCCCc1cccc(F)c1)N[C@H]1CCN(c2ccccc2)C1=O |
C[C@H]1C[NH+](C[C@H](O)CN2CCN(c3nccs3)CC2)C[C@H](C)O1 |
Cc1cccc(N2CCN(CC(=O)NCc3sccc3C)CC2)c1 |
O=C(N[C@@H]1CCN(c2ccccc2)C1=O)N1CCN(c2cccc(Cl)c2)CC1 |
CN1CCN(c2cc(C(=O)NC[C@@H]3C[C@]34CCc3ccccc34)ccn2)CC1 |
OCC1(O)CC[NH+](C[C@@H]2CN(Cc3ccccc3)CCCO2)CC1 |
COc1ccc(CC[NH+](C)[C@H]2CCC[NH2+]C2)cc1OC |
CC(=O)c1c(C)nc(C)nc1SCC(=O)N(C)[C@H]1CCCc2ccccc21 |
O=c1ccc(-c2cccs2)nn1C[NH+]1CCCCC1 |
Oc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1 |
CC[C@H](C)OC(=O)[C@H](C)n1cnc2scc(-c3ccc(OC(C)C)cc3)c2c1=O |
CC[C@H](C)[C@H]1C[NH2+]CCN1Cc1cccc(C)[nH+]1 |
C[C@H](CNC(=O)c1cc(Cl)c2c(c1)OCCCO2)[NH+]1CCc2sccc2C1 |
CC[C@@H](NS(=O)(=O)c1cccc(C(C)=O)c1)c1ccc(OC)cc1 |
Cc1nsc(N2CCN(C(=O)C[NH+](C)C(C)C)CC2)n1 |
CC[C@@H]1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1 |
Cc1c(C)c2cc(Cl)c(OCC(=O)NCCC3=c4cc(Cl)ccc4=[NH+]C3)cc2oc1=O |
CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)O[C@H](C)c1cccnc1 |
CSc1nc2ccc(NC(=O)c3ccccc3Br)cc2s1 |
COc1ccc2[nH]c(C(=O)Nc3cccc(C)n3)cc2c1 |
CC[NH2+][C@H]1CCC[C@@H]1CC[S@@](=O)c1ccccc1F |
CC[NH+]1CCC[C@H]1CNC(=O)N[C@@H]1CCN(C)C1=O |
C[C@H](OC(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1ccc(OC(F)F)cc1 |
COC(=O)[C@H](N[C@@H]1CCc2cc(F)ccc21)c1cccc(C#N)c1 |
C=CCn1nnnc1SC[C@H](O)c1ccc(OC(F)F)cc1 |
CCC[C@H](NC(=O)[C@@H](C)Sc1n[nH]c(N)n1)c1ccccc1 |
COc1cccc(CC[NH2+]Cc2ccc(OC)c3ccccc23)c1 |
COc1c(Br)cccc1CNC(=O)NCc1nccn1C |
COCCOCCN(Cc1ccccc1)CC1CCOCC1 |
Cc1nnnn1-c1cccc(NC(=O)N(C)CCOCC2CC2)c1 |
CC[C@H](C)n1ccc(C[C@@H](O)c2[nH]cc[nH+]2)n1 |