smiles
stringlengths 7
778
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|---|
Cc1ccnc(NC2=Cc3ccc(N4CC[NH2+]CC4)cc3CCC2=O)c1 |
CC(Nc1cc(N)nc(C#Cc2cnc(N)cc2C(F)(F)F)n1)c1nc2cccc(Cl)c2c(=O)n1c1ccccc1 |
COc1cc(C2CC2)cnc1n1nc(OC(C)C)c(Oc2c(F)cccc2F)c1C |
COC(=O)C(NC(=O)c1ccccc1)=C(C)c1ccc(OC)c(OC)c1 |
N#Cc1ccccc1c1ccc(CN(C(=O)C2CCCCC2)c2ncccc2[N+](=O)[O-])cc1 |
Cc1ccc(C(OCCO)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 |
CC(Nc1nc(N)ncc1c1ncco1)c1cc2cccc(Cl)c2c(=O)n1c1ccccc1 |
CCOC(=O)NN=C(C)C1(O)CCCCC1 |
Cc1ccc(c2[nH]cnc3nccc2-3)c(C)c1 |
Cn1cccc1c1nc(C=O)c2n1CCCC2 |
O=C([O-])CC1C[NH2+]CCN1c1ccccc1 |
CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(OC)cc2O)cc1 |
CC(C)(C)OC(=O)Cc1cccc(N)c1 |
CNc1ccc(C(=O)NCCOC2CCCC2)c(C)c1 |
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCO)CC2)cc1Cl |
Cc1ccc(N(C)CC(O)(C[NH3+])c2ccccc2)c(C)c1 |
CCCCc1c(C(C)=O)c2c(c3c1c1c(n3CC(C)C)=CCC(OCC(=O)N(CC)CC)C=1)CCc1nn(C)cc1-2 |
CCOC(=O)C=C(CC1CCCCC1)C(=O)OCC |
COc1ncccc1CNC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1 |
CC(C)C[NH+]1CCN(c2cccc3c2CC[NH2+]C3)CC1 |
CN(C)S(=O)(=O)n1cc(c2nn(C)c(=O)c3ccccc32)c(c2ccncn2)n1 |
OCCC1OCCc2cc(N=C(c3ccccc3)c3ccccc3)ccc21 |
CCOC(=O)C1=C(CSc2nnc(c3ccccc3)s2)Nc2nnnn2C1c1ccccc1OCc1ccc(Cl)cc1 |
CSc1ccc2ccc3c4cc(CS)ccc4ccc3c2c1 |
COc1ccc(F)cc1C(=O)C1CCC[NH+](Cc2cc(CC(C)C)n[nH]2)C1 |
CNc1cc(N2CCCC2C[NH2+]Cc2ncc[nH]2)ncn1 |
CCN(C(=O)CCNC(=O)c1ccccc1Cl)c1ccccc1 |
C=COc1ccc(Br)c(C)c1[N+](=O)[O-] |
CCCCOc1ccc(N=Cc2c([O-])[nH]c(=S)[nH]c2=O)cc1 |
CC[NH2+]Cc1sc(C(C)S(C)(=O)=O)nc1CC |
Fc1cnc(c2c[nH]c3ncc(Cl)cc32)nc1NC1CCC[NH+](CC2CCCOC2)C1 |
CC1CN(C)CCCN1CC1CCCC[NH2+]1 |
CCOC(=O)CC(c1ccc(C(F)(F)F)c(CO)c1)c1cc(OC)c2c(c1)nnn2C |
O=C(NCC1CC1C1CCCCC1)c1cc2ccccc2[nH]c1=O |
CCOC(=O)c1c2c(sc1n1c(C)cc(C=C(C#N)c3ccc(Br)cc3)c1C)CCCC2 |
Cc1ccccc1C(O)C1CCc2cccnc21 |
C=CCOC(=O)Nc1cc(OCc2ccccc2)c(OC)cc1C(=O)N1CCCCC1CO |
CN(Cc1ccc(Cl)s1)C(=O)c1cccnc1 |
Cc1cc(C(=O)c2ccc3c(c2)CCN3)ccc1F |
O=C(CC1C=CCC1)NCc1cc(Br)ccc1OC(F)F |
CCOC(=O)C1CCN(C(=O)c2sc(Nc3cccc(C)n3)nc2C)CC1 |
O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)c1ccccc1 |
CCCCc1cnc2c(c1)N(C(=O)CN1CC(C)N(C(=O)OC(C)(C)C)CC1C[NH+]1C(C)COCC1C)CC2(C)C |
c1ccc2c(c1)cc(c1ccc3ccc(c4ccc5cc(c6ccc7ccc(c8cc9ccccc9c9ccccc89)cc7c6)ccc5c4)cc3c1)c1ccccc21 |
Fc1ccc(OC2CCOC2)cc1 |
O=[N+]([O-])c1cnc(Cl)cc1NCCC1CC1 |
CC(C)C(NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1)C(N)=O |
O=C(CCCSc1ccc(Cl)cc1)NCCSc1ccccc1 |
CCSCCC([NH2+]Cc1cccs1)C(N)=O |
CC[NH+]1CCCC1C(=O)NC(=O)C(CC1C=NC=[NH+]1)NC(=O)C1CCC(=O)N1 |
CCC(NC(=O)C1CC(O)CN1C(C)=O)C(=O)[O-] |
COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(C(C)(C)C)cc3)C2=O)cc1 |
Cc1ccccc1CN1CC[NH+](CC(=O)NCC(=O)NC(C)C)CC1 |
CCCCOc1cccc(C2=C(O)C(=O)N(c3ccc(F)cc3F)C2c2ccc(N(CC)CC)cc2)c1 |
COCC(Oc1ccc(OC)c([N+](=O)[O-])c1)C(=O)[O-] |
CC(Nc1ccccc1)(C(=O)[O-])c1ccncc1 |
Cc1cccc(NC(=O)c2cnc(Nc3ccccc3C(C)C)cn2)c1C |
O=C(CSc1cccs1)NC1(CO)CCCC1 |
Cc1ccc(CCCCNC(=O)c2ccc3ccccc3c2O)c(C)c1 |
O=C(CC[NH+]1CCN(c2ccccc2)CC1)NN=Cc1c(Cl)cccc1Cl |
CCCN1C(=O)C(=Cc2cc(OCC)c(OC)cc2Br)NC1=S |
CC(C)(C)c1ccc(OCCOc2cc(Br)ccc2C=C2SC(=O)N(Cc3ccc4ccccc4c3)C2=O)cc1 |
CCCCn1c(N)c(N(CCC)C(=O)c2cccc(COC)c2)c(=O)[nH]c1=O |
CC(C)c1cc(=O)oc2cc(OCC(=O)N(C(C)C)C(C)C)ccc12 |
CC=C[NH2+]CCC[Si](OC)(OC)OC |
COc1ncc(F)cc1C[NH+]1CCc2[nH]c(C3=NCCCC3)nc(=O)c2C1 |
Cc1cc(C2CCCN(S(=O)(=O)c3c(C(F)F)c(C)nn3C)C2)n[nH]1 |
Cc1cc(F)c(F)cc1CC(CO)N=BC(=O)OC(C)(C)C |
CCc1cc(C(=O)c2ccc(C)cc2)n(CCOc2cccc(OC(C)COO)c2)c1 |
COC(=O)c1nc(Br)n2c1C[NH+](C)CC2 |
ClC(Cc1ccccc1)c1csc(Br)c1 |
Cc1nc(N)cc(c2c(Nc3ccc(NC(=O)NCC(C)C)cc3)nc3ccccn32)n1 |
CC(C)CC=C1CCC2(CC1)SCC(=O)N2CCC(=O)[O-] |
CC(=O)NC(C)Cc1cnc[nH]1 |
O=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1ccc(O)cc1 |
CCC(CO)NC(=O)c1cccc(F)c1Cl |
CC1CN(c2cccc(C(F)(F)F)c2)CC[NH+]1C |
CCC1CCN(S(=O)(=O)N2CCCCC2C(=O)[O-])C1 |
CC1CC([NH2+]C2CC=CC2)c2ccsc2S1 |
CCC(CCC(=O)N1CCC(C)CC1)C(=O)[O-] |
CCCCCOc1ccc(C2CCC(C=Cc3ccc(C)c(F)c3F)CC2)cc1F |
COCc1nc(CSC2CCCCC2)sc1C[NH2+]C1CC1 |
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(c3cccc(Cl)c3)n2c2ccccc2)cc1 |
O=C(NC(Cc1ccccc1)C(=O)OCC(=O)N1CCc2ccccc21)c1cccs1 |
Cc1cc2ncnc(N3CCC(COc4ncccc4C#N)CC3)c2n1C |
COc1cccc(c2cccc(C(C)Nc3c(Nc4ccncc4)c(=O)c3=O)c2)c1 |
CCCC(=Cc1cc(C)c(O)c(C)c1)CCC(O)C1=C(CCC)CC2C(=O)N(CCCCCC(=O)[O-])C(=O)C2C1CO |
CC(O)CCNS(=O)(=O)Cc1c(Cl)cccc1Cl |
CSCCN(C)S(=O)(=O)c1cnc(Cl)c(Cl)c1 |
CC(C)(C)OC(=O)NC1CCN(c2ncnc3cc(Cl)ccc23)CC1 |
CCOc1cccc2sc(N(CCn3cccn3)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12 |
CCC[NH2+]C(C)c1nnc(c2sccc2Cl)o1 |
COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cccc(C)c3)CC2)cc1 |
CC[NH+]1CC(c2cccc(C(F)(F)F)c2)C(=O)C(C(C)(C)C)C1 |
CC(=O)Nc1cccc(C(=O)NC(Cc2ccc(Cl)nc2)C(N)=O)c1 |
CCCN(CCC[NH3+])c1ccccc1O |
CN(Cc1ccccc1)c1ncc(C(=O)Nc2ccccc2)c(N)n1 |
CCCNc1nc(NCC(C)COC)c2cn[nH]c2n1 |
COc1ccc2ccccc2c1C=NNC(=O)c1ccc(Cl)cc1Cl |
CC(C)Oc1ccc(Nc2ccc(NC(=O)CCOc3ccccc3)nc2)cc1 |