smiles stringlengths 7 778 |
|---|
COCC(C)Nc1cc(=O)n(C)c2ccccc12 |
COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1 |
Nc1c(C(=O)Nc2ccc(Cl)cc2Cl)sc2nc(c3ccccc3)cc(c3ccccc3Cl)c12 |
CCOc1ccc(c2cn(S(=O)(=O)c3ccc(C)cc3)nc2N)cc1 |
CCC(Sc1nc(c2ccco2)c(c2ccco2)[nH]1)C(=O)Nc1ccc(C)c(C)c1 |
COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N1CCCC1 |
C[NH+]1C(C)(C)COC1(c1ccccc1)C1(C)OC1(c1ccccc1)c1ccccc1 |
O=C([O-])CCC=CCC1OC(c2ccccc2)OCC1O |
COc1nccc2c(C)c(C)n(Cc3cccc(F)c3)c12 |
CCc1ccccc1NC(=O)c1ccc(Cl)c(I)c1 |
Cc1ccccc1Cc1noc(Cn2ccnc2c2cnccn2)n1 |
COC(=O)c1cccc(N)c1N1CCC(OC)CC1 |
CSC(C)CC[NH+]1CCC(C[NH2+]C(C)C)C1 |
CC(NC(=O)CCCCl)C(=O)Nc1ccccc1Cc1ccccc1 |
NNC(Cc1ccc(I)cc1)Cc1c(F)cccc1Cl |
CCOc1ccc(CC)cc1CCC(O)CO |
CC[NH2+]C1CC(c2ccc(Br)cc2Cl)C1 |
CC(C)C=NOCCCN1CCS(=O)(=O)CC1 |
O=C(NCC(=O)N1CCCN(C(=O)c2ccncc2)CC1)c1ccc(c2ccccc2)cc1 |
COc1cccc(CNC(=O)CSc2nnc(c3ccccc3)n2C)c1 |
CCc1ccc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1 |
CCc1cc(C(=O)N(C)Cc2cccc(F)c2)cc(Cl)n1 |
c1coc(COCCC[NH2+]Cc2cc[nH]c2)c1 |
O=C([O-])C1CN(C#P)CC1c1cccc(Br)c1 |
CC(C[NH+](C)C)n1c(CCCl)nc2cc(F)c(Br)cc21 |
CCC1CN(C(=O)C2CC(O)C[NH2+]2)CC[NH+]1CC(C)O |
CC(C)C[NH2+]CC1CCC(C[NH+](C)Cc2ccoc2)O1 |
O=C([O-])c1ccc(c2cnc(NC(=O)C3CCCN3C(=O)OCc3ccccc3)s2)cc1 |
COCCCNC(=O)C(C)Sc1cccc(N)c1C |
CCNC(NC(C)C(C)C)=[NH+]Cc1ccc(OC)c(F)c1 |
O=C(NN=Cc1cc(Br)ccc1OCc1ccc(Br)cc1)c1cc2ccccc2o1 |
COC(=O)C1CCN(C(=O)C[NH+]2CCCC2)CC1 |
C#CCC(C)CC([NH3+])C(=O)[O-] |
C=CCNC(=O)c1ccc(N(C)Cc2nccn2C)nc1 |
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N(C)CCOc2ccccc2F)c1 |
CNN(C(=O)OCc1ccccc1)C(C(=O)[O-])C(=O)OC(C)(C)C |
CC(C)(C=O)CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C(=O)NC(C)(C)c6[nH]c(c7ccccc7)c[nH+]6)CCCC5C4CCC23)C1[NH3+] |
CCc1ccc(Cn2nccc2NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 |
O=C(C1CCCO1)N1CCN(c2ncc(C(F)(F)F)s2)CC1 |
COC(=O)CC([NH3+])C(O)N(CCCOCCOCCOCCCNC(=O)OC(C)(C)C)Cc1cc(C)ccc1F |
CC1(NC(=O)c2ccccc2)CCOC(c2ccccc2Cl)C1 |
CC1CN(C(=O)NC2CCCc3c2cccc3c2noc(c3ccc(OC(C)C)c(C#N)c3)n2)C1 |
COc1cc2c(cc1OC)C(C(N)=O)CC(C)N2 |
O=C([O-])C1C(=O)NCC1c1cccc(C(F)(F)F)c1 |
CCC1C(=O)CC(c2ccccc2)N(C(=O)C[NH+]2CCOCC2)C1c1ccccc1 |
COc1ccc(C2c3c([nH]nc3c3c(C)cc(C)cc3O)C(=O)N2Cc2ccccc2)cc1 |
CNc1ccc(C(=O)NCCC(N)=O)cc1[N+](=O)[O-] |
CCc1csc(C(Cc2ccc(NS(=O)[O-])cc2)NC(=O)CCC(=O)c2ccccn2)n1 |
NS(=O)(=O)c1ccc2c(c1)c(Cl)cc1[nH]c(=O)c(=O)[nH]c12 |
COc1ncc(C(=O)[O-])cc1c1cccc(C(F)(F)F)c1 |
CC(Nc1c(Cl)cccc1Cl)c1ccc(C#N)cc1 |
O=C([O-])CCOCCOCCOCCOCCO |
Cc1cc(N)cnc1Nc1cc(Br)c(F)cc1F |
COc1cc2c(cc1O)CC[N+](C)(CC#N)C2Cc1ccccc1 |
CCC[NH2+]Cc1ccc(F)c(Cn2cc(I)cn2)c1 |
CCCCCCCOC1CC(C)(C)CCC1[NH3+] |
Cc1ccc(NC(=O)c2cccc(NC(=O)C(C)[NH+]3CCC(C(=O)NC(C(=O)Nc4ccc(F)c(F)c4F)C(C)C)CC3)c2C)cc1F |
CCOCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl |
Nc1ccc(C(=O)OCCOCCOCCO)cc1 |
Cc1ccccc1C(CC(=NO)c1cc(Br)c(=O)n(C)c1)c1ccc(Br)cc1 |
C[NH2+]CCC1(C2CCCCC2)OCCO1 |
CCn1ccnc1C1OCCC1NC(=O)c1noc(C)n1 |
COc1ccccc1C[NH2+]C1C2CCOC2C1(C)C |
O=C(NNC(=O)c1ccccc1C(F)(F)F)c1ccc(S(=O)(=O)N2CCCC2)cc1 |
NC(=O)N1CCN(c2ccc(OCC3COC(CCc4ccc(Cl)cc4)(Cn4ccnc4)O3)cc2)CC1 |
CCC=C(C(=O)[O-])C(=O)c1cc(F)c(N2CC3([NH3+])CCC4CC43C2)c(OC)c1C |
CCCC(C[NH3+])C[NH+](CC)C(C)C |
Cc1nn(C(C)C)cc1S(=O)(=O)N(CCCl)CCCl |
CC(C)(C)c1nc(Br)cc(SCCO)n1 |
CC(C)C(CO)[NH+](CCCN1C(=O)NC(C)(C)C1=O)Cc1ccccc1 |
C1=Nc2ccccc2SCc2ccccc2CSc2ccccc2N=C1 |
Cc1noc(CCNC(=O)CCc2nc(c3ccc(C(C)C)cc3)no2)n1 |
Cc1c(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)c(=O)n(c2ccccc2)n1C |
CCSc1nnc(NC(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)s1 |
[NH3+]Cc1n[nH]c(Cc2ccccn2)n1 |
Cc1ccc2c(c1)NC(C(C(C)C)N1CC(=CCC(=O)NO)N=N1)C2C |
CCOc1ccccc1CC[NH+]=C(N)Nc1ccc2c(c1)CCC2 |
CC(C)(C)OC(=O)NC(CS)C(=O)N(CC#N)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(O)c1 |
Cc1[nH]ncc1CNc1ccc2[nH]ccc2c1 |
CC(C)Oc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(N(C)C)cc2)c1 |
C=NS(=O)(=O)c1ccc(c2ncc(Cl)c(NC3=[NH+]CN=C(C4CC4)C3)n2)o1 |
CC=C(CC)C(=Cc1ccccc1)c1ccccc1 |
CCc1nc(C)c(C(=O)NC2CCCc3[nH]c(=O)c(C(N)=O)cc32)s1 |
C[NH2+]CCC(=O)N1CCCC1c1ccc(OC)cc1 |
CCCc1oc(c2cc([N+](=O)[O-])ccc2OC)cc1CCl |
Cc1ccc(CNc2nccn3c(C)nnc23)cc1 |
CCC1CCC(NC(=O)C2(CC)CC[NH2+]CC2)CC1 |
CCNC(NC1CCCC1)=[NH+]CCc1ccc(S(N)(=O)=O)cc1 |
CCC1(C)C(=O)NC2(CCCC2)C(=O)N1CC(C)C |
Nc1csc2cc(I)c(C=CC(=O)[O-])cc12 |
Cc1ccc(Oc2cnccc2C[NH2+]C(C)C)cn1 |
NC(=[NH2+])C1c2ccccc2C=Cc2ccccc21 |
O=C(Cc1ccccc1)N1CCCC2(CN[S+](=O)([O-])c3cccnc3N2)C1 |
CCNC(=O)C(C)n1c(CC)nc2cc(C(=O)[O-])ccc21 |
Cc1cc(NC2CCN(C(=O)OCC(C)C)CC2)c([N+](=O)[O-])cc1F |
COc1ccc(O)c(C(=O)N2CC(Oc3ccccc3N)C2)c1 |
CC(C)CC[NH2+]CCC1CCCC1 |
CS(=O)(=O)NCCCOc1ncc[nH]1 |
CC1(C(=O)N2CCC3(CCC(=O)N(CCCn4ccnc4)C3)CC2)CCCO1 |
CCc1ccc(C[NH+]2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)nc1 |
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