SMILES
stringlengths 3
3.54k
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stringlengths 4
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|---|---|
CN(c1ccccc1)c1ccccc1C(=O)NCC1(O)CCOCC1 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] |
CC[NH+](CC)C1CCC([NH2+]C2CC2)(C(=O)[O-])C1 | [C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][C][Branch1][#Branch1][NH2+1][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][N] |
COCC(CNC(=O)c1ccc2c(c1)NC(=O)C2)OC | [C][O][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][O][C] |
OCCn1cc(CNc2cccc3c2CCCC3)nn1 | [O][C][C][N][C][=C][Branch1][P][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][P] |
CCCCCCc1ccc(C#Cc2ccc(C#CC3=CC=C(CCC)CC3)c(C3CCCCC3)c2)c(F)c1 | [C][C][C][C][C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][#C][C][=C][C][=C][Branch1][S][C][#C][C][=C][C][=C][Branch1][Ring2][C][C][C][C][C][Ring1][=Branch2][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][S] |
O=C(NCc1ccc(F)cc1)N1CC=C(c2c[nH]c3ccccc23)CC1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] |
Nc1nc2ccc(F)c(F)c2n1Cc1ccccc1Br | [N][C][=N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
COc1cccc(c2cccc(F)c2C(=O)[O-])c1 | [C][O][C][=C][C][=C][C][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][S] |
COc1ccc(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] |
N#Cc1ccccc1NC(=O)CCSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC[NH2+]C(CCc1ccccn1)c1ccc(Cl)s1 | [C][C][C][NH2+1][C][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
COc1ccc2nc(NC(=O)Nc3cnccn3)sc2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1] |
CCC(C)N(C)C(=O)C1(c2ccc(N)cc2)CC1 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] |
CC1CCC(O)(CCc2ccsc2)C1 | [C][C][C][C][C][Branch1][C][O][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N] |
c1ccc(OCC[NH2+]Cc2ccoc2)cc1 | [C][=C][C][=C][Branch1][=N][O][C][C][NH2+1][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][S] |
COc1ccccc1N1CC[NH+](CC2C(=O)OC3CC4(C)CCCC(C)=C4CC32)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][N][Ring1][S][C][C][Ring2][Ring1][#Branch1] |
CC1CCCC2(COCC[NH2+]2)C1 | [C][C][C][C][C][C][Branch1][Branch2][C][O][C][C][NH2+1][Ring1][=Branch1][C][Ring1][O] |
CNC(=O)CS(=O)(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc(C)c3)cc2)CC1 | [C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][C][Ring2][Ring1][=Branch2] |
Cn1ncc(c2ccc(CN3CC[NH2+]CC3)cc2)c1N | [C][N][N][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][C][N] |
Cn1nc(COc2cnccn2)c2c1CCN(C(=O)CCCc1ccccc1)C2 | [C][N][N][=C][Branch1][O][C][O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] |
C=C(C)CN(CC)c1ccc(C(C)[NH3+])cc1Cl | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][NH3+1][C][=C][Ring1][=Branch2][Cl] |
Brc1cccc(c2cc3c4c(cccc4c2)CC3)c1 | [Br][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][#Branch2][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][#Branch2][=C][Ring2][Ring1][C] |
Cc1cc(C)cc(C(=O)CC[NH+](C)C(C)CO)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][C][NH1+1][Branch1][C][C][C][Branch1][C][C][C][O][=C][Ring1][P] |
C[NH2+]C(C)CNC(=O)c1cc(OC)c(OC(F)F)cc1[N+](=O)[O-] | [C][NH2+1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1] |
CC1(CNC(=O)N2CCC(C)(C)S(=O)(=O)CC2)CCCc2ccccc21 | [C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] |
COc1ccc(C)cc1Nc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-] | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1] |
CC(C)OCCCNC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][C] |
CC1CCN(C(=O)c2cc(Cl)ncc2N)C(C)C1 | [C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][C][Ring1][P] |
CCN(CC)S(=O)(=O)c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)ccc1Cl | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][Cl] |
COCC(C)C[NH2+]Cc1cccs1 | [C][O][C][C][Branch1][C][C][C][NH2+1][C][C][=C][C][=C][S][Ring1][Branch1] |
COC(=O)c1ccc(Oc2cnn(c3cc(Cl)cc(Cl)c3)c2c2ccc3cc(OC)ccc3c2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][O][C][C][=N][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][=N][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring2][Ring1][S] |
C=CCNC(=S)Nc1nn(Cc2c(F)cccc2Cl)cc1Cl | [C][=C][C][N][C][=Branch1][C][=S][N][C][=N][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][=C][Cl] |
Cc1cc(NC(=O)Nc2cc(Cl)ccc2N2CCCCC2)nn1C | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][=Branch1][C] |
Cn1cncc1C[NH2+]CC(c1ccccc1)N1CCCC1 | [C][N][C][=N][C][=C][Ring1][Branch1][C][NH2+1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] |
CCOc1cc(c2nc3ccccc3s2)ccc1OCc1c(Cl)cccc1Cl | [C][C][O][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][C][=C][Ring1][#C][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] |
Cn1ncnc1C[NH+](C)C1CCN(CCc2ccccc2)C1 | [C][N][N][=C][N][=C][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
CCCCCc1ccc(C(=O)Nc2ccccc2N)cc1 | [C][C][C][C][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S] |
CCC1CC(C[NH+]2CCN(S(=O)(=O)N3CCOCC3)CC2)CCO1 | [C][C][C][C][C][Branch2][Ring1][O][C][NH1+1][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][C][O][Ring2][Ring1][=Branch1] |
CCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(=O)n(Cc3ccccc3Cl)c2)C1 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][#C][C][Ring2][Ring1][Branch2] |
CNc1cc(COC)nc(Cc2nc3ccccc3[nH]2)n1 | [C][N][C][=C][C][Branch1][Ring2][C][O][C][=N][C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] |
COc1csc2cc(O)c([S-])cc12 | [C][O][C][=C][S][C][=C][C][Branch1][C][O][=C][Branch1][C][S-1][C][=C][Ring1][O][Ring1][Branch2] |
CCCCCCCCN(CCCCCCCC)c1nc2c(s1)c1nc(N(CCCCCCCC)CCCCCCCC)sc1c1nc(N(CCCCCCCC)CCCCCCCC)sc21 | [C][C][C][C][C][C][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][C][=Ring2][Ring1][=Branch1][C][N][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][C][Ring2][Ring2][#C][=Ring2][Ring1][=Branch1] |
O=C(Nc1ccc(C(F)(F)F)cc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
CSCC(C)[NH+](C)CC(=O)Nc1ccc(N)cc1Br | [C][S][C][C][Branch1][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Br] |
COCc1cccc(NC(=O)c2cccc(C(N)=O)c2)c1 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=C][Ring2][Ring1][C] |
Nc1ccc(NC(=O)CSc2cccc(F)c2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] |
C=CCN(CCO)C(=O)NC(C)(C(=O)[O-])c1ccccc1 | [C][=C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc(c2noc(C[NH+]3CCCC(C(=O)NC(c4ccccc4C)C(C)C)C3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][=N][O][C][Branch2][Ring2][Ring2][C][NH1+1][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S][O][C] |
COc1cc(N)c(Cl)cc1C(=O)N1CCCCCC1 | [C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] |
O=C(c1ccccc1OCc1ccc(F)cc1)N1CC[NH+](Cc2cccs2)CC1 | [O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N] |
CCCCCCCCCC(=O)Nc1cnc(Cl)cn1 | [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] |
C#CB1NB(C)NB(C#C)N1C | [C][#C][B][N][B][Branch1][C][C][N][B][Branch1][Ring1][C][#C][N][Ring1][=Branch2][C] |
CCOC(=O)Cc1c(C(=O)OCC)c(C)cn1CC | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][=C][N][Ring1][O][C][C] |
CCC(C)C(NC(=O)CCCOc1ccc(C)c(C)c1)C(=O)[O-] | [C][C][C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1] |
C=C1OCC(COCCC[NH3+])O1 | [C][=C][O][C][C][Branch1][#Branch1][C][O][C][C][C][NH3+1][O][Ring1][O] |
O=C([O-])CCC(CC1CCCCC1)NC(=O)c1ccoc1 | [O][=C][Branch1][C][O-1][C][C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] |
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(OC(=O)N2CCC3(CC2)OCCO3)C(Cc2ccccc2)C(=O)[O-])cc1 | [C][C][=C][C][=C][Branch2][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring2][=Branch2] |
CCCN1CCOc2ccc(C(=O)CCC[NH3+])cc21 | [C][C][C][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][C][C][C][NH3+1][C][=C][Ring1][N][Ring1][S] |
Cc1ccc(NC(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)cc1F | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch2][F] |
CCc1cc(CC)n(c2ncc(N)cc2C)n1 | [C][C][C][C][=C][Branch1][Ring1][C][C][N][Branch1][=N][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][N][=Ring1][#C] |
CCCC(C#N)(CCC)C(=O)NCC1(C)CCCCC1 | [C][C][C][C][Branch1][Ring1][C][#N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1] |
CSCc1ccc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)o1 | [C][S][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][O][Ring2][Ring1][Branch2] |
CCOC(=O)CNC(=O)N1CCCC1Cc1noc(c2cnccn2)n1 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=N][O][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][O] |
Nc1cccc2c1C(=O)N(C(=O)C1CC3CCC1[NH2+]3)C2=O | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][NH2+1][Ring1][Branch1][C][Ring1][#C][=O] |
COc1cnc(Nc2ccn(C)n2)nc1 | [C][O][C][=C][N][=C][Branch1][N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][=C][Ring1][=N] |
CCNc1ncnc(c2ccc(F)cc2F)c1CC | [C][C][N][C][=N][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring1][=C][C][C] |
Cc1cnc(C(C)C(=O)[O-])nc1C | [C][C][=C][N][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O-1][N][=C][Ring1][O][C] |
CC1(C(=O)[O-])CCCC1Nc1ccc(F)cc1C#N | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N] |
Cc1ccc(CCC2CC[NH2+]CC2)cn1 | [C][C][=C][C][=C][Branch1][O][C][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=N][Ring1][=C] |
[NH3+]CC1OC(n2ncc(=O)[nH]c2=O)C(O)C1O | [NH3+1][C][C][O][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][Branch1][C][O][C][Ring1][=C][O] |
CCC(CNc1cncc(Cl)n1)CC(=O)[O-] | [C][C][C][Branch1][=C][C][N][C][=C][N][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][C][=Branch1][C][=O][O-1] |
CCOC(=O)c1cc(C(=O)OCC)n(C=Nc2ccc3c(c2)OCO3)c1C | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][N][Branch2][Ring1][C][C][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Ring2][Ring1][Branch1][C] |
O=C([O-])c1nc(N2CCCC(O)C2)ccc1Cl | [O][=C][Branch1][C][O-1][C][=N][C][Branch1][N][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][Cl] |
CC(C#N)CNCC(=O)NC(C)C | [C][C][Branch1][Ring1][C][#N][C][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] |
N#Cc1ccc(OP(=O)([O-])CNS(=O)(=O)c2cc3cc(OCC[N+]45CCN(CC4)CC5)ccc3s2)cc1F | [N][#C][C][=C][C][=C][Branch2][Branch1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O-1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][N+1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][S][Ring2][Ring1][Ring2][C][=C][Ring2][Ring2][Ring1][F] |
COc1ccc(C[NH+]2CCCC(C[NH2+]C(C)(C)C)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C][C][Branch1][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring1] |
O=C(NCCc1ccccn1)c1cccc(CSc2ccc(c3ccccc3)nn2)c1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][S][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][=C][Ring2][Ring1][Ring2] |
C[NH+]1CCN(C(=O)c2ccc(Nc3ncc(Br)c(CC4CCCC4C(=O)NCC(F)F)n3)cc2)CC1 | [C][NH1+1][C][C][N][Branch2][Branch1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=N][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][F][F][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring2][Ring1] |
Cc1cccc(OC(C)(C)CC[NH3+])c1C | [C][C][=C][C][=C][C][Branch1][N][O][C][Branch1][C][C][Branch1][C][C][C][C][NH3+1][=C][Ring1][=N][C] |
CCC(C)C1[NH2+]C(C2CCCC2)N(CCC(=O)OC)C1=O | [C][C][C][Branch1][C][C][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][Ring1][S][=O] |
CN(C(=O)N1CCC(NS(C)(=O)=O)C1)C1CCCC1 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1] |
FC(F)(F)c1cc(c2ccccc2)c2ccc3c(c4ccccc4)cc(C(F)(F)F)nc3c2n1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][C][=C][C][=C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][S][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=C] |
Cc1cccc(CNNC(=O)C2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)OC2c2ccc(Br)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Branch1][O][C][N][N][C][=Branch1][C][=O][C][Branch1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N+1][=N-1][N][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][O][C][C][C][O][C][=C][Ring1][O][O][C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring2][Ring2][=N] |
Nc1ccc(n2ccnc2)c(C(=O)[O-])c1 | [N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=C] |
Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)Nc3ccc(C(C)C)cc3)s2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][N] |
O=C(NC1CC(=O)N(Cc2ccc(F)cc2)C1)C(=O)c1ccccc1 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC(=O)Cn1nnnc1SCC(=O)OC(C)C | [C][O][C][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] |
C=CC[NH+](Cc1ccccc1CC[NH2+]C1CC1)C1CC1 | [C][=C][C][NH1+1][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
CCC(CC)(NS(=O)(=O)c1cncc(F)c1)C(N)=[NH+]O | [C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][N][=NH1+1][O] |
CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1)c1cccc(Cl)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][#Branch1][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
CNC(=O)C1CCCN1C(=O)CNC(=O)C(C)Oc1ccc(F)cc1Br | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] |
Brc1ccc2[nH]c3c(c2c1)C(=NNCC1=[NH+]CCN1)CCC3 | [Br][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=Branch1][O][=N][N][C][C][=NH1+1][C][C][N][Ring1][Branch1][C][C][C][Ring1][S] |
O=C(COc1c(F)c(F)cc(F)c1F)NCCc1ccc(F)cc1 | [O][=C][Branch2][Ring1][Branch1][C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCN(C(C)C)C(C[NH3+])c1ccc(Cl)c(F)c1 | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][Ring1][C][NH3+1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] |
C[NH+]1CCN(c2ccc(CN(C(=O)c3ccc(C(F)(F)F)cc3)c3ccc(F)cc3)cn2)CC1 | [C][NH1+1][C][C][N][Branch2][Branch1][Ring1][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][O][C][C][Ring2][Ring1][P] |
CC[NH+](CC)CCOC(=O)c1ccc(C(C=C(N)C(F)(F)F)=Nc2ccccc2Cl)cc1 | [C][C][NH1+1][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][=C][C][=C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][=Branch1] |
O=C([O-])C1CN(C(=O)NCCc2c[nH]c3ccc(F)cc23)CC1C(F)(F)F | [O][=C][Branch1][C][O-1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F] |
Cc1csc(C(N)CC(F)(F)F)n1 | [C][C][=C][S][C][Branch1][=C][C][Branch1][C][N][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][N] |
Cc1coc(SCc2csc(C(=O)NN)n2)n1 | [C][C][=C][O][C][Branch2][Ring1][C][S][C][C][=C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=N][Ring1][=Branch2][=N][Ring1][S] |
C=CCN(C(=O)NCc1ccc(F)cc1)[NH+]1CC(=O)N2C(Cc3ccc(N)cc3)C(=O)N(Cc3cccc4ccccc34)CC21 | [C][=C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1+1][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2][Ring2][Ring1][=C] |