SMILES
stringlengths 3
3.54k
| SELFIES
stringlengths 4
9.29k
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|---|---|
CCCC1CC1NC(=O)CCc1cccc(N)c1 | [C][C][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] |
Cc1nccn1c1cc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)ncn1 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][C][Ring1][S][=N][C][=N][Ring2][Ring1][=Branch1] |
CCCC1CCCN(c2ccc(N)c(OC(C)C)n2)CC1 | [C][C][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][N][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=N][Ring1][O][C][C][Ring2][Ring1][C] |
Cc1ccc(CC(=O)N2CCC([NH3+])CC2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][C][C][=C][Ring1][P] |
COC(=O)c1c(NC(=S)Nc2ccc(OC)cc2C)sc2c1CCC(C)C2 | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][S][C][=C][Ring2][Ring1][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] |
CCC[NH+](Cc1ccc(C[NH2+]C)o1)CC1CC1 | [C][C][C][NH1+1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring2][C][NH2+1][C][O][Ring1][Branch2][C][C][C][C][Ring1][Ring1] |
CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccc2ccccc2c1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
CC(CBr)(CBr)NC(=O)c1cc(Br)c(Br)s1 | [C][C][Branch1][Ring1][C][Br][Branch1][Ring1][C][Br][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][S][Ring1][#Branch1] |
[NH3+]CC1C[NH+](Cc2ccc(Cl)c(F)c2)CC1c1ccccc1 | [NH3+1][C][C][C][NH1+1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cccc(C[NH+](C)CC2C[NH2+]CC2C)c1 | [C][C][=C][C][=C][C][Branch1][#C][C][NH1+1][Branch1][C][C][C][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][Ring1][S] |
CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccccc5)(c5ccc(OCOc6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring2][C][C][C][Ring2][Ring1][S][Branch1][C][C][C][Ring2][Ring2][Branch1][C][C][C][Ring2][Ring2][N][Ring2][Ring2][=Branch2][C] |
COc1ccc([N+](=O)[O-])cc1N=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 | [C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C] |
O=C1CS(=O)CC(OC(=O)[O-])N1 | [O][=C][C][S][=Branch1][C][=O][C][C][Branch1][#Branch1][O][C][=Branch1][C][=O][O-1][N][Ring1][O] |
CCN(CC(=O)NC(C)C)c1ccc(C[NH3+])cc1C | [C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2][C] |
CC(CCO)SCCC(N)(C#N)c1ccccc1 | [C][C][Branch1][Ring2][C][C][O][S][C][C][C][Branch1][C][N][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCCC1=C(O)C(=O)OC1=CC(=O)C(F)(F)F | [C][C][C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] |
O=C(NCCc1ccccc1)Nc1cccc(c2nnc(Cc3ccc4c(c3)OCO4)o2)c1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring1][#C][=C][Ring2][Ring1][Branch1] |
NC(=S)C1(C(=O)Nc2ccc(Cl)c(F)c2)CCC1 | [N][C][=Branch1][C][=S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][Ring1][#C] |
CC(=O)C([NH3+])C1CN(c2ccc(c3ccc(Cn4cc(C(=O)[O-])cn4)cc3)c(F)c2)C(=O)O1 | [C][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][N][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][C][=C][Ring1][#C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][N] |
Nc1nc(Cc2cccc(F)c2)nc2c1CCCCC2 | [N][C][=N][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][=C][Ring1][=C][C][C][C][C][C][Ring1][#Branch1] |
O=C([O-])C12CCC[NH+](CCCn3cccc3)C1CCN(c1ncccn1)C2 | [O][=C][Branch1][C][O-1][C][C][C][C][NH1+1][Branch1][O][C][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
CCc1ccc2cc(OCC[NH+](CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)ccc2c1 | [C][C][C][=C][C][=C][C][=C][Branch2][Ring2][=C][O][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=C][C][Ring2][Ring1][S][=C][Ring2][Ring2][Ring2] |
CC[NH+](CC)CCCNC(=O)C1Cc2ccccc2N1 | [C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2] |
Cc1ccc(c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)NCc1cccnc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CNC(=O)NC(=O)C(OC(=O)c1csc(c2ccc(OC)c(OC)c2)n1)c1ccccc1 | [C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC(C)(NC(=O)CCC(C)(C#N)C(C)(CC)C(C)(CC(C)(CC(C)(CC)C(C)(C)C#N)C(=O)NCCCCCC(=O)NNC(=O)OC(C)(C)C)C(=O)NCC(C)O)C(C)COC(C)(C)CC(C)[NH3+] | [C][C][C][Branch1][C][C][Branch2][#Branch1][P][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][Ring1][C][C][C][Branch1][C][C][Branch2][Branch1][Branch2][C][C][Branch1][C][C][Branch2][Ring1][Ring1][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][NH3+1] |
CCCNC(=O)c1ccc2c(n1)CCN(C(=O)c1ccccc1Cl)C2 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][S] |
Cc1cc(N(Cc2ccccc2)Cc2ccccc2)cc(CN)[nH+]1 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][C][N][=NH1+1][Ring2][Ring1][#Branch1] |
COc1cccc(NC(=O)Nc2ccc(C)c(NC(=O)Nc3cccc(OC)c3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=N] |
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(C)nn2c2nc3cc4c(cc3s2)CCCC4)cc1 | [C][C][=C][C][=C][Branch2][Branch1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring2][Ring2] |
O=C(NC(C(F)(F)F)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 | [O][=C][Branch2][Ring2][Branch1][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][P][=Branch1][C][=O][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=S(=O)(CCC1CC1)N1CC[NH2+]CC1 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][N][C][C][NH2+1][C][C][Ring1][=Branch1] |
Cc1cnn(Cc2ccc(C(O)c3cncc(Br)c3)cc2)c1 | [C][C][C][=N][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][Branch1][C][O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][=Ring2][Ring1][Branch1] |
C[NH+]1CCN(c2cc(C(=O)NC(C)(C)CCC(=O)[O-])ccn2)CC1 | [C][NH1+1][C][C][N][Branch2][Ring1][#C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1][=C][C][=N][Ring1][P][C][C][Ring2][Ring1][#Branch1] |
CC(C)C(C)C(=O)N(CCC(=O)[O-])c1ccccc1 | [C][C][Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[NH+]1CCCC1C(=O)N1CC[NH+](CC(=O)Nc2ccc3c(c2)OCO3)CC1 | [C][NH1+1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] |
CNC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1 | [C][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O] |
CCOC(=O)c1nc(NCCC2CCCO2)sc1C(C)=O | [C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][O][N][C][C][C][C][C][C][O][Ring1][Branch1][S][C][=Ring1][=N][C][Branch1][C][C][=O] |
CC(=O)c1cc2cc(Cl)ccc2n1C | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C] |
CC1CS(=O)(=O)CCN1c1cc(Br)ccc1C(=O)[O-] | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Ring1][Branch2][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1] |
Cc1cc2nc(C)c(CCC(=O)N3CCC(CCn4ccnc4C)CC3)c(C)n2n1 | [C][C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][C][Ring1][=C][=C][Branch1][C][C][N][Ring2][Ring1][#Branch2][N][=Ring2][Ring1][=N] |
CCNC(=S)C(C(=O)c1ccc(Cl)s1)[n+]1cccc(c2ccccc2)c1 | [C][C][N][C][=Branch1][C][=S][C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N+1][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N] |
O=C(NCC#CCOc1ccc2cccnc2c1)c1cc2ccccc2o1 | [O][=C][Branch2][Ring1][Branch1][N][C][C][#C][C][O][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
C[NH+]1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1O | [C][NH1+1][C][C][C][=C][Branch1][#C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
O=C(NCc1ccccc1)Nc1cccc2[nH]c(c3c(NCC(O)c4ccccc4)cc[nH]c3=O)nc12 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][NH1][C][Branch2][Ring1][#Branch2][C][=C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][Ring1][S][=O][=N][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1] |
Cn1cnc([N+](=O)[O-])c1c1noc(C2CCOCC2)n1 | [C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][Branch2][C][=N][O][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][O] |
CCOc1ccc(n2c(SCC(=O)c3cc(C)ccc3C)nc3sc4c(c3c2=O)CCC4)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][N][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Ring2][Ring1][Branch1][=O][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][#C] |
COC(=O)c1ccc2c(c1)C(c1cc(F)c(F)cc1F)=C(C)CC2 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=C][Branch1][C][C][C][C][Ring1][P] |
Cc1cc(Cl)c(C)c(S(=O)(=O)Nc2ccc(Oc3cccc(C(N)=O)c3)nc2)c1Cl | [C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N][=C][Ring1][S][=C][Ring2][Ring1][N][Cl] |
c1cc(c2cc(n3c4ccccc4c4cc(n5c6ccccc6c6ccccc65)ccc43)ncn2)cc(c2cccc3c4ccccc4sc23)c1 | [C][=C][C][Branch2][Branch1][Branch2][C][=C][C][Branch2][Ring2][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch2][=N][C][=N][Ring2][Ring1][S][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][=N][=Ring1][=Branch2][=C][Ring2][Branch1][Ring1] |
COc1cccc(C=Nc2n[nH]c3cccc(OC)c23)c1O | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][C][=N][NH1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Ring1][Branch2][=C][Ring2][Ring1][Ring1][O] |
C[NH+]=C(NCCc1nc(c2cccc(Cl)c2)no1)NCc1cccs1 | [C][NH1+1][=C][Branch2][Ring1][Branch2][N][C][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][N][C][C][=C][C][=C][S][Ring1][Branch1] |
Cc1c(C#N)c(NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)n(Cc2ccco2)c1C | [C][C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Ring2][Ring1][O][C] |
COCCC1(C[NH2+]CC(C)C(N)=O)CC1 | [C][O][C][C][C][Branch1][=N][C][NH2+1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][C][Ring1][O] |
O=S(=O)(Nc1cc(F)c(Br)cc1F)c1csc(CO)c1 | [O][=S][=Branch1][C][=O][Branch1][P][N][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][C][=C][S][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1] |
O=C(Nc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1)NC1CC1 | [O][=C][Branch2][Ring2][#Branch1][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N][C][C][C][Ring1][Ring1] |
COc1ccc(C2=C(c3ccc(OC)cc3)C3(c4ccccc4)C(=O)C2(c2ccccc2)C2C(=O)N(c4ccc(C)cc4C)C(=O)C23)cc1 | [C][O][C][=C][C][=C][Branch2][=Branch1][N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][Ring1][#C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][#C] |
O=C(c1ccco1)N1CCN(C(=O)C2CCN(c3cc[nH+]cc3)CC2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2] |
CC(NC(=O)c1nc2ccccc2s1)c1ccc(F)cc1 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
OC1(CSC2CCCCC2)CCCC1 | [O][C][Branch1][O][C][S][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][=N] |
Cc1cc2nc(C3[NH2+]C(C(=O)[O-])C(C)(C)S3)n(C)c2cc1C | [C][C][=C][C][N][=C][Branch2][Ring1][Branch1][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][N][Branch1][C][C][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][C] |
O=C(CNC(=O)c1cc(Cl)ccn1)Nc1ccc(Cl)cc1F | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] |
Fc1ccc(Oc2ccncc2CCl)cc1Br | [F][C][=C][C][=C][Branch1][N][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Cl][C][=C][Ring1][#C][Br] |
O=C1C(=Cc2ccccc2)[NH+]=C(c2ccccc2)N1c1cccc2ccccc12 | [O][=C][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
N#CCCN1CCCC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 | [N][#C][C][C][N][C][C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl][C][Ring2][Ring1][=Branch2] |
CCN1CNS(=O)(=O)c2cc(OC)ccc21 | [C][C][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][=C] |
CC1[NH2+]CCCC1NC(=O)N1CC([NH+]2CCOCC2)CC1C | [C][C][NH2+1][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][O][C] |
CCC(CCO)CNc1nc(N)nc2sc(C)cc12 | [C][C][C][Branch1][Ring2][C][C][O][C][N][C][=N][C][Branch1][C][N][=N][C][S][C][Branch1][C][C][=C][C][Ring1][O][=Ring1][=Branch1] |
CCCCCc1nc2cc(C[NH3+])ccc2n1CCC | [C][C][C][C][C][C][=N][C][=C][C][Branch1][Ring1][C][NH3+1][=C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][C] |
CC[Si](CCC(=O)OC)(OC)OC | [C][C][Si][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][O][C] |
CSc1ccccc1C(O)C1CCCC1 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][C][C][Ring1][Branch1] |
C[NH+]=C(NCc1ccn(c2ccc(OC)cc2)n1)N1CCC(COCc2ccccc2)C1 | [C][NH1+1][=C][Branch2][Ring1][Branch2][N][C][C][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=Ring1][=N][N][C][C][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
CC(=Cc1cc(Br)ccc1O)CCC1OB(O)CC2C1=C(COc1ccccc1)CC1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C12 | [C][C][=Branch1][=C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][C][O][B][Branch1][C][O][C][C][C][Ring1][#Branch1][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][Ring2][Ring1][P] |
COc1ccccc1NC(=O)CN1C(=O)SC(=Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][C][=Branch2][Ring1][S][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O] |
CCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(N=C(Cl)C(F)(F)F)c1CC | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][=C][N][=C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring2][C][C] |
CCN(CC(=O)NCc1cccs1)C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][N][Branch1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Ring1][#Branch1] |
CC(=O)N(N)Cc1ccc(F)cc1 | [C][C][=Branch1][C][=O][N][Branch1][C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCOc1ccccc1Oc1c(C)oc2c(C[NH+]3CC4CC(C3)c3cccc(=O)n3C4)c(=O)ccc-2c1O | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][C][O][C][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][O][O] |
O=C1C=CC23OC45CCCCC4CCC(O)(OC2=C1)C3O5 | [O][=C][C][=C][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Branch1][C][O][Branch1][=Branch2][O][C][Ring1][=C][=C][Ring2][Ring1][C][C][Ring1][S][O][Ring1][#C] |
CC(C)(C)[Si](C)(C)OCC1C[NH2+]CC(=O)N1 | [C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C][C][C][NH2+1][C][C][=Branch1][C][=O][N][Ring1][#Branch1] |
Oc1ccc(O)c2cc3c(F)c(F)c(F)c(F)c3cc12 | [O][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][Ring1][=C] |
COCCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1 | [C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] |
Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)no1 | [C][C][=C][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][O][Ring2][Ring1][C] |
Cc1ccc(N)c(S(=O)CCC(C)(C)C#N)c1 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][S][S][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][S] |
[NH3+]CCCCCC(=O)NC(Cc1ccccc1)c1nc(c2cccc([N+](=O)[O-])c2)no1 | [NH3+1][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][O][Ring1][=C] |
CCN(C(=O)C(C)Oc1ccccc1)c1nc2cc(Cl)ccc2s1 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] |
CCc1cc(CC(O)c2ccccn2)n(C)n1 | [C][C][C][C][=C][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][#C] |
CN1CCc2ccc(C(=O)C#N)cc21 | [C][N][C][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][C][#N][C][=C][Ring1][#Branch2][Ring1][=N] |
CN(C)NS(=O)(=O)c1c(Cl)cc(N)cc1Cl | [C][N][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][Cl] |
Cc1c(NC(=O)CCNC(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)N4CCC(C)CC4)c3C)CC2)cccc1C(=O)N(C)C | [C][C][=C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring2][Ring2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C][C][C][C][Ring2][Ring1][O][C][=C][C][=C][Ring2][Ring2][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C] |
Cc1cc(c2ncccc2c2ccc3ncoc3c2)ccc1F | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch1][F] |
Cc1ccccc1C(=O)NC(CC(C)C)C(=O)Nc1nc(c2ccccc2)ns1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O] |
CC1C(C(=O)[O-])CCCN1S(=O)(=O)CCOCc1ccccc1 | [C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCCc1nnc(SCCn2c(C)nc3ccccc32)n1N | [C][O][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][Ring2][Ring1][C][N] |
NNc1cnccc1C(=O)NCc1nccs1 | [N][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][S][Ring1][Branch1] |
[NH3+]CCc1ccc(N2CCC(O)C2)cc1 | [NH3+1][C][C][C][=C][C][=C][Branch1][O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring1][N] |
Cc1csc(C(NC(=O)NC2CCCC[NH2+]C2)C2CC2)n1 | [C][C][=C][S][C][Branch2][Ring1][Branch2][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][C][NH2+1][C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Ring2] |
C=C1C(=C)c2c(C(=O)c3cccc(S(=O)(=O)[O-])c3)c(=O)[nH]c(=C(C)S(=O)(=O)[O-])c2=C(C(C)=Nc2ccc(SCCSC)cc2S(=O)(=O)[O-])C1=O | [C][=C][C][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][=N][=C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring1][=Branch2][=C][Branch2][Ring1][=N][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][=Branch1][S][C][C][S][C][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring2][S][=O] |
CCCN(CC1CC1)C(=O)Nc1ccc(C(C)O)cc1 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][O][C][=C][Ring1][=Branch2] |
CNC(=O)c1cc(NC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)ccc1F | [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][=C][C][=C][Ring2][Ring1][N][F] |