SMILES
stringlengths 3
3.54k
| SELFIES
stringlengths 4
9.29k
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|---|---|
Cc1ccc(C(CCCC[NH3+])C(=O)CCl)cc1 | [C][C][=C][C][=C][Branch1][#C][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][C][Cl][C][=C][Ring1][S] |
CCOC(=O)CNc1nc2ccc(F)cc2s1 | [C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] |
O=C(NC1C2CC3CC(C2)CC1C3)C1CCN(C(=O)C2CCCCC2)CC1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] |
COc1cccc(N2CCC(C(=O)N3CCc4ccccc4C3)C2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2] |
O=C1c2cccc([N+](=O)[O-])c2C(=O)c2c1nc1ccc(Cl)cn21 | [O][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][Ring1][=C][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][#Branch2][Ring1][#Branch1] |
[NH3+]C1(c2cc(F)c(Br)cc2F)CC1 | [NH3+1][C][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][C][C][Ring1][N] |
CCOC1=CC(NC(=O)c2ccc(OC)cc2)C(OCC)=CC1=[N+]=[N-] | [C][C][O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][Ring2][O][C][C][=C][C][Ring2][Ring1][Ring2][=N+1][=N-1] |
Cc1cnccc1OC1CCN(C(=O)C2CSCN2C(=O)C2CCC2)CC1 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring2][Ring1][Ring1] |
Cc1ccc2nc(c3cc(Oc4ccc5c(c4)nc(Nc4ccc(F)cc4)n5C)ccn3)[nH]c2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring2][N][C][=C][C][Branch2][Ring1][S][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][=C][C][=C][C][=N][Ring2][Ring1][=Branch2][NH1][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C] |
COc1c(c2ccc(N3CC(C)N(C(=O)COC(C)=O)C(C)C3)nc2)cnc2c1cccc2c1ccc(C#N)cc1 | [C][O][C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][N][C][C][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O][C][Branch1][C][C][C][Ring1][#C][N][=C][Ring2][Ring1][Branch1][C][=N][C][=C][Ring2][Ring1][O][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] |
CN1C(=C([O-])c2ccc3c(c2)OCCO3)C(=O)c2ccccc2S1(=O)=O | [C][N][C][=Branch2][Ring1][Branch1][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1][=Branch1][C][=O][=O] |
CC(C)NNC(=O)c1ccc2[nH]cc([N+](=O)[O-])c2c1 | [C][C][Branch1][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][Branch2][=C][Ring1][N] |
COC(=O)C(C)N1C(=O)SC(=Cc2cc(Cl)c([O-])c(Br)c2)C1=O | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][S][C][=Branch2][Ring1][Ring1][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O-1][C][Branch1][C][Br][=C][Ring1][=Branch2][C][Ring1][S][=O] |
COc1ccc(c2nc(c3cc(C(=O)[O-])c(C)n3CC3CCCO3)cs2)cn1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][C][N][Ring1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][=C][S][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][#Branch2] |
COC(=O)c1ccc(CCc2cccc3c2C(Cc2cc(F)cc(F)c2)=CC3)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch2] |
Cc1ccc(c2nc(c3cc(C(=O)[O-])c(C)n3CC3CCCO3)cs2)cn1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][C][N][Ring1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][=C][S][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][#Branch2] |
CNC(=O)NC(=O)C[NH+](C)Cc1cn(c2ccccc2)nc1c1ccccc1 | [C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cccc(C(=O)NC2CCCCC2C)c1NC(=O)C(NC(=O)C1CC[NH+](CC(=O)Nc2cccc(C(=O)NCC(C)C)c2C)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][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][=N][C][C][C][Ring2][Ring1][Branch2][C][Branch1][C][C][C] |
CC(=O)Cc1ccccc1C(=O)OCC(COC(=O)c1ccccc1OC(C)=O)OC(=O)c1ccccc1OC(C)=O | [C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][=O] |
CCOC(=O)c1ccc(c2ccc3nc(N)nc(NN)c3c2)cc1OCC | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][Branch1][Ring1][N][N][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C][C] |
CCc1ccc(N2C(=O)C(Nc3ccccc3Cl)=C(SCc3ccco3)C2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][#Branch2][S][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N] |
COC1(C)CCCN(c2ccc3c(c2)NC(=O)C3=O)C1 | [C][O][C][Branch1][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=O][C][Ring2][Ring1][C] |
Cc1[nH]nc(S(=O)(=O)Nc2cccnc2)c1C[NH2+]C(C)C | [C][C][NH1][N][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][#C][C][NH2+1][C][Branch1][C][C][C] |
CC(=O)Nc1ccc(c2csc3nc(NC(=O)C=Cc4ccc(C(C)C)cc4)nn32)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][S][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][N][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] |
Cc1cccc(c2ccc(C=O)cc2)c1F | [C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][=C][Ring1][=C][F] |
CCc1c(C)nc(c2ccc(COC)cc2)nc1Cl | [C][C][C][=C][Branch1][C][C][N][=C][Branch1][=C][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2][N][=C][Ring1][S][Cl] |
CCCCOCCOc1ccc(c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4ncn(CCC)c4C)cc2)CCN3CC(C)C)cc1 | [C][C][C][C][O][C][C][O][C][=C][C][=C][Branch2][Branch1][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][C][C][N][=C][N][Branch1][Ring2][C][C][C][C][=Ring1][Branch2][C][C][=C][Ring2][Ring1][C][C][C][N][Ring2][Ring1][=N][C][C][Branch1][C][C][C][C][=C][Ring2][Ring2][#Branch2] |
[NH3+]CC1Cc2cccc(Cl)c2C1 | [NH3+1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#Branch2] |
CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1c1ccc(OCc2cccc(C)c2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Ring1][=N][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] |
CS(=O)(=O)N1CCCC(CCn2cnc(N)c3nc(Sc4cc5c(cc4Br)OCO5)nc2-3)C1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring2][Branch2][C][C][N][C][=N][C][Branch1][C][N][=C][N][=C][Branch2][Ring1][C][S][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2][N][=C][Ring2][Ring1][Branch1][Ring1][S][C][Ring2][Ring1][=N] |
COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2C)ccc1N | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][C][N] |
N#Cc1ccc(OCc2cc([N+](=O)[O-])ccc2Cl)c(F)c1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][C][Branch1][C][F][=C][Ring2][Ring1][Ring1] |
Cn1cc(C(=O)Nc2c(F)cccc2c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)n1 | [C][N][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][O] |
CC(O)C([NH3+])CNC(=O)c1ccccc1C(C)(C)C | [C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][Ring1][=C][C][Ring2][Ring1][Ring1][C][=C][C][Branch1][C][Br][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] |
Cc1cccc(C(=O)NCc2oc(C)nc2C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring1][P] |
COc1cnc(N)c(OC(F)(F)F)c1CBr | [C][O][C][=C][N][=C][Branch1][C][N][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][Br] |
CNc1ncccc1C[NH+]1CCCCC1c1ncc(C(=O)Nc2ccccc2OC)c(C)n1 | [C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][=N][Ring2][Ring1][C] |
CC1(C(N)=O)CCCCN1C1C[NH2+]C1 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][N][Ring1][=Branch2][C][C][NH2+1][C][Ring1][Ring2] |
CCCCN(C)C(=O)C(=Cc1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1ccc(C)cc1 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch2][Ring1][=N][=C][C][=C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
Cc1ccc(c2nnc(c3ccc(C(=O)OCC(=O)N4CCN(c5ccccn5)CC4)cc3)o2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][Ring2][C][=N][N][=C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch2][O][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Ring1] |
O=C([O-])c1c[nH]c(=O)cc1Nc1ccc(I)cc1F | [O][=C][Branch1][C][O-1][C][=C][NH1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F] |
O=C(NC1CC[NH+](Cc2ccccn2)CC1)c1cnn(c2ccccc2F)c1C(F)(F)F | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F] |
COc1c(C)c(OC(=O)Cc2ccccc2)c2ccccc2c1OC(=O)Cc1ccccc1 | [C][O][C][=C][Branch1][C][C][C][Branch1][#C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cn1ccn(c2ccc(CN=C=O)cc2)c1=O | [C][N][C][=C][N][Branch1][#C][C][=C][C][=C][Branch1][Branch1][C][N][=C][=O][C][=C][Ring1][#Branch2][C][Ring1][#C][=O] |
O=S(=O)(Nc1ccccc1O)NC1CCCC1 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][C][C][C][Ring1][Branch1] |
N#C[Se]c1c(c2cccc([N+](=O)[O-])c2)nc2ccccn12 | [N][#C][Se][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][=C][C][=C][C][=C][N][Ring2][Ring1][C][Ring1][=Branch1] |
COc1cccc(OC)c1OCc1sccc1Br | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][S][C][=C][C][=Ring1][Branch1][Br] |
CCC(=O)Nc1ccc(SCC(=O)NCCc2ccc(OC)c(OC)c2)nn1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][=N][Ring2][Ring1][#Branch1] |
O=C1Nc2cccc(F)c2C2(CC[NH2+]C2)O1 | [O][=C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][#Branch1][C][C][NH2+1][C][Ring1][Branch1][O][Ring1][#C] |
CC(CS(C)(=O)=O)NS(=O)(=O)c1ccc(F)cc1 | [C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)COc1cccc(C(F)(F)F)c1 | [C][N][Branch2][Ring1][C][C][C][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][#Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] |
O=C1CC(NC(=O)c2cc(C(F)(F)F)ccc2Oc2ccccc2OC(F)F)CCN1 | [O][=C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][C][N][Ring2][Ring1][=C] |
C#Cc1c2ccccc2n2[nH]cnc(=O)c12 | [C][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][NH1][C][=N][C][=Branch1][C][=O][C][=Ring1][=C][Ring1][#Branch1] |
O=C(NN=Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1O | [O][=C][Branch2][Ring1][O][N][N][=C][C][=C][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][O][C][C][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
C=CCN(C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)C(C)(C)C | [C][=C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][C][Branch1][C][C][Branch1][C][C][C] |
COCC(C)(C)CCCCc1cc(I)ccc1OC | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][O][C] |
CC(C)N1C(=O)c2ccc(C(=O)NC3CCN(C(=O)c4cccnc4)CC3)cc2C1=O | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=O] |
CC(O)(C[NH2+]Cc1coc(c2ccccc2)n1)c1ccccc1 | [C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][NH2+1][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1ccc(C(=O)NNC(=O)c2nn(c3ccccc3)c(C)cc2=O)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Ring1][=N][=O][C][Branch1][C][C][=C][Ring2][Ring1][O] |
NC(=S)c1c[nH+]c2ccccc2c1NC1CCSCC1 | [N][C][=Branch1][C][=S][C][=C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][S][C][C][Ring1][=Branch1] |
[NH3+]CC1CCC(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)O1 | [NH3+1][C][C][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][O][Ring2][Ring1][#Branch1] |
CCc1ccc(Cc2ccc(N(C)C(=O)OCc3ccccc3)cc2C2(O)OC(C(C)OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1 | [C][C][C][=C][C][=C][Branch2][Branch2][O][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][Branch1][C][O][O][C][Branch2][Ring1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][=Branch1][=Branch1] |
COc1ccc(OCCNC(=O)CCNC(=O)c2ccco2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] |
O=C(NN1CCOCC1)c1cnccc1CN1CC(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1=O | [O][=C][Branch1][#Branch2][N][N][C][C][O][C][C][Ring1][=Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][C][Ring2][Ring1][Ring1][=O] |
CCC(C)(O)c1occc1C(=O)[O-] | [C][C][C][Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1] |
CC(C)=CCCC1CCC(C=NNc2n[nH]c3c4cccc(C)c4nc-3n2)C(C)C1 | [C][C][Branch1][C][C][=C][C][C][C][C][C][C][Branch2][Ring1][#Branch2][C][=N][N][C][=N][NH1][C][=C][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][C][Ring1][#Branch2][=N][Ring1][=C][C][Branch1][C][C][C][Ring2][Ring1][Branch2] |
COc1ccc(Nc2ccnc(N3CCC(NC(=O)Nc4ccccc4)CC3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] |
CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N(Cc2ccccc2)Cc2ccco2)c1 | [C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] |
O=C(NCc1cnccn1)c1ccc(OC2CCSC2)nc1 | [O][=C][Branch1][O][N][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][S][C][Ring1][Branch1][N][=C][Ring1][N] |
CCOC(=O)C=Cc1nccnc1SCc1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][N][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1n2)c(C)c6C(=O)CC=5O)C(CCC(=O)[O-])C4C)c(C)c3C(C)C | [C][C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Branch1][Branch1][C][=C][N][=C][Branch2][Ring1][#C][C][C][=N][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=Ring1][=C][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][=Branch2][C][=C][Branch1][C][C][C][=Ring2][Ring1][P][C][Branch1][C][C][C] |
Cc1ccsc1C=CC(=O)N1CCC(CC(=O)[O-])C1 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2] |
CCCCc1ccc(C(=O)N(CCC)CCC(=O)Nc2nnc(c3ccc(OC)cc3)s2)cc1 | [C][C][C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][Ring1][=N][C][=C][Ring2][Ring1][=C] |
O=C(CC1Sc2ccccc2NC1=O)NNC(=O)C(=O)NC1CC1 | [O][=C][Branch1][P][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
COc1ccc(C([NH3+])CN(C)C(C)C2CC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][NH3+1][C][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][S][O][C] |
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2] |
O=C([O-])c1cc(F)ccc1n1cnnn1 | [O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1] |
C#CCCCCN1CC[NH2+]C(C2CCCCC2)C1 | [C][#C][C][C][C][C][N][C][C][NH2+1][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] |
COc1c(C)cccc1C(C)C([NH3+])C(=O)[O-] | [C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1] |
Cc1cn2nc(NCCc3ccccc3)sc2[nH+]1 | [C][C][=C][N][N][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][=C][=NH1+1][Ring1][P] |
CC1CCN(C(=O)NC(C)(C(=O)[O-])C(F)(F)F)CC1C | [C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C][C] |
COc1cc(NC(=O)C(N=NC(C)=C(Cl)C=C(C)c2ccc(N=NC(C(C)=O)C(=O)Nc3cc(OC)c(Cl)cc3OC)c(Cl)c2)C(C)=O)c(OC)cc1Cl | [C][O][C][=C][C][Branch2][=Branch1][=N][N][C][=Branch1][C][=O][C][Branch2][Branch1][#C][N][=N][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][P][N][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch2][O][C][C][Branch1][C][Cl][=C][Ring2][Ring1][O][C][Branch1][C][C][=O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Branch1][Ring1][Cl] |
CCCCSP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | [C][C][C][C][S][P][Branch1][C][O][=Branch1][C][=S][O][C][C][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][O][C][Ring1][=C][C][O] |
CCOC(=O)C=CC[NH2+]CCc1ccccc1OC | [C][C][O][C][=Branch1][C][=O][C][=C][C][NH2+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] |
Cc1c(Cl)cccc1NC(=O)c1cc(O)ccc1N | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N] |
Cc1sc2ncn(CC(=O)Nc3ccc(F)cc3)c(=O)c2c1S(=O)(=O)N1CC[NH+](C)CC1 | [C][C][S][C][N][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1] |
Clc1ccc(Cl)c(OCC[NH2+]Cc2ccccn2)c1 | [Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][O][C][C][NH2+1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] |
COc1ccc(C(CCCc2ccccc2)NN)cc1Br | [C][O][C][=C][C][=C][Branch1][P][C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][C][=C][Ring2][Ring1][C][Br] |
Cc1c(Cl)cnn1CC=CC(=O)[O-] | [C][C][=C][Branch1][C][Cl][C][=N][N][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][O-1] |
COc1ccc(C[NH2+]Cc2sccc2C)cc1C#N | [C][O][C][=C][C][=C][Branch1][N][C][NH2+1][C][C][S][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][#C][C][#N] |
CCCC(C)([NH3+])C(=O)NC1CC[NH+](Cc2ccc(C(F)(F)F)cc2)C1 | [C][C][C][C][Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring1][S] |
O=C(NCc1cc(c2ccc(C(F)(F)F)cc2O)ncn1)C1CCC[NH2+]1 | [O][=C][Branch2][Ring1][P][N][C][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][=N][C][=N][Ring1][P][C][C][C][C][NH2+1][Ring1][Branch1] |
CCCNC(=O)Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][S] |
CC(C)C(C)C(=O)Nc1ccnc(Cl)c1 | [C][C][Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
COCCCC(NC(=O)CCCCC[NH3+])C(=O)[O-] | [C][O][C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1] |
C[NH2+]C(C)(CCCSc1nnc2n1CCCCC2)C(=O)[O-] | [C][NH2+1][C][Branch1][C][C][Branch2][Ring1][Ring1][C][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O-1] |
O=C(Cc1ccccc1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1] |
c1ccc2cn(c3cnc4cc(c5ccc6cn[nH]c6c5)[nH]c4c3)cc2c1 | [C][C][=C][C][=C][N][Branch2][Ring1][=C][C][=C][N][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][NH1][C][Ring1][=C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch1][C][=Ring2][Ring1][O] |
CCS(=O)(=O)CCNCc1cn(Cc2ccccc2)nc1c1cccs1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] |