SMILES
stringlengths 3
3.54k
| SELFIES
stringlengths 4
9.29k
|
|---|---|
Fc1ccc(C(F)F)cc1OC(F)F | [F][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][=Branch2][O][C][Branch1][C][F][F] |
COC(=O)C(N=O)c1cccc2ccccc12 | [C][O][C][=Branch1][C][=O][C][Branch1][Ring1][N][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
CC(Oc1ccc(F)c(Br)c1)c1nc(CCl)cs1 | [C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][=N][C][Branch1][Ring1][C][Cl][=C][S][Ring1][#Branch1] |
Cc1c(I)cc([N+](=O)[O-])cc1C(=O)Nc1cc(F)ccc1O | [C][C][=C][Branch1][C][I][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O] |
CC(C)C[NH+]1CCOC(CNC(=O)N2CCCC3C(=O)NCC32)C1 | [C][C][Branch1][C][C][C][NH1+1][C][C][O][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][N][C][C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
[N-]=[N+]=NC(=O)c1cnc(C=S)c(Cl)c1 | [N-1][=N+1][=N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][C][=S][C][Branch1][C][Cl][=C][Ring1][=Branch2] |
COC(=O)CCc1cnc(N2CCCC2COCC(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)s1 | [C][O][C][=Branch1][C][=O][C][C][C][=C][N][=C][Branch2][Branch1][Branch1][N][C][C][C][C][Ring1][Branch1][C][O][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][F][S][Ring2][Ring2][Branch1] |
COCCn1c(N)[nH+]cc1c1ccc(Br)cc1 | [C][O][C][C][N][C][Branch1][C][N][=NH1+1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
COc1cc(CC(C)(C)[NH3+])cc(C#N)c1OC | [C][O][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][NH3+1][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=N][O][C] |
CS(=O)(=O)c1ccc(n2nnnc2CSc2ccccn2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][N][=N][N][=C][Ring1][Branch1][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] |
CCOC(=O)C(Cc1cccc(OCC2CO2)c1)OC(C)C | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][=C][Ring1][O][O][C][Branch1][C][C][C] |
O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CCCC(c2nc3ccccc3[nH]2)C1 | [O][=C][Branch2][Ring1][N][C][C][S][C][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C][Ring1][=Branch2][N][C][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] |
CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(=O)[O-])CC1 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Ring2][Ring1][C][Branch2][Ring1][Ring1][O][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O-1][C][C][Ring1][P] |
BrC1CCCC(C2CN3CCCCC3[NH2+]2)C1 | [Br][C][C][C][C][C][Branch1][=C][C][C][N][C][C][C][C][C][Ring1][=Branch1][NH2+1][Ring1][=Branch2][C][Ring1][#C] |
CC1CCN(c2ccccc2F)C(CCO)C(=O)N1 | [C][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][Ring2][Ring1][C] |
CCCCOc1c(C(N)=S)nc2c(N3CCN(C)C3=O)cc(N3CCOCC3)cn2c1=O | [C][C][C][C][O][C][=C][Branch1][=Branch1][C][Branch1][C][N][=S][N][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch2][=O] |
O=c1[nH]c(C=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)nc([O-])c1[N+](=O)[O-] | [O][=C][NH1][C][Branch2][Ring1][S][C][=C][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][=N][C][Branch1][C][O-1][=C][Ring2][Ring1][O][N+1][=Branch1][C][=O][O-1] |
C#CCOc1ccc(C(C)[NH2+]CC2(O)CCSC2)cc1 | [C][#C][C][O][C][=C][C][=C][Branch1][P][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][C][S][C][Ring1][=Branch1][C][=C][Ring1][S] |
COc1ccc(N)cc1NC(=O)CCOC(C)CC(C)C | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C] |
CN1CC[NH+](Cc2ccc3c(c2)c(=O)n(C2CCC([NH3+])CC2)c2nc(NCC4CC4)ncc32)CC1 | [C][N][C][C][NH1+1][Branch2][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][N][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][=N][C][=C][Ring2][Ring1][Branch2][Ring1][O][C][C][Ring2][Ring2][C] |
COCC[NH2+]CC(=O)N1Cc2[nH]cnc2CC1C(=O)[O-] | [C][O][C][C][NH2+1][C][C][=Branch1][C][=O][N][C][C][NH1][C][=N][C][=Ring1][Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][O-1] |
Cc1ccc(CN2CCN(Cc3ccncc3)C3CS(=O)(=O)CC32)o1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#Branch1][Ring2][Ring1][C][O][Ring2][Ring1][Branch2] |
CC(C#N)Sc1nnnn1CC[NH3+] | [C][C][Branch1][Ring1][C][#N][S][C][=N][N][=N][N][Ring1][Branch1][C][C][NH3+1] |
O=Cc1ccc(n2ncc3c2CC[NH2+]C3)cc1 | [O][=C][C][=C][C][=C][Branch1][=C][N][N][=C][C][=C][Ring1][Branch1][C][C][NH2+1][C][Ring1][=Branch1][C][=C][Ring1][#C] |
COc1ccc(C=C2SC(=S)N(c3cc(C(=O)[O-])ccc3C)C2=O)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][S][C][=Branch1][C][=S][N][Branch1][P][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][C][Ring1][S][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2] |
C=CCn1nc(C(=O)N2CCCCC2)c2c1CCC([NH+]1CCCCCC1)C2 | [C][=C][C][N][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C][Branch1][#Branch2][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=N] |
CC(C)c1ccc(C(C)C)c(c2ccc(C(C)C)c(C(C)C)c2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][N][=C][Ring2][Ring1][Branch1] |
CCc1cccc2c(C=C3SC(=O)N(Cc4ccc(F)cc4)C3=O)cn(Cc3ccc(Cl)cc3Cl)c12 | [C][C][C][=C][C][=C][C][C][Branch2][Ring1][O][C][=C][S][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring2][C][=Ring2][Ring1][=C] |
Cc1ccc(NC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Ring1][=N][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][P] |
Cc1ccc2c(C[NH+](C)C)coc2c1 | [C][C][=C][C][=C][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][=C][O][C][Ring1][=Branch2][=C][Ring1][=N] |
CCOC(=O)c1cccc(C(=O)c2c(CC)c(Br)c3n2CCC3(C(=O)[O-])C(=O)[O-])c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][Branch1][Ring1][C][C][C][Branch1][C][Br][=C][N][Ring1][Branch2][C][C][C][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2] |
O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4ccccc4F)s3)C2)nn1 | [O][=C][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][S][C][Ring2][Ring1][Branch1][N][=N][Ring2][Ring1][O] |
CCn1cc(NCc2ccc(OC)cc2)cn1 | [C][C][N][C][=C][Branch1][#C][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][Ring1][#C] |
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1c(Cl)cccc1C(F)(F)F | [O][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
O=S(=O)(c1cccs1)N1CC[NH+](C(c2ccccc2)c2ccc(Br)cc2)CC1 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][NH1+1][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] |
CC([NH3+])C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)[O-] | [C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1] |
Cc1ccccc1c1noc(CC2CCCN(C(=O)c3cc(=O)[nH]c4ccccc34)C2)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring2][Ring1][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=Branch2] |
CCOc1ccc(OCCC(=O)OCC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][C][O][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][O] |
CCOc1ccc(Nc2cnc(C(=O)Nc3ccc(C)cc3)cn2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1] |
CCCc1nc(N)c(C)c(NCc2csc(=O)[nH]2)n1 | [C][C][C][C][=N][C][Branch1][C][N][=C][Branch1][C][C][C][Branch1][=N][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=N][Ring1][S] |
CCCc1c(C(=O)Nc2c(CC)cccc2CC)c(OCC(C)C)c(C)c(C)[n+]1[O-] | [C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][C][C][=C][C][=C][Ring1][Branch2][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][C][C][=N+1][Ring2][Ring1][#Branch2][O-1] |
CCn1cc(CNC(=O)CCn2ncc3ccccc32)c(C)n1 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] |
CCC(=O)Cc1nc(C2CCC(C(C)C)CC2)no1 | [C][C][C][=Branch1][C][=O][C][C][=N][C][Branch1][S][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][=N][O][Ring1][=C] |
COc1cc(NS(=O)(=O)c2ccc(Br)c(C)c2)c(OC)cc1Cl | [C][O][C][=C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Ring2][Cl] |
CCC1=[N+]2CC3C([N+]([O-])=NC4=CC5C[N+]6=CC5C(C4)O6)=CCC(O2)C13 | [C][C][C][=N+1][C][C][C][Branch2][Ring1][Branch2][N+1][Branch1][C][O-1][=N][C][=C][C][C][N+1][=C][C][Ring1][Branch1][C][Branch1][Ring2][C][Ring1][=Branch2][O][Ring1][=Branch1][=C][C][C][Branch1][Branch1][O][Ring2][Ring1][Branch1][C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] |
Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][C][Branch1][C][F][=C][Ring1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][O][C][Ring2][Ring1][#Branch2][=O][N][=C][Ring2][Ring1][P][N][=Ring2][Ring2][=Branch1] |
Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)CCNC(=O)C3CC[NH+](C(C)C(=O)Nc4ccc(Cl)c(C(=O)NCC(C)C)c4)CC3)c2)cc1F | [C][C][=C][C][=C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring2][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][Branch2][C][=C][Ring2][Ring2][P][F] |
CCOOP(=O)(OOCC)c1ccccc1 | [C][C][O][O][P][=Branch1][C][=O][Branch1][Branch1][O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OC | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][=C][C][=C][Ring2][Ring1][Ring2][O][C] |
CCN1C(=O)c2ccccc2C(C)C1C | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][Ring1][N][C] |
CC1(C)c2ccccc2Sc2c1ccc1c2-c2ccc(N(c3ccc(c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccc5c(c3-4)Sc3ccccc3S5)cc2C1(C)C | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][O][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Branch1][S][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring2][#Branch2][C][Ring2][Ring2][=N][Branch1][C][C][C] |
CC1CCN(c2ccc(C(C)[NH3+])c(Cl)c2)C(C)C1 | [C][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][NH3+1][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][Branch1][C][C][C][Ring1][P] |
O=C(NC(c1ccccc1)C1CC1)c1ccc(n2ccnc2)nc1 | [O][=C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] |
CC(C)(Oc1ccccc1)C(=O)Nc1nccs1 | [C][C][Branch1][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] |
COc1ccc(C(=O)N(C)CCCNc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] |
CC(C)Oc1ccc2nc(NCC[NH3+])sc2c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][N][=C][Branch1][Branch1][N][C][C][NH3+1][S][C][Ring1][=Branch2][=C][Ring1][=N] |
NC(=S)c1cc2ccccc2nc1Oc1ccc(Br)cc1 | [N][C][=Branch1][C][=S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
c1ccc2cc(c3c4ccccc4c(c4ccc5ccccc5c4)c4cc(c5ccc6oc7ccccc7c6n5)ccc43)ccc2c1 | [C][=C][C][=C][C][=C][Branch2][Branch1][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring2][Branch1][C][=C][C][Ring2][Ring2][O][=C][Ring2][Ring2][#C] |
COc1cc(C(CC2=CCCC2)NC(=O)C(F)(F)F)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][C][=C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C] |
O=C([O-])Cn1cc(C(=O)Nc2ccc(F)c(Br)c2)nn1 | [O][=C][Branch1][C][O-1][C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][N][=N][Ring1][S] |
OCc1c(Cc2ccc(F)cc2)[nH]nc1c1ccncc1 | [O][C][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][N][=C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] |
FC(F)(F)c1cccc(OCc2sccc2Br)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch1][O][O][C][C][S][C][=C][C][=Ring1][Branch1][Br][=C][Ring1][=C] |
C[NH+]1CCCC1CCOc1nc(Cl)ncc1N | [C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][O][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][N] |
COc1cc(Cl)ccc1C(=O)Nc1ccc(Sc2nncn2C)c(Cl)c1 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][Cl][=C][Ring1][=C] |
Cc1cc(C=C2NC(=O)N(c3ccccc3)C2=O)c(C)n1c1ccc(Cl)cc1Cl | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] |
C=Cc1ccc(O)cc1OCc1cccnc1c1ccnn1C(C)C | [C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C] |
CCOc1ccccc1N1CC(C)[NH2+]CCC1C | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][C][NH2+1][C][C][C][Ring1][Branch2][C] |
CC1(C)CC(=O)N(C2(C(N)=S)CCCCCCC2)C(=O)C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][Branch1][=Branch1][C][Branch1][C][N][=S][C][C][C][C][C][C][C][Ring1][O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2] |
CCC1CN(C(=O)c2c(C)nsc2NC2CC2)CC1O | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][S][C][=Ring1][=Branch1][N][C][C][C][Ring1][Ring1][C][C][Ring1][P][O] |
CNC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N(Cc1cccc(Cl)c1)CC2 | [C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch2][Ring1][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2] |
CNS(=O)(=O)c1cc(C(=O)N2CCC(C(=O)c3ccc(C)cc3)CC2)ccc1OC | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][C][=C][Ring2][Ring1][#Branch1][O][C] |
CCCCCCOC(=O)c1ccc(C(=O)[O-])cc1C(=O)OCCCCCC | [C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][C] |
CCC(CC)(Pc1ccc(C)cc1CO)c1cc(OC)ccc1OCOC | [C][C][C][Branch1][Ring1][C][C][Branch1][#C][P][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][O][C] |
CCNC(=O)CN(CC)C(=O)CSc1ncnc2sc3c(c12)CCC3 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1] |
O=C(Nc1ccn(C2CC(O)C(COCc3ccccc3)O2)c(=O)n1)c1ccccc1 | [O][=C][Branch2][Ring2][Branch2][N][C][C][=C][N][Branch2][Ring1][Branch2][C][C][C][Branch1][C][O][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][C][=Branch1][C][=O][N][=Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC1(C)SC(c2nc3cc(Cl)c([O-])c(Cl)c3s2)=NC1C(=O)NCC(=O)ON1C(=O)CCC1=O | [C][C][Branch1][C][C][S][C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O-1][C][Branch1][C][Cl][=C][Ring1][=Branch2][S][Ring1][N][=N][C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O] |
Cc1c(Cl)cccc1NC(=O)C(C)NC(=O)C1CC[NH+](C(C)C(=O)Nc2cc(C(=O)N3CCCC(C)C3)ccc2Cl)CC1 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][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][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][#C][Cl][C][C][Ring2][Ring1][O] |
COC(=O)c1ccc(NC(=O)c2cnc(Nc3ccccc3F)nc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] |
CC(C)([NH3+])CC[NH+]1CCCC2CCCC21 | [C][C][Branch1][C][C][Branch1][C][NH3+1][C][C][NH1+1][C][C][C][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2] |
C[NH2+]CCCc1cn(c2cccc(F)c2)nn1 | [C][NH2+1][C][C][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=N][Ring1][N] |
CC(CNC(=O)C1CCCC([NH3+])C1)c1nccs1 | [C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1][C][=N][C][=C][S][Ring1][Branch1] |
CCCOC(=O)OC1CCCS1(OS(=O)(=O)C(F)(F)F)c1cccc2ccccc12 | [C][C][C][O][C][=Branch1][C][=O][O][C][C][C][C][S][Ring1][Branch1][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
Cc1cccc2c1N1CC[NH+](Cn3c(=O)[nH]c4c(sc5ccncc54)c3=O)CC1CO2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][NH1][C][=C][Branch1][N][S][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][=O][C][C][Ring2][Ring1][=Branch1][C][O][Ring2][Ring1][#Branch2] |
CC(C)C(Br)C(=O)NCC1CC[NH+](C(C)C)C1 | [C][C][Branch1][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][N][C][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2] |
Cn1cc(c2cccc(C3=[NH+]CC(c4cnn(CC[NH+]5CCCC5)c4)=CN3)c2)cn1 | [C][N][C][=C][Branch2][Ring2][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=NH1+1][C][C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=Ring1][N][=C][N][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][C][=N][Ring2][Ring1][=N] |
Cc1cc(Br)cc(NC(=O)Cc2ccc3[nH]c(=O)c(C)cc3c2)c1 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][Ring1][Branch2][=C][Ring1][N][=C][Ring2][Ring1][#Branch1] |
CC(=O)C(=O)c1cccc(Cl)c1 | [C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
Cc1ccc2cc(c3ccc4c5c(cccc53)-c3c-4c(c4ccccc4)c4ccccc4c3c3ccccc3)ccc2n1 | [C][C][=C][C][=C][C][=C][Branch2][Branch1][Ring1][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][=Branch2][=C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][S][C][C][=C][C][=C][C][=Ring1][=Branch1][C][=C][C][Ring2][Ring2][=Branch1][=N][Ring2][Ring2][#Branch2] |
CC1(C[NH3+])CCCOc2ccc(Cl)cc21 | [C][C][Branch1][Ring1][C][NH3+1][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=C] |
CC(=O)C(Cc1ccccc1)NC(=O)CSc1nc(C)nc2ccccc12 | [C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] |
C=C(C=Cc1ccc2ccc(c3cccc(CO)n3)nc2c1N)c1cccc(CO)n1 | [C][=C][Branch2][Ring1][P][C][=C][C][=C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2][=N][C][Ring1][=C][=C][Ring2][Ring1][C][N][C][=C][C][=C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2] |
CCn1cc(CC(C)=O)c2cccc(OC)c21 | [C][C][N][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][Ring1][#C] |
CCC[NH2+]CCC(C)n1nc(C)c(Cl)c1C | [C][C][C][NH2+1][C][C][C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C] |
Cc1cccc(C(=O)N2C3CCC2C(Nc2ccc(C(F)(F)F)cn2)C3)c1c1ncccn1 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][Ring1][P][=C][Ring2][Ring1][#Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1] |
COc1cccc2c1C(Nc1ccc3cc(NS(=O)(=O)N4CC5CC4CO5)ccc3n1)CC2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring2][#Branch1][N][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][Ring1][Branch1][C][=C][C][Ring1][P][=N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O] |
CC(C)CC(NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CCC[NH+]=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O | [C][C][Branch1][C][C][C][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O] |
O=C(NCCCl)Nc1ccnc(Cl)c1 | [O][=C][Branch1][Branch1][N][C][C][Cl][N][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
N#Cc1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cccs1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1] |
CCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)c3ccccc3)c2)c1 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][=C][Ring2][Ring1][=N] |
CC(C)(C)OC(=O)[N-]C(=O)OCc1ccc(C(N)=[NH+]OCc2ccc(F)cc2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N-1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][N][=NH1+1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] |