SMILES
stringlengths 3
3.54k
| SELFIES
stringlengths 4
9.29k
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|---|---|
Nc1ccc(CC2C[NH+](Cc3ccccc3)CC2C[NH3+])cc1 | [N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][NH3+1][C][=C][Ring2][Ring1][Branch1] |
Cc1ccc(C[NH+]2CC3CCCC([NH3+])C3C2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][C][C][NH1+1][C][C][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1][C][Ring1][#Branch2][C][=C][Ring1][P][C] |
CC([NH3+])CC(=O)N1CCC(C(=O)[O-])C1C | [C][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C] |
CCC1(NC(=O)[O-])CCN(c2cccnc2N)CC1 | [C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][Ring1][P] |
O=C(CN1C(=O)SC(=Cc2cccc(Br)c2)C1=O)Nc1cccc2ccccc12 | [O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][S][C][=Branch1][=N][=C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
CCc1ccc(OCCCCn2c(CCCCCNC(=O)C(CC)CC)nc3ccccc32)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][Branch2][O][C][C][C][C][N][C][Branch2][Ring1][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][P] |
CC1=CCC(=O)C2OC(C)(C)OC2CC=Cc2cc(N(CC3CCN(C(=O)OC(C)(C)C)CC3)C(=O)OC(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)OC1C | [C][C][=C][C][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][N][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring2][Ring2][C][=Branch1][C][=O][O][C][Ring2][Branch1][#Branch1][C] |
O=C(CCCC(=O)c1ccccc1)Nc1ncc(CN2C(=O)c3ccccc3C2=O)s1 | [O][=C][Branch1][S][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][Ring1][P] |
CN(C)C(=O)CCCNc1cccc(Cl)c1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
COc1ccc(C2=NCCN3CCNC3(C(F)(F)C(F)F)C2)c(O)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][C][N][C][C][N][C][Ring1][Branch1][Branch1][=N][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][Ring1][S][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1] |
O=C([O-])c1sc(=O)n(CCCO)c1c1cccs1 | [O][=C][Branch1][C][O-1][C][S][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][=Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] |
C=CCCNc1ccc(OCC)nc1 | [C][=C][C][C][N][C][=C][C][=C][Branch1][Ring2][O][C][C][N][=C][Ring1][=Branch2] |
CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c3ccccc3c2O)c(C(C)(C)CC)c1 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Branch1][#Branch1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][O][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring2][O] |
N#Cc1ccc(N2CCC(NC(=O)Nc3cccc(OCc4ccccn4)c3)CC2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] |
CC1(O)CCCN(C(=O)c2ccncc2N)CC1 | [C][C][Branch1][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][Ring1][P] |
O=C(CCCc1ccccc1)OC1C[NH2+]C(C(=O)[O-])C1 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2] |
COc1c(Br)cc(Cl)cc1S(=O)(=O)Oc1ccc(C)cc1[N+](=O)[O-] | [C][O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1] |
CCN[P+]1([O-])OC(C)=C(CCCCl)C(=O)N1c1ccccc1OC | [C][C][N][P+1][Branch1][C][O-1][O][C][Branch1][C][C][=C][Branch1][Branch1][C][C][C][Cl][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] |
CC(C(=O)N1CCN2C(=O)CCC2C1)[NH+]1CCSCC1 | [C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][NH1+1][C][C][S][C][C][Ring1][=Branch1] |
CCCC1OC2(C)CCC1C(C)C2 | [C][C][C][C][O][C][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C][Ring1][Branch2] |
Cc1cc(F)c(F)c(Oc2ccnc(Cl)n2)c1F | [C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][=N][O][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][=C][Ring1][S][F] |
CCC1(OC(=O)C2C(C)(C)C2(C)C)C=CC(=O)C1 | [C][C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][C][Ring1][S] |
Cc1sc2nc(C[NH+]3CCN(c4ncnc5scc(c6ccccc6)c45)CC3)[nH]c(=O)c2c1C | [C][C][S][C][N][=C][Branch2][Ring2][Branch1][C][NH1+1][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O][C][C][Ring2][Ring1][Branch1][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][=N][C][=Ring2][Ring1][S][C] |
COC(=O)c1ccc(C[NH+](C)Cc2nnc(SCc3ccccn3)n2CC2CCCO2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][NH1+1][Branch1][C][C][C][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][=N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=N] |
O=C(Nc1cc(n2cccc2)ccc1F)C1CC(=O)N(C2CCCC2)C1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][C][=C][Ring1][O][F][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] |
CC(C)C1(O)CN(S(=O)(=O)N2CCCC2)C1 | [C][C][Branch1][C][C][C][Branch1][C][O][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N] |
Cc1cc(C(=O)c2ccc(Cl)cc2F)ccn1 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=C][C][=N][Ring1][S] |
CN(Cc1cccc(F)c1)C(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C][C][Ring1][#Branch2] |
CCNC(=[NH+]CC1CCN(S(C)(=O)=O)CC1)N(C)CCOc1ccc(F)cc1 | [C][C][N][C][=Branch2][Ring1][Branch1][=NH1+1][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
COc1ccc(NC2CCCc3occc32)c(OC)c1 | [C][O][C][=C][C][=C][Branch1][#C][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] |
COCC(Br)CNC(=O)c1csc(I)c1 | [C][O][C][C][Branch1][C][Br][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][I][=C][Ring1][=Branch1] |
CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)NC1CCCCC1 | [C][C][Branch1][C][C][N][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][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][C][C][C][C][Ring1][=Branch1] |
COc1cccc2c1nc(CCl)n2C(C)c1ccccn1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][C][Cl][N][Ring1][#Branch1][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
OCCc1cc(Br)ccc1OCc1ccns1 | [O][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=N][S][Ring1][Branch1] |
CC(C)CCOCC[NH2+]C1CC(C)(C)CC1C | [C][C][Branch1][C][C][C][C][O][C][C][NH2+1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C] |
CCNC(NCC1Cc2ccccc2O1)=[NH+]CC(O)c1cc(OC)ccc1OC | [C][C][N][C][Branch1][S][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=NH1+1][C][C][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C] |
CC(C)(C)OC(=O)C1CC1C(=O)c1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCCCCCCC(CCCCCCCC)c1cc(C)ccc1S(=O)(=O)[O-] | [C][C][C][C][C][C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1] |
CC(C)CC(=O)N1CCCC(Oc2ccc(C(=O)[O-])cc2)C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][S] |
CCc1ccc(C[NH+]2CC(=O)NC(=O)C2)s1 | [C][C][C][=C][C][=C][Branch1][S][C][NH1+1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][S][Ring1][=C] |
CC(C)(C)c1ccc(N2CC[NH+](CCC(=O)N3CCCC(Nc4cncc(C(F)(F)F)c4)C3)CC2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][P][N][C][C][NH1+1][Branch2][Ring2][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][N][C][=C][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][P][C][C][Ring2][Ring1][O][C][=C][Ring2][Ring1][P] |
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(C)NC(=O)C([NH3+])Cc1cnc[nH]1)C(=O)[O-] | [C][C][C][Branch1][C][C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O-1] |
C=COCCC[NH2+]C1CCC(CC)CC1 | [C][=C][O][C][C][C][NH2+1][C][C][C][C][Branch1][Ring1][C][C][C][C][Ring1][Branch2] |
Fc1cccc(OCc2csc3ccccc23)c1 | [F][C][=C][C][=C][C][Branch1][S][O][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][P] |
CCOC(=O)C1OC(=O)c2ccccc2N1c1ccccc1C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
Cc1nc(OC(N)=O)sc1C=O | [C][C][N][=C][Branch1][#Branch1][O][C][Branch1][C][N][=O][S][C][=Ring1][=Branch2][C][=O] |
[NH3+]CC1(c2cccc(C3CCC[NH2+]C3)c2)CCC1 | [NH3+1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][NH2+1][C][Ring1][=Branch1][=C][Ring1][N][C][C][C][Ring1][S] |
CC[NH2+]C(C)C(O)c1ccc2c(c1)NC(=O)CS2 | [C][C][NH2+1][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2] |
CC(C)COCC(C)[NH2+]Cc1cnc[nH]1 | [C][C][Branch1][C][C][C][O][C][C][Branch1][C][C][NH2+1][C][C][=C][N][=C][NH1][Ring1][Branch1] |
CNc1ccccc1S(=O)(=O)NCCc1ncn[nH]1 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][C][=N][NH1][Ring1][Branch1] |
[NH3+]C(O)CCC1CCCc2ccccc21 | [NH3+1][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
CCN(CC)c1ccc(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] |
C=CC[NH+](CC(=O)[O-])Cc1ncccc1C | [C][=C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C] |
CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4Cl)cc3)c(=O)n2C1c1ccc(OCC(=O)OC)c(OCC)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][S][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][#C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O][C][=C][C][=C][Branch1][=Branch2][O][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring2][O][C][C][=C][Ring1][#C] |
CCCNC(=O)c1cccc(NC(=O)C[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(Cl)c(C(=O)NC)c3)CC2)c1C | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][O][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring2][C][C] |
CCC(C)NC(=O)c1ccccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2Cl)CC1 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl][C][C][Ring2][Ring1][#Branch2] |
CCCCN(C)C(=O)c1cc(Nc2cc(Cl)ccc2Cl)ccn1 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=N][Ring1][#C] |
CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1ccc2c3ccccc3n(C)c2c1 | [C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][#Branch2][=C][Ring1][=C] |
CC(C)(O)C[NH+]1CCN(c2ccc(CO)cc2)CC1 | [C][C][Branch1][C][C][Branch1][C][O][C][NH1+1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][C][Ring1][=C] |
Cc1ccccc1Nc1cncc(C(=O)Nc2ccccc2Cl)c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][S] |
Cc1ccccc1c1nnc(SCCCOc2ccccc2)n1C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=C][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C] |
CCC[NH2+]CCC(C)(C)Nc1ccc(NC)c2c1C(=O)c1ccccc1C2=O | [C][C][C][NH2+1][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][Ring1][N][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] |
N#CC(=NOCc1ccccc1)S(=O)(=O)c1ccccc1 | [N][#C][C][=Branch1][N][=N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[NH+](CC)CCN1C(=O)NC(=O)C1(C)c1ccccc1 | [C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(NC(=O)C(C)(C)C(C)(C)[NH3+])c1nn[n-]n1 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][NH3+1][C][N][=N][N-1][N][=Ring1][Branch1] |
CC1CCC23C=CC(=O)C2(C)CCC13 | [C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][C][C][C][C][C][Ring1][=N][Ring1][#Branch2] |
CC(C)(C)C1(O)CCN(C(=O)Nc2cccc(Cl)c2F)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][C] |
CC(=O)C1(c2ccccc2)CCN(C(=O)C2Oc3ccccc3O2)CC1 | [C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1] |
CC(Cc1ccco1)NOCC(F)(F)F | [C][C][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][O][C][C][Branch1][C][F][Branch1][C][F][F] |
CC#CC1(O)CCC2C3CCC4=CC(=O)CCC45C=CCC(CC21C)C35 | [C][C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][=C][C][C][Branch1][=Branch2][C][C][Ring1][P][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][C][Ring1][=Branch2] |
CCC[NH2+]C1CCC(C)(c2cncc3ccccc23)C1 | [C][C][C][NH2+1][C][C][C][C][Branch1][C][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S] |
COc1ccc(OC)c(c2nn(c3ccccc3)cc2C=C(C#N)C(=O)NC2CC2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=N] |
CCOc1cc(C)c(C(=O)N2CCC(=O)c3ccccc32)cc1C | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][C] |
O=C(CSc1nnc(NCc2ccco2)s1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
CCCOCCC[NH2+]Cc1ccc(CC(=O)OC)s1 | [C][C][C][O][C][C][C][NH2+1][C][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][S][Ring1][#Branch2] |
CCCn1nc(C(=O)OCC(=O)Nc2cccc(OC)c2)c2ccccc2c1=O | [C][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O] |
CCC(=CC=C1Nc2ccccc2S1)c1cc[n+](CC)c2ccccc12 | [C][C][C][=Branch1][S][=C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=N+1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] |
CC(Cc1ccccn1)N(C)C(=O)c1cc2sccc2[nH]1 | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2] |
NS(=O)(=O)c1cn(CCCC(F)(F)F)c(=O)[nH]c1=O | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][N][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][NH1][C][Ring1][=C][=O] |
CN(C)NS(=O)(=O)c1cccnc1C(N)=S | [C][N][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=S] |
Cc1cccn2nc(CC3CN(C)CC[NH2+]3)nc12 | [C][C][=C][C][=C][N][N][=C][Branch1][=N][C][C][C][N][Branch1][C][C][C][C][NH2+1][Ring1][#Branch1][N][=C][Ring1][P][Ring1][=N] |
BCC(=O)N(CCNC(=O)CN(CCCC(=O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CC)C(=O)CC)CC(=O)NCCN(CC(=O)[O-])C(=O)CC | [B][C][C][=Branch1][C][=O][N][Branch2][Branch1][P][C][C][N][C][=Branch1][C][=O][C][N][Branch2][Ring2][#C][C][C][C][C][=Branch1][C][=O][C][N][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][C] |
COC(=O)C1=C(CSc2nnc(c3ccc(F)cc3)n2C)N(C2CC2)C(=O)NC1c1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][Ring2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CS(=O)(=O)N(CCC(=O)NCC1CCCO1)c1ccccc1F | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
[NH3+]CCC(c1c(Cl)cccc1Cl)[NH+]1CCN(c2ccccc2)CC1 | [NH3+1][C][C][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] |
CC(=NNC(=O)c1cccc(C)c1)c1ccc2c3c(cccc13)CC2 | [C][C][=Branch2][Ring1][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2] |
CC(=O)Oc1ccc(O)c2cccc(OCc3ccccc3)c12 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][Ring1][=C] |
O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCC2CCCO2)s1 | [O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][S][Ring1][#C] |
COc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(c3ccccc3)cc2)CC1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][Branch1] |
COC(=O)c1ccc(c2nc(CS(=O)(=O)c3cc(C)cc(C)c3)c(C)o2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][C][Branch2][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Branch1][C][C][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] |
Cc1ccc(S(=O)(=O)CC(=O)CCCCCCCCCC2OCCO2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][O][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2] |
CC(C)C(C(=O)NCCC(C)(C)C(=O)[O-])N1CCCS1(=O)=O | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] |
CC1(CO)CC2(CCN(C(=O)c3cnco3)CC2)CN1S(C)(=O)=O | [C][C][Branch1][Ring1][C][O][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][N][Ring2][Ring1][Ring1][S][Branch1][C][C][=Branch1][C][=O][=O] |
COC(CNC(=O)CC1CCC(C(C)(C)C)CC1)C(=O)[O-] | [C][O][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][O-1] |
CCOC(=O)Cc1sc(c2cnc(SC)nc2)nc1c1ccc(Cl)s1 | [C][C][O][C][=Branch1][C][=O][C][C][S][C][Branch1][=N][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][=N][C][=Ring1][=N][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
CC1CCCC(n2c(N)nc3ccc(F)c(F)c32)C1 | [C][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N][C][Ring2][Ring1][C] |
CCOC(=O)C=CC(Cc1ccccc1)C(O)C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=Branch1][C][=O][O][C][C] |
COc1cccc(C(=O)N2CCC(Oc3ccc(F)cc3F)CC2)c1OC(F)F | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1][O][C][Branch1][C][F][F] |
CCCCCC(C)NC(=O)C1(COC)CC[NH2+]CC1 | [C][C][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][O][C][C][C][NH2+1][C][C][Ring1][=Branch2] |
CC(C)(C)c1ncnn1CCO | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=N][N][Ring1][Branch1][C][C][O] |