SMILES
stringlengths 3
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stringlengths 4
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|---|---|
Cc1occc1SCc1nnc(c2ccc([N+](=O)[O-])cc2)o1 | [C][C][O][C][=C][C][=Ring1][Branch1][S][C][C][=N][N][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C] |
COC(=O)c1cc2c3ccccc3nc-2c(c2ccc3cc(F)ccc3n2)[nH]1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][Ring1][=Branch2][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring1][O][NH1][Ring2][Ring1][Branch2] |
CNC1(C#N)CCC(c2ccccc2)CC1 | [C][N][C][Branch1][Ring1][C][#N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
C[NH2+]CC1CCC1C(CCCC(C)C(C)C=O)C1OCC(N2CC(F)(F)C2)CO1 | [C][NH2+1][C][C][C][C][C][Ring1][Ring2][C][Branch1][=C][C][C][C][C][Branch1][C][C][C][Branch1][C][C][C][=O][C][O][C][C][Branch1][=N][N][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][O][Ring1][N] |
O=C([O-])CC1CN(CCCO)c2ccccc21 | [O][=C][Branch1][C][O-1][C][C][C][N][Branch1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] |
Cc1cc(C)nc(SCC(=O)OC(C)C(=O)Nc2ccc(Cl)cc2F)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][=Branch2] |
[NH3+]CCOCc1nc(c2ccc(Br)cn2)no1 | [NH3+1][C][C][O][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=N][O][Ring1][N] |
COC1C=CC=C(C)C(=O)NC2=C(O)C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)c1nc3c(nc1=C2)C=CC(Cl)C=3 | [C][O][C][C][=C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][C][=C][Branch1][C][C][C][Ring2][Ring1][N][O][C][Branch1][C][N][=O][C][=N][C][C][=Branch1][=Branch2][=N][C][Ring1][=Branch1][=C][Ring2][Ring1][=C][C][=C][C][Branch1][C][Cl][C][=Ring1][#Branch2] |
CCCCC(CC)CNC(NC(C)COC)=[NH+]C | [C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][Branch1][=Branch2][N][C][Branch1][C][C][C][O][C][=NH1+1][C] |
COc1ccccc1N1CC[NH+](C2CCCC2C[NH3+])CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][Ring1][Branch1][C][NH3+1][C][C][Ring1][=N] |
C=C(C)C(=O)ONC1C(O)CCC1CCCC(C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][N][C][C][Branch1][C][O][C][C][C][Ring1][=Branch1][C][C][C][C][Branch1][C][C][C] |
Nc1nnc(C[NH+]2CCOC3CCCCC32)s1 | [N][C][=N][N][=C][Branch1][S][C][NH1+1][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][S][Ring1][S] |
COCC(=O)NCc1cc2n(n1)CCC[NH+](C1CCCCC1)C2 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C] |
Cc1cccc(N(c2cccc(C)c2)c2c3ccc(C4CC5CCC4C5)cc3c(N(c3cccc(C)c3)c3cccc(C)c3)c3ccc(C4CC5CCC4C5)cc23)c1 | [C][C][=C][C][=C][C][Branch2][#Branch1][#Branch2][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][C][Ring1][=N][=C][Branch2][Ring1][#Branch2][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring2][Ring2][O][Ring1][=N][=C][Ring2][Branch1][=Branch2] |
CN1CC[NH+](C)C(CNc2nc3ccc(F)cn3n2)C1 | [C][N][C][C][NH1+1][Branch1][C][C][C][Branch2][Ring1][Ring1][C][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
COC(=O)c1ccccc1C[NH2+]C(C)C(=O)[O-] | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][O-1] |
O=C([O-])c1cccnc1N1CCC(CF)C1 | [O][=C][Branch1][C][O-1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][Ring1][C][F][C][Ring1][#Branch1] |
COc1cc(CC#N)c(F)cc1N | [C][O][C][=C][C][Branch1][Ring2][C][C][#N][=C][Branch1][C][F][C][=C][Ring1][#Branch2][N] |
O=C(ONC1CCC(n2cncn2)CC1)C(F)(F)F | [O][=C][Branch2][Ring1][Ring2][O][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F] |
Clc1ccccc1CC1CCOc2cc(c3ccnc(Nc4ccn[nH]4)c3)cc3nnc1n23 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][O][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][N][C][=C][C][=N][NH1][Ring1][Branch1][=C][Ring1][N][=C][C][=N][N][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][Branch1][Ring1][Branch1] |
CCOc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1Br | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring1][P][Br] |
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCC | [C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][=C][C][C][=C][C][C][=C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C] |
C=C(C)C(=O)OCCC[Si](C)(O[Si](C)(C)O[Si](C)(C)CCCCP=O)O[Si](C)(C)O[Si](C)(C)CCCOPC | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Si][Branch1][C][C][Branch2][Ring1][#Branch1][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][C][C][C][P][=O][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][C][C][O][P][C] |
O=C(NCC(F)(F)F)C1CN(Cc2ccccc2)C(=O)N1 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N] |
C=Nc1ccccc1N(CCN1CC[NH+](C(C)c2ccc(F)cc2)CC1)CSCC(=C)Nc1ccc(N)cc1Cl | [C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][N][C][C][N][C][C][NH1+1][Branch1][S][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][S][C][C][=Branch1][C][=C][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl] |
CC(C)Oc1ncnc(Oc2ccccc2Cl)c1N | [C][C][Branch1][C][C][O][C][=N][C][=N][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][=C][N] |
C=CC=C(C)OCC[NH+](C)C | [C][=C][C][=C][Branch1][C][C][O][C][C][NH1+1][Branch1][C][C][C] |
COC1=C(CC2CCCC3CCCCC32)C(=O)C([O-])=CC1=O | [C][O][C][=C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][C][Ring2][Ring1][Ring1][=O] |
O=C([O-])CCn1c2ccccc2nc1c1cn[nH]c1 | [O][=C][Branch1][C][O-1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=Branch2][C][C][=N][NH1][C][=Ring1][Branch1] |
CC(C)CCc1nc2c(c(NN)n1)CCCCC2 | [C][C][Branch1][C][C][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][Ring1][N][N][=N][Ring1][Branch2][C][C][C][C][C][Ring1][O] |
CC(C)C(NC(=O)Cc1ccc2c(c1)CCO2)c1nc(c2ccncc2)no1 | [C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
COCCCN(Cc1c(C)nn(c2ccccc2)c1N1CC[NH+](C)CC1)C(=O)c1ccccc1Cl | [C][O][C][C][C][N][Branch2][Ring1][P][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
CCOc1cccc(CNC(NCCC2CC[NH+](CC)CC2)=[NH+]C)c1OC(F)F | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][Branch1][S][N][C][C][C][C][C][NH1+1][Branch1][Ring1][C][C][C][C][Ring1][Branch2][=NH1+1][C][=C][Ring2][Ring1][=Branch1][O][C][Branch1][C][F][F] |
CCC(C)C1C(=O)Nc2ccc(NC3CC3)cc2-c2nc3cc(N4C(C)(C)CC([NH3+])CC4(C)C)ccc3n21 | [C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][Ring1][#Branch2][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][=Branch2][Branch1][C][C][C][=C][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][Ring2][Ring2][C] |
CCC(C)C(=O)Nc1cc(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)NC)ccc3Cl)CC2)C(C)C)ccc1Cl | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Ring1][#Branch2][Cl][C][C][Ring2][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring2][Branch1][Cl] |
CCC(NS(=O)(=O)c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2 | [C][C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] |
C[NH2+]C(CSC)c1ccc(Cl)cc1 | [C][NH2+1][C][Branch1][Ring2][C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
O=C(Cc1csc(NC(=O)c2cccs2)n1)Nc1ccc(Br)cc1F | [O][=C][Branch2][Ring1][#Branch1][C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] |
CC(C)OC(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(CCC(=O)[O-])C(=O)NCCCc1ccccc1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
NS(=O)(=O)c1cccc(NCc2ccc(Br)cc2Cl)c1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][=C][Ring1][S] |
CCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CC[NH+](CCOc2cc(F)cc(F)c2)CC1 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][C][C][C][=C][Branch1][C][F][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][Branch2][C][C][NH1+1][Branch2][Ring1][C][C][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][P] |
CCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CCCOC)S(=O)(=O)c2ccccc2)c1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][=Branch2][C] |
COc1cc(C#N)ccc1N1CC2(CCC2)C1 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1] |
Cc1c(N)cccc1C[NH+]1CCCCCC1 | [C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1] |
CNc1nnc(c2cc(C(C)(C)C)nc3ccccc32)s1 | [C][N][C][=N][N][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][S][Ring2][Ring1][Ring1] |
CN(C(=O)CC([NH3+])C1CC1)C1CCc2ccccc21 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][C][C][Ring1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
C[NH+]1CCN(c2ccccc2NC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1 | [C][NH1+1][C][C][N][Branch2][Ring2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][P] |
COc1ccc2oc(C(C)Nc3nnnn3c3ccccc3)c(C)c2c1 | [C][O][C][=C][C][=C][O][C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] |
CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)NCCc3ccccc3)n12 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch2][Ring2][Ring1][C] |
Oc1ccccc1C=Nc1nnc(SCc2c[se]c(c3ccccc3)n2)s1 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=C][Se][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][S][Ring2][Ring1][C] |
C=C1[NH2+]CCN1CC(C)C[NH+](C)C | [C][=C][NH2+1][C][C][N][Ring1][Branch1][C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C] |
Nc1ccc2nc(c3cncc(F)c3)[nH]c2c1 | [N][C][=C][C][=C][N][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][C][Ring1][N][=C][Ring1][S] |
CCC(C)(CO)NC(=O)c1cccc(C)c1F | [C][C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][F] |
O=C([O-])CCCC(=O)NC(Cc1ccc(c2cccc(Cl)c2)cc1)CC(O)C(=O)[O-] | [O][=C][Branch1][C][O-1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1] |
CCOC(=O)c1cccc(n2c(CC)nc3cc(C)ccc32)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][Branch1][Ring1][C][C][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][N][=C][Ring2][Ring1][C] |
CC(NC(=O)N1C(=O)C2(c3cc(C#CC4(O)CCCCCC4)ccc31)C(C(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)[NH+]1C2c1cccc(OCCO)c1)c1ccccc1 | [C][C][Branch2][=Branch2][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][C][=C][C][Branch1][#C][C][#C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][Ring2][Ring1][Ring1][C][Ring2][Branch1][Branch2][C][=C][C][=C][C][Branch1][Branch1][O][C][C][O][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cccc(C2CC(=CC(=O)[O-])CC[NH+]2C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][C][C][=Branch1][#Branch1][=C][C][=Branch1][C][=O][O-1][C][C][NH1+1][Ring1][#Branch2][C][=C][Ring1][P] |
CC(C)(C)[Si](C)(C)c1[nH]c2ccccc2c1Br | [C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Br] |
CCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 | [C][C][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N] |
CCCC[B-]1(CCCC)[N+](C2CCCCC2)=C(NC2CCCCC2)Nc2sc3ccccc3[n+]21 | [C][C][C][C][B-1][Branch1][Branch1][C][C][C][C][N+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][Ring2][Ring1][=C] |
CCc1cc2ccc(SC)c(Br)c2s1 | [C][C][C][=C][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][Br][=C][Ring1][=Branch2][S][Ring1][N] |
Cc1csc(c2nnc(Nc3ccc(Oc4ncccc4c4ccnc(N)n4)cc3)c3ccccc32)n1 | [C][C][=C][S][C][Branch2][Branch1][Ring2][C][=N][N][=C][Branch2][Ring2][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C][=N][Ring2][Ring2][Ring2] |
Cc1cc(C)cc(NC(=O)c2cccc(c3cnc(N4CCCC4)nc3)c2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][=C][Ring1][P][=C][Ring2][Ring1][O] |
Nc1cc([S-])c2sccc2c1C(F)F | [N][C][=C][C][Branch1][C][S-1][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][F] |
CCCCC1C(C=NN2CCCC2COC)=CC=CC1CC#C[Si](C)(C)C | [C][C][C][C][C][C][Branch1][=N][C][=N][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][C][=C][C][Ring1][S][C][C][#C][Si][Branch1][C][C][Branch1][C][C][C] |
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC(=O)N1CCCC1c1ccc2c(c1)OCCCO2 | [O][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] |
COCCNC(=O)c1cc(C(=O)c2ccccc2O)cn2c1nc1ccccc12 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][N][C][Ring1][#C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
Cc1ccc2nc(SCC(=O)Nc3ccc(Cc4ccc(NC(=O)CSc5nc6ccc(C)cc6[nH]5)c(Cl)c4)cc3Cl)[nH]c2c1 | [C][C][=C][C][=C][N][=C][Branch2][Branch1][N][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][Cl][NH1][C][Ring2][Ring2][Branch2][=C][Ring2][Ring2][N] |
CSCCCNc1nnc(C[NH2+]C(C)(C)C)o1 | [C][S][C][C][C][N][C][=N][N][=C][Branch1][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][O] |
CC=CCCNC(=O)C=Cc1cc(Cl)c2c(c1)OCCO2 | [C][C][=C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] |
CNc1nc(C)c(c2cc(OC)cc(OC)c2)o1 | [C][N][C][=N][C][Branch1][C][C][=C][Branch1][P][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][Ring1][S] |
[NH3+]Cc1nc2ncc(c3cccc(Cl)c3)cc2o1 | [NH3+1][C][C][=N][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][O][Ring1][S] |
C=C(Cl)COC(=O)c1cc2cnn(C(C)C)c2nc1C | [C][=C][Branch1][C][Cl][C][O][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][N][=C][Ring1][N][C] |
C[NH+]1CCC(c2ccccc2)C(Oc2ccc3c(c2)OCO3)C1 | [C][NH1+1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] |
CCC(Oc1cccc(C)c1)C(=O)NCC(C)(O)C(=O)[O-] | [C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1] |
Cn1cc[nH+]c1CCNC(=O)c1ccc2c(c1)CCCC2 | [C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] |
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C(C)NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)NC3CCCC3)c2)CC1 | [C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring2][Ring1][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][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch2] |
COc1ccc(c2ccc(C[NH+]3CCc4[nH]c(SC)nc(=O)c4C3)s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][NH1+1][C][C][C][NH1][C][Branch1][Ring1][S][C][=N][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][Ring1][=N][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][O][C] |
CC(c1cccs1)N(C)C(=O)C1(C[NH3+])CCCCCC1 | [C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][NH3+1][C][C][C][C][C][C][Ring1][=Branch2] |
OC1(C(F)(F)F)CC[NH+](Cc2csc(c3ccsc3)n2)CC1 | [O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][NH1+1][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] |
CCNc1ccnc(c2cc(Br)c(O)c(OC)c2)n1 | [C][C][N][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][Ring1][S] |
O=C(Cc1ccc(C2=[NH+]CCN2)cc1)NCCC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=NH1+1][C][C][N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
Cc1ccc(c2c[n+]3c(n2c2ccc(Br)cc2)CCCC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=C][N+1][=C][Branch1][#C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] |
CC(C)=C(C(=O)OCc1ccccc1)N1C(=O)C(Br)(Br)C1O[N+](=O)[O-] | [C][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][Br][Branch1][C][Br][C][Ring1][#Branch1][O][N+1][=Branch1][C][=O][O-1] |
O=C(C[NH2+]CCN1CCSCC1)Nc1cccc(F)c1 | [O][=C][Branch1][=N][C][NH2+1][C][C][N][C][C][S][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cc(C(F)(F)F)ccc1N(CC)CC1CCCC1)c1ncc(OCCSC)cn1 | [C][C][C][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][N][Branch2][Ring1][P][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Branch1][Ring1][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch1][O][C][C][S][C][C][=N][Ring1][O] |
C[NH+]=C(NCC[NH+]1CCCCC1)NCC1(C2CC2)CCC1 | [C][NH1+1][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][#Branch1] |
CC(C)N(c1ccc(c2ccccc2)cc1)c1ccccc1c1cccc2ccccc21 | [C][C][Branch1][C][C][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][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
O=C(OCC#Cc1ccccc1)C(O)CO | [O][=C][Branch1][=N][O][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][O] |
C#CC[NH2+]C1(C(=O)[O-])CCCC1C | [C][#C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][Ring1][Branch2][C] |
CNC(=O)c1ccn(c2nc(N)ncc2Cl)n1 | [C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=N][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][Cl][N][=Ring1][=N] |
C=CCC(NN)c1cc(F)cc(Br)c1 | [C][=C][C][C][Branch1][Ring1][N][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] |
COCCCNC(=O)c1nc2nc(c3ccccc3)c(Cl)cc2n1C | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][=N][N][Ring1][S][C] |
CCCCN(CC(=O)N1CCCCC1c1nc(c2cccc(Cl)c2)no1)C(=O)c1ccccc1 | [C][C][C][C][N][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[P+]1(C)CC(C2CCCCC2)=C(c2ccc([N+](=O)[O-])cc2)[B-]1(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 | [C][P+1][Branch1][C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][B-1][Ring2][Ring1][Branch1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] |
C=C(c1cccc(C(F)NC)c1CCC)N1C=CC(N(N)c2ncccc2F)=C([NH3+])C1C | [C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch1][C][Branch1][C][F][N][C][=C][Ring1][#Branch2][C][C][C][N][C][=C][C][Branch1][=C][N][Branch1][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][F][=C][Branch1][C][NH3+1][C][Ring1][S][C] |
CCC[NH2+]Cc1cccc(Cl)c1OC(CC)C(N)=O | [C][C][C][NH2+1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][Branch1][Ring1][C][C][C][Branch1][C][N][=O] |
CS(=O)(=O)N1CCCC1C(=O)NC(c1ccccc1)C1CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CCCCCCC=CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C | [C][C][C][C][C][C][C][=C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][=Branch1][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C] |
CB(O)N1CC(OS(C)(=O)=O)CC1COC(=O)C(C)(C)C | [C][B][Branch1][C][O][N][C][C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] |