CID
int64 8
172M
| SMILES
large_stringlengths 1
3.78k
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stringlengths 3
9.88k
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|---|---|---|
109,556,905 | CCC(CC)(CNC(=NC)NCCCNS(=O)(=O)CC)NC(=O)OC(C)(C)C.I | [C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][Ring1][=N][C][N][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C].[I] |
14,437,915 | C=C1CCN=C(Nc2ccccc2)S1 | [C][=C][C][C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] |
46,404,042 | CCc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C)o1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][O][Ring2][Ring1][Ring1] |
168,893,726 | N#Cc1ccn2c([C@H]3CNC[C@@H](Nc4ncc(C(F)(F)F)cn4)C3)nnc2c1 | [N][#C][C][C][=C][N][C][Branch2][Ring1][#C][C@H1][C][N][C][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][Ring1][P][=N][N][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2] |
158,861,795 | CC.CC(C)(C)CC1CCC(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1.Clc1cccc(-c2cnc3ccc(Cl)nn23)c1.Clc1cccc(-c2cnc3ccc(NC4CCC5(CC4)OCCO5)nn23)c1.NC1CCC2(CC1)OCCO2.O.O.O=C1CCC(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1.O=C1CCC2(CC1)OCCO2.[Pd].c1ccc(CNC2CCC3(CC2)OCCO3)cc1 | [C][C].[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Branch2][Ring1][N][N][C][C][=C][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][N][N][=Ring1][S][C][C][Ring2][Ring1][#Branch1].[Cl][C][=C][C][=C][C][Branch1][P][C][=C][N][=C][C][=C][C][Branch1][C][Cl][=N][N][Ring1][#Branch2][Ring1][#Branch1][=C][Ring1][S].[Cl][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][N][=C][C][=C][C][Branch2][Ring1][C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][N][Ring2][Ring1][Ring2][Ring1][P][=C][Ring2][Ring1][#Branch2].[N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1].[O].[O].[O][=C][C][C][C][Branch2][Ring1][N][N][C][C][=C][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][N][N][=Ring1][S][C][C][Ring2][Ring1][#Branch1].[O][=C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1].[Pd].[C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C] |
90,919,433 | CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OCC(=O)NCCCCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | [C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch2][Branch1][#Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][C@][Ring2][Ring2][#Branch2][Branch1][C][C][C@H1][Ring2][Ring2][#C][C][C][C@][Ring2][Branch1][=Branch1][Ring2][Branch1][Ring1][C] |
114,745,332 | NC(c1ccc2ccccc2n1)c1cccc2c1OCC2 | [N][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1] |
100,365,410 | CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCSc1ccccc1 | [C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
106,656,210 | CCNC(/C1=C/CCCCCC1)c1cc(Cl)ccc1C | [C][C][N][C][Branch1][O][/C][=C][/C][C][C][C][C][C][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C] |
85,038,677 | O=C1C(NNC(N=Nc2ccc(S(=O)(=O)O)cc2C(=O)O)c2ccccc2)=CC(S(=O)(=O)O)=CC1=Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)cc2S(=O)(=O)O)n1 | [O][=C][C][Branch2][Ring2][Branch2][N][N][C][Branch2][Ring1][#Branch2][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring2][C][=N][C][=N][C][Branch1][C][Cl][=N][C][Branch2][=Branch1][Ring1][N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch2][Ring2][Ring2][N][C][=N][C][Branch1][C][Cl][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][O][=N][Ring2][Ring2][=Branch2] |
58,306,565 | CC(NC(=O)c1cc(Cl)cc2ccn(Cc3ccc4ccccc4n3)c12)c1ccc(C(=O)O)s1 | [C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][C][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring2][Ring1][Branch1][=Ring1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][Ring1][Branch2] |
65,843,999 | CCc1cc(CNCC2CCC(=O)N2)n(C)n1 | [C][C][C][C][=C][Branch1][=C][C][N][C][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][#C] |
1,781,982 | CC(=C\C(=O)[O-])/C(=C/c1ccc(Cl)o1)C(=O)[O-] | [C][C][=Branch1][#Branch1][=C][\C][=Branch1][C][=O][O-1][/C][=Branch1][N][=C][/C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1] |
139,041,208 | CN1C(=O)[C@H]2C[C@]34C5=CC(OCC(F)(F)F)(OCC(F)(F)F)C=CC5=N[C@H]3Oc3ccc(cc34)C[C@@H]1C(=O)N2.CN1C(=O)[C@H]2C[C@]34C5=CC(OCC(F)(F)F)(OCC(F)(F)F)C=CC5=N[C@H]3Oc3ccc(cc34)C[C@@H]1C(=O)N2 | [C][N][C][=Branch1][C][=O][C@H1][C][C@][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring2][Ring1][C][=N][C@H1][Ring2][Ring1][Branch1][O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][N][C][C@@H1][Ring2][Ring2][Ring1][C][=Branch1][C][=O][N][Ring2][Ring2][Ring1].[C][N][C][=Branch1][C][=O][C@H1][C][C@][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring2][Ring1][C][=N][C@H1][Ring2][Ring1][Branch1][O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][N][C][C@@H1][Ring2][Ring2][Ring1][C][=Branch1][C][=O][N][Ring2][Ring2][Ring1] |
161,679,930 | C[C@@H]1CN[C@@H](C)CN1c1cc(N2CCOCC2)nc2c1C=CN(C)C2c1ccn[nH]1 | [C][C@@H1][C][N][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=N][NH1][Ring1][Branch1] |
73,348,462 | CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H]2CCCN2C(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CO)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC | [C][C][C][C][C@H1][Branch2][P][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=C][=C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch2][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Ring2][Ring2][#Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C][C] |
101,068,736 | CCO[P+]([O-])(OCC)/C(C(=O)OC)=C(/C(=O)OC)C(c1cccnc1)N(CC)CC | [C][C][O][P+1][Branch1][C][O-1][Branch1][Ring2][O][C][C][/C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][#Branch1][/C][=Branch1][C][=O][O][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][C] |
142,641,859 | Cc1nc(C)c(C(=O)c2c(C)nc(C)nc2NCc2ccc(-c3ccccc3-c3nnnn3C(C)(C)C)cc2)c(NCc2ccc(-c3ccccc3-c3nnnn3C(C)(C)C)cc2)n1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Branch1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][N][=C][Ring1][Branch2][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][C][Branch2][Ring2][=Branch1][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][=N][Ring2][Branch1][#C] |
41,216,147 | C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1[C@@H]1COc2ccccc2O1 | [C][=C][C][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Ring1][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
135,102,326 | CC(C)n1cnnc1CN1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][C][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][Ring1][P] |
170,165,865 | CC(NC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc(Oc3ccc(F)cc3)cc1)OCCO2)c1cc(C(=N)N)cs1 | [C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][Branch2][Ring2][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][O][C][C][O][Ring2][Ring1][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][S][Ring1][Branch2] |
7,280,294 | Cc1ccccc1[C@@H]1NC(=O)c2c(sc3c2CC[NH+](C(C)C)C3)N1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][S][C][=C][Ring1][Branch1][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][N][Ring1][P] |
84,653,428 | COc1c(F)ccc(C)c1CN | [C][O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][N] |
101,525,778 | COc1ccc2[nH]cc(C(C[N+](=O)[O-])c3ccc(C(C[N+](=O)[O-])c4c[nH]c5ccc(OC)cc45)cc3)c2c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][S][C][Branch1][#Branch1][C][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][#Branch1][C][N+1][=Branch1][C][=O][O-1][C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][S][=C][Ring2][Ring2][Ring2] |
169,164,192 | Fc1ccc2nc(N3CCc4[nH]cnc4[C@@H]3c3cc4ccccc4o3)oc2c1 | [F][C][=C][C][=C][N][=C][Branch2][Ring1][O][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] |
116,884,271 | Fc1ccc(-c2cnc(Br)[nH]2)c(F)c1 | [F][C][=C][C][=C][Branch1][O][C][=C][N][=C][Branch1][C][Br][NH1][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N] |
19,042,866 | CN1CC=C(c2c[nH]c3ccc(Sc4ccccn4)cc23)CC1.O=C(O)/C=C/C(=O)O | [C][N][C][C][=C][Branch2][Ring1][=Branch2][C][=C][NH1][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][Ring1][=N][C][C][Ring2][Ring1][=Branch1].[O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O] |
204,443 | O=C1C2CCCC1C(N1CCN(c3cccc(Cl)c3)CC1)CC2 | [O][=C][C][C][C][C][C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] |
110,847,444 | CCCC1=C(C(=O)OC)C(c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)NC(=O)N1 | [C][C][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Ring2][Ring1][#C] |
112,083,780 | CCNC(=NCCCN(C(C)C)C(C)C)N1CCC(Cc2cnn(C)c2)C1.I | [C][C][N][C][=Branch2][Ring1][C][=N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][N][C][C][C][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][N].[I] |
76,401,247 | CC(CCC(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C | [C][C][Branch2][Branch1][=Branch1][C][C][C][Branch2][Ring2][Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][O][C][C][C][C][Branch1][C][C][C][C][C][=C][C][Branch2][Ring2][Ring1][C][C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2][Branch1][C][C][C][Branch1][C][O][C][C][Ring2][Ring2][C][Ring2][Ring1][#C][C] |
109,134,225 | CC(C)c1ccc(NC(=O)C2CC2C(=O)N2CCN(C)CC2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] |
170,749,685 | O=C1CCC(Nc2ccc(-c3ccc(CCN4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)nc3)cc2)C(=O)N1 | [O][=C][C][C][C][Branch2][=Branch1][O][N][C][=C][C][=C][Branch2][Branch1][=C][C][=C][C][=C][Branch2][Branch1][C][C][C][N][C][C][C][Branch2][Ring2][Ring2][C][O][C][=C][C][Branch1][C][F][=C][C][=Branch1][C][=O][NH1][C][Branch1][O][C][S][C][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][N][N][=C][Ring2][Ring2][Ring2][C][=C][Ring2][Ring2][#Branch2][C][=Branch1][C][=O][N][Ring2][Branch1][C] |
25,791,904 | O=C(CC(c1ccccc1)c1ccccc1)NCCOc1ccc2nnc(-c3ccc(F)cc3)n2n1 | [O][=C][Branch2][Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][=C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][N][=Ring1][S] |
144,304,246 | COc1c2c(nc3ccc(C)c(Cl)c13)C(=O)CCC2 | [C][O][C][=C][C][=Branch2][Ring1][C][=N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][Ring1][S] |
159,273,658 | O=C(CCCc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1)c1ccccc1 | [O][=C][Branch2][Ring2][=Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
59,327,371 | O=C(O)CCN1C(=O)C2(COc3cc4c(cc32)CCO4)c2c(Br)cccc21 | [O][=C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][O][Ring1][#Branch1][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] |
59,257,985 | Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc2cn(C)nc12 | [C][C][=C][C][Branch2][Branch1][N][C][C@@H1][Branch2][Ring1][P][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][C][C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][N][=C][C][=C][N][Branch1][C][C][N][=C][Ring2][Ring2][#C][Ring1][=Branch1] |
109,443,323 | CCCN1CCC(CNC(=NC)N2CC3CCCCC3C2)C1 | [C][C][C][N][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][Ring1][=N][C][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1] |
125,798,720 | CCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)cc1Cl | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][Cl] |
153,391,786 | CC(C)C1CC=C2c3ncc(N4CCC(O)CC4)cc3N(Cc3ccc(Cl)cc3)C(=O)N2C1 | [C][C][Branch1][C][C][C][C][C][=C][C][=N][C][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=C] |
59,484,895 | Cn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCO)cn4)c3)n2)cn1 | [C][N][C][=C][Branch2][Ring2][=Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][#C][C][=N][C][=C][Branch1][Branch1][O][C][C][O][C][=N][Ring1][#Branch2][=C][Ring1][S][N][=Ring2][Ring1][Branch2][C][=N][Ring2][Ring1][=N] |
70,587,851 | CNc1cc(N)n(C)c(=NCC(C)OC(C)C)c1C#N | [C][N][C][C][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][=N][=N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Ring1][S][C][#N] |
136,966,592 | O=c1cc[nH]cc1-c1nc2c(F)cc(F)cc2[nH]1 | [O][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][NH1][Ring1][O] |
2,112,124 | CCOC(=O)Cc1csc(S[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring2][=Branch1][S][C@H1][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][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][O] |
136,588,192 | CC[C@@H]1OCC[C@H]1C(=O)Nc1nc(-c2ccccc2Cl)nn1C | [C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][Ring1][N][C] |
46,067,828 | CCC(=O)N1CCc2ccc(OC(C)C(=O)NCCc3ccccn3)cc2C1c1cccc(C)c1 | [C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] |
25,662,900 | O=C(c1cc(Br)ccc1O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 | [O][=C][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S] |
104,589,050 | CC(C)c1ncc(CNCc2cncs2)s1 | [C][C][Branch1][C][C][C][=N][C][=C][Branch1][O][C][N][C][C][=C][N][=C][S][Ring1][Branch1][S][Ring1][=N] |
155,408,950 | CNC[C@H]1CN(CCCN(C)CI)CCO1 | [C][N][C][C@H1][C][N][Branch1][#Branch2][C][C][C][N][Branch1][C][C][C][I][C][C][O][Ring1][=N] |
45,011,221 | CC(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][Ring1][=C] |
168,757,358 | [2H]C([2H])(OC(=O)c1ccc(C(=O)OC)cc1)C([2H])([2H])OC(=O)c1ccc(C(=O)OC)cc1 | [2H][C][Branch1][C][2H][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][Branch1][C][2H][Branch1][C][2H][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] |
82,585,324 | CCOC(=O)CNC(=O)c1n[nH]c2c1CNCC2 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][Ring1][=Branch1] |
4,910,108 | CC(C)N1C(=O)NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)CC32)C1=O | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch2][Ring2][=C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][Ring2][Ring1][O][C][Ring2][Ring2][C][=O] |
59,809,894 | COc1ccc2c(c1)c(CBr)c(C)n2C(=O)c1ccc(Cl)cc1 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][Ring1][C][Br][=C][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
157,448,718 | C[C@H](NC(CCc1ccccc1)C(=O)OC1CCCCC1)C(=O)N1CCS(=O)CC1CC(=O)O | [C][C@H1][Branch2][Ring1][N][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][=Branch1][C][=O][O] |
82,305,507 | COC(=N)c1ccc(-c2ccc3c(c2)OCCO3)cc1 | [C][O][C][=Branch1][C][=N][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring1][S] |
7,392,752 | O=C([O-])CCn1cc(/C=C\C(=O)c2ccc(F)cc2)c(-c2ccc(F)cc2)n1 | [O][=C][Branch1][C][O-1][C][C][N][C][=C][Branch2][Ring1][C][/C][=C][\C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] |
117,566,111 | CCC(CNC)C(=O)N1CCN(CC)CC1 | [C][C][C][Branch1][Ring2][C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2] |
157,615,973 | CCCC[NH+](C)C.Cc1ccc(C(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1 | [C][C][C][C][NH1+1][Branch1][C][C][C].[C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2].[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2] |
72,104,416 | CC(C)(C)c1ccc(NC(=O)CNC(=O)c2ccc3n[nH]nc3c2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][NH1][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] |
113,828,393 | CCOc1ccc(C(N)CC2OCCO2)cc1 | [C][C][O][C][=C][C][=C][Branch1][=N][C][Branch1][C][N][C][C][O][C][C][O][Ring1][Branch1][C][=C][Ring1][=C] |
11,161,135 | C=CC[C@H]1C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O)O1 | [C][=C][C][C@H1][C][C@H1][Branch1][C][C][C@H1][Branch1][=C][C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][O][Ring1][#C] |
90,155,512 | CCCCOCc1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1 | [C][C][C][C][O][C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Branch1][C][Br][O][Ring1][S] |
88,924,511 | CCCCC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)O | [C][C][C][C][C][Branch2][Ring1][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O] |
111,891,810 | CCC(CC)CNC(=NC)NCc1ccc(OC)c(NC(C)=O)c1.I | [C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][Ring1][=N][C][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][N].[I] |
157,139,525 | C=CCOC(=O)OC(C)(C)C.CC(=O)O.CC1(C(=O)/C=C/c2ccccc2)CCCCC1=O.CI.N.O=C(/C=C/c1ccccc1)C1CCCCC1=O.O=CO[O-].[C-]#[N+]/C(C#N)=C1\CCCCC1(C)C(=O)/C=C/c1ccccc1.[C-]#[N+]C(CC=C)([N+]#[C-])C1=CCCCC1(C)C(=O)/C=C/c1ccccc1.[C-]#[N+]C1([N+]#[C-])CC=CC(=O)C2(C)CCCC=C12.[C-]#[N+]CC#N.[H-].[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1 | [C][=C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C].[C][C][=Branch1][C][=O][O].[C][C][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][S][=O].[C][I].[N].[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][=O].[O][=C][O][O-1].[C-1][#N+1][/C][Branch1][Ring1][C][#N][=C][\C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1].[C-1][#N+1][C][Branch1][Ring2][C][C][=C][Branch1][Ring1][N+1][#C-1][C][=C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1].[C-1][#N+1][C][Branch1][Ring1][N+1][#C-1][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][=C][Ring1][#C][Ring1][#Branch1].[C-1][#N+1][C][C][#N].[H-1].[K+1].[K+1].[Pd].[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1].[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1].[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1].[C][=C][C][=C][Branch2][Ring1][Ring2][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] |
129,272,279 | Cc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(F)c(CCCO)c(N2CCOCC2F)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][Branch1][Branch1][C][C][C][O][C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][F][=C][Ring2][Ring1][C] |
130,386,559 | C[C@H]1CN(Cc2c[nH]c3ccccc23)C[C@@H]1NC(=O)c1cc(C2CC2)on1 | [C][C@H1][C][N][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@@H1][Ring1][#C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] |
129,693,362 | CCCCC(CCCC)(C(N)=O)P(=O)(OCC)OCC | [C][C][C][C][C][Branch1][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C] |
63,413,449 | CC1Cc2ccccc2N(S(=O)(=O)CC(=O)O)C1 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Ring1][P] |
80,944,504 | Cc1nc(NN)c(C)c(NC2CCCCC2C)n1 | [C][C][=N][C][Branch1][Ring1][N][N][=C][Branch1][C][C][C][Branch1][O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][P] |
80,621,264 | Cc1ncccc1Oc1nnc(CN)s1 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=N][N][=C][Branch1][Ring1][C][N][S][Ring1][#Branch1] |
110,440,038 | CC(C)(NC(=O)Cc1ccc(F)cc1)c1cccc(Cl)c1 | [C][C][Branch1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
60,089,153 | CCC(=O)Nc1ccc(C)c(NC(=O)C(=Nc2ccc(N(CC)CC)cc2C)C2=Nc3ccccc3S(=O)(=O)N2C)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][Ring2][=N][C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][=C][Ring2][Ring2][Branch1] |
56,083,467 | CC1CN(CC2CCCN2C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CC(C)O1 | [C][C][C][N][Branch2][Ring2][=N][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][C][Branch1][C][C][O][Ring2][Ring1][P] |
54,532,941 | COC(=O)[C@H](CSCc1ccc(C)cc1)NC(=O)[C@H](C)CS | [C][O][C][=Branch1][C][=O][C@H1][Branch1][#C][C][S][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][S] |
111,567,000 | CN=C(NCCN1CCN(C(=O)C2CCC2)CC1)NCc1ccccc1OC(F)(F)F.I | [C][N][=C][Branch2][Ring1][Branch2][N][C][C][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F].[I] |
16,412,918 | O=C1NC(=S)N/C1=C/c1ccccc1N1CCOCC1 | [O][=C][N][C][=Branch1][C][=S][N][/C][Ring1][=Branch1][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
20,548,393 | CC(O)COPOCC(C)O | [C][C][Branch1][C][O][C][O][P][O][C][C][Branch1][C][C][O] |
2,779,449 | COc1ccc(P(=O)(O)O)cc1 | [C][O][C][=C][C][=C][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][#Branch2] |
139,341,453 | NC1CCC=CC[C@@H]1N | [N][C][C][C][C][=C][C][C@@H1][Ring1][#Branch1][N] |
51,158,085 | COCc1c(C(=O)NC(c2nc3ccccc3[nH]2)C(C)C)oc2ccccc12 | [C][O][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1] |
20,852,150 | COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][NH1][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][C][=Ring1][=N][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring2][C] |
274,316 | CC1=NNC(=O)C12CC2 | [C][C][=N][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][Ring1][Ring1] |
19,377,126 | O=C(O)c1ccc(/C=N/S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] |
117,232,931 | O=C(O)c1c(Oc2ccccc2)cnn1-c1cccc(Cl)c1 | [O][=C][Branch1][C][O][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
63,441,064 | COc1ccc(CC(Br)c2ccc(Cl)s2)cc1 | [C][O][C][=C][C][=C][Branch1][S][C][C][Branch1][C][Br][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=C][Ring1][#C] |
42,815,484 | CCC(=O)N(Cc1cc(N)ccc1N(C)C)C(C)CC | [C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][Branch1][C][C][C][C] |
17,634,613 | N#Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][=C][Ring2][Ring1][#Branch1] |
91,653,878 | Cc1ccccc1OCC(=O)N1C[C@H](c2nc(-c3ccncc3)no2)[C@@H](C)C1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C@@H1][Branch1][C][C][C][Ring1][P] |
83,133,426 | Cc1cc(Oc2ncccc2C(=O)O)ccc1Br | [C][C][=C][C][Branch1][#C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][S][Br] |
62,400,272 | CC(C)OCCn1cc(CCl)nn1 | [C][C][Branch1][C][C][O][C][C][N][C][=C][Branch1][Ring1][C][Cl][N][=N][Ring1][#Branch1] |
114,634,683 | COCCn1ncc(Br)c1C(O)c1ccc(C(C)C)cc1 | [C][O][C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] |
106,639,152 | CCN(CCC1CCCO1)CC1CCCNC1 | [C][C][N][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][Branch1][C][C][C][C][C][N][C][Ring1][=Branch1] |
2,587,413 | CCOc1ccc(C(=O)[C@@H](C)Sc2nc3nc(C)cc(C)n3n2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][=C][Ring2][Ring1][=Branch1] |
82,267,519 | CCOc1c(C)cc(C)cc1C(=O)C(C)N1CCNCC1 | [C][C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][C][C][Ring1][=Branch1] |
8,700,242 | CNC(=O)c1ccc(NC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)cc1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] |
18,039,342 | CCCCCNC(=O)C(c1ccccc1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
60,895,629 | NCCCCNC(c1cccs1)c1cccs1 | [N][C][C][C][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] |