CID
int64 8
172M
| SMILES
large_stringlengths 1
3.78k
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stringlengths 3
9.88k
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|---|---|---|
22,030,018 | FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ccccn4)ccc23)cc1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring1][N][C][=C][Ring2][Ring1][#Branch1] |
136,632,578 | O=[N+]([O-])c1ccc(C=Cc2ccc(N=Nc3cc(O)c(N=Nc4ccc5cc(-n6nc7ccc8c(S(=O)(=O)O)cc(S(=O)(=O)O)cc8c7n6)ccc5c4O)cc3CO)cc2)c(S(=O)(=O)O)c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][#Branch1][P][C][=C][C][=C][C][=C][Branch2][#Branch1][Ring1][N][=N][C][=C][C][Branch1][C][O][=C][Branch2][Branch1][S][N][=N][C][=C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][N][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][=C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1][C][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][O][C][=C][Ring2][Ring2][=Branch2][C][O][C][=C][Ring2][Branch1][Ring1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Branch1][#C] |
143,066,565 | CCCCCC.CCCCCN1CCCc2ccc(CCCNCCC(C)c3ccc(C)cc3)cc21.CCS/C=C\N | [C][C][C][C][C][C].[C][C][C][C][C][N][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][N][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2].[C][C][S][/C][=C][\N] |
119,395,614 | CNCC1CCCN(C(=O)C(C)Oc2ccc(F)c(F)c2)C1 | [C][N][C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1] |
13,144,829 | CCOP(=O)(O/C=C/CP(=O)(OC)OC)OCC | [C][C][O][P][=Branch1][C][=O][Branch1][#C][O][/C][=C][/C][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][O][C][C] |
155,852,423 | CS(=O)(=O)NCc1cn2c(n1)CN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] |
83,086,755 | Cc1nn(C)cc1CNc1cc(C(N)=O)ccc1Cl | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][Cl] |
92,157,285 | COC(=O)[C@H](Br)[C@H](OC)c1ccc(OC)c(OC)c1 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][Br][C@H1][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] |
170,846,906 | O=[N+]([O-])c1ccc2c(N=Nc3c(O)ccc4cc(S(=O)(=O)O)ccc34)c(O)cc(S(=O)(=O)O)c2c1.O=[N+]([O-])c1ccc2c(N=Nc3c(O)ccc4cc(S(=O)(=O)O)ccc34)c(O)cc(S(=O)(=O)O)c2c1.[Cr].[Na+].[Na+].[Na+].[Na+].[Na+] | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][=C][N][=N][C][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring1][#C][Ring1][#Branch2][=C][Branch1][C][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S].[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][=C][N][=N][C][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring1][#C][Ring1][#Branch2][=C][Branch1][C][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S].[Cr].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1] |
153,090,134 | CC1(C)c2ccccc2-c2ccc3c4cc5ccccc5cc4n(-c4nc5ccc6ccccc6c5nc4-c4cccc5ccccc45)c3c21 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][Branch2][Ring2][Ring1][C][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=C][Ring1][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring2][Branch1][=C][Ring2][Ring2][=Branch2][Ring2][Ring2][P] |
79,266,888 | Cc1cccc(COc2cc(CN)ccc2[N+](=O)[O-])n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=C][C][Branch1][Ring1][C][N][=C][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][Ring1] |
134,762,818 | CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCC/C=C/CCCCCC | [C][C][/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][Branch2][Ring1][Branch1][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N+1][Branch1][C][C][Branch1][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] |
57,229,767 | Cc1cccc(CNNC=S)n1 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][N][N][C][=S][=N][Ring1][O] |
135,183,427 | C=CC1CCC(C2=Nc3cc(-c4cccc(CCc5cc(C)c(CN6CCCCC6)cc5C)c4C)ccc3C2)CC1 | [C][=C][C][C][C][C][Branch2][Branch1][=Branch2][C][=N][C][=C][C][Branch2][Ring2][#Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][=C][C][Branch1][C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][=C][C][Ring2][Ring1][P][C][C][Ring2][Ring2][#Branch1] |
129,819,691 | C=C1C(=O)OC2CC3(C)CCCC(=O)C3(C)CC12 | [C][=C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C][Ring1][P][Ring1][=N] |
24,404,190 | Cc1ccc(S(=O)(=O)CCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][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][C][=C][Ring2][Ring1][N] |
101,416,902 | C=CC[C@@H](NS(=O)C(C)(C)C)c1ccccc1Cl | [C][=C][C][C@@H1][Branch1][=C][N][S][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
106,332,252 | CCNc1nc(NCCCNS(C)(=O)=O)nc(OCC)n1 | [C][C][N][C][=N][C][Branch1][=C][N][C][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Branch1][Ring2][O][C][C][=N][Ring2][Ring1][C] |
70,769,673 | Cc1ccccc1CNC(=O)CN1CCN(c2cccc(Cl)c2)C(=O)C1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C] |
69,367,525 | CC(=O)Nc1cc(Cl)c(-c2ccccn2)cc1C=CC(=O)N1[C@@H]2CC[C@H]1CC(Nc1ccc(F)cc1)C2 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C] |
101,017,539 | CC(C)[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](C)C(N)=O | [C][C][Branch1][C][C][C@H1][Branch2][Branch2][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][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][#Branch2][C][C][C][N][=C][Branch1][C][N][N][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][C][N][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][N][=O] |
19,672,617 | CCOc1cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc(I)c1OCc1ccccc1 | [C][C][O][C][=C][C][Branch2][Ring1][#Branch2][/C][=C][\N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring1][=N][=O][=C][C][Branch1][C][I][=C][Ring2][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
65,042,656 | CCC(CC)(CC)Nc1nc(Cl)nc(N(C)C)n1 | [C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2] |
63,101,427 | NC(=O)NC(=O)CN1CCNCc2ccccc21 | [N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] |
58,230,328 | Cc1ccc(-c2nc(C(C)C)c(CCc3noc4cc(OC(C)(C)C(=O)O)c(C)cc34)s2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][Ring2][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring2][C][C][C][C][=N][O][C][=C][C][Branch1][=C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][C][=C][Ring1][P][Ring1][=C][S][Ring2][Ring1][O][C][=C][Ring2][Ring1][P] |
160,430,542 | O=C1CCC2CCNC(=O)C2C1 | [O][=C][C][C][C][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][O] |
142,463,228 | CCOC(=O)[C@@H]1CC2CCCC(C2)[C@H]1n1cc(F)c2cnc(-c3c[nH]c4ncc(C(F)(F)F)cc34)nc21 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C@H1][Ring1][=Branch2][N][C][=C][Branch1][C][F][C][=C][N][=C][Branch2][Ring1][Branch2][C][=C][NH1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] |
58,871,801 | CCN(CCNC(=O)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2)c1ccccc1 | [C][C][N][Branch2][Ring2][#Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
113,116,491 | COc1cc(NC(=O)CCN(C(C)=O)C2CCCC2)c(OC)cc1Cl | [C][O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][C][C][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=Branch1][Cl] |
46,605,568 | CCOc1cc(C(=O)NNC(=O)C(C)n2cnc3ccccc32)cc(OCC)c1OCC | [C][C][O][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][Branch1][Ring2][O][C][C][=C][Ring2][Ring1][#Branch2][O][C][C] |
117,274,696 | CC1(CNC(=O)OC(C)(C)C)CCNC(C)(C)C1 | [C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][P] |
158,846,088 | ClCc1nn(C2CCCCO2)c2ccc(Cl)cc12.O=C1[N-]C(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1nn(C2CCCCO2)c2ccc(Cl)cc12.[2H]CF.[K+] | [Cl][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][S][Ring1][#Branch1].[O][=C][N-1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2].[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][S][Ring1][#Branch1].[2H][C][F].[K+1] |
143,957,608 | CCCc1c([N+](=O)[O-])cnc2ccc(Cl)cc12 | [C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][=C][Ring1][#Branch1] |
161,586,915 | Cc1cc(-c2ccccc2)nc(-c2ccccc2)c1.Cc1cc(-c2ccccc2)nc(-c2ccccc2)n1.Cc1cnccn1.Cc1nc(-c2ccccc2)cc(-c2ccccc2)n1.Cc1nc(-c2ccccc2)nc(-c2ccccc2)n1.Cc1ncncn1 | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C].[C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C].[C][C][=C][N][=C][C][=N][Ring1][=Branch1].[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C].[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C].[C][C][=N][C][=N][C][=N][Ring1][=Branch1] |
28,739,963 | O=C(NCc1nc(-c2ccccn2)no1)c1ccc([C@H]2CCCN2)s1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][Branch1][Branch2][C@H1][C][C][C][N][Ring1][Branch1][S][Ring1][#Branch2] |
165,250,187 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCC | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][S][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring2][#Branch2][O][C][O][C][Branch1][Ring1][C][O][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][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][/C][=C][/C][C][/C][=C][/C][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] |
117,586,004 | Cc1nc(N(C)CCO)cc(N(C)c2cc[nH]c2)n1 | [C][C][=N][C][Branch1][Branch2][N][Branch1][C][C][C][C][O][=C][C][Branch1][N][N][Branch1][C][C][C][C][=C][NH1][C][=Ring1][Branch1][=N][Ring2][Ring1][C] |
141,310,165 | N[C@@H](CSCC(=O)O)C(=O)[O-].[NH4+] | [N][C@@H1][Branch1][=Branch2][C][S][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1].[NH4+1] |
64,521,456 | O=C(O)c1ccc(N(CC2CC2)C2CC2)cc1Cl | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][#C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][Cl] |
122,380,362 | COC(=O)C1(c2ccc(C)cc2)CN2Cc3cc(C)ccc3N1Cc1cc(C)ccc12 | [C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][N][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C] |
77,085,313 | O=C(c1ccccn1)N1CCc2nc(-c3cn[nH]c3)[nH]c2C1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][N][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][NH1][C][=Ring1][#Branch2][C][Ring1][=C] |
162,840,644 | O=C1CCc2ccc(O)c(OCO)c2C#CCc2cc(cc(OCO)c2O)CC[C@@H](O)C1 | [O][=C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][O][C][O][=C][Ring1][#Branch2][C][#C][C][C][=C][C][=Branch1][N][=C][C][Branch1][Ring2][O][C][O][=C][Ring1][=Branch2][O][C][C][C@@H1][Branch1][C][O][C][Ring2][Ring1][#C] |
136,124,459 | CCCCCCCCCCCCCOC=Nc1ccc(Cl)c(N=C2NN(C3C(Cl)CC(Cl)CC3Cl)C(=O)C2=Nc2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c1 | [C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Branch1][=Branch2][N][=C][N][N][Branch1][S][C][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][C][Ring1][Branch2][Cl][C][=Branch1][C][=O][C][Ring1][#C][=N][C][=C][C][=C][Branch1][P][N][Branch1][Ring1][C][C][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][S][C][=C][Ring2][Ring2][=Branch2] |
102,642,312 | C=CC(C)(CBr)CCCSC | [C][=C][C][Branch1][C][C][Branch1][Ring1][C][Br][C][C][C][S][C] |
4,719,227 | COc1cc(CNC2C3CC4CC(C3)CC2C4)ccc1OCc1c(Cl)cccc1Cl | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] |
61,831,315 | NCC1(C(=O)NC2CCN(C3CC3)C2)CCOCC1 | [N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C][C][O][C][C][Ring1][P] |
89,951,549 | N#Cc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)c2ccc(O)cc2C3=O)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][=C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=O][O][C][=C][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][N] |
138,609,930 | O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc(C(F)F)c3O[C@@H]3CNC[C@@H]3F)c2s1 | [O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=N][C][=C][C][Branch2][Ring1][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][#Branch2][O][C@@H1][C][N][C][C@@H1][Ring1][Branch1][F][=C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][#Branch2] |
164,113,643 | O=C(NC1CN2CCC1CC2)C1=CN(c2ccc(Cl)cc2-c2nccs2)[C@H](O)C=C1 | [O][=C][Branch1][=C][N][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][S][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][Ring2][Ring1][Ring1] |
7,628,419 | N#Cc1cccc(C(=O)OCC(=O)NCCSc2ccc(Cl)cc2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] |
8,735,901 | CC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)CSc1ccc(Br)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
84,351,802 | CCCCCCN(CC(C)C(=O)OC)C(=O)c1ccc(C(F)(F)F)cc1 | [C][C][C][C][C][C][N][Branch1][N][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
168,178,791 | N=C(OC(CS)CN1CCCCC1)C1CCC(N)CC1 | [N][=C][Branch1][S][O][C][Branch1][Ring1][C][S][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1] |
12,964,999 | COc1ccc(C(=O)c2c(C(=O)O)n(Cc3ccccc3)c3ccccc23)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N] |
23,498,755 | O=CNCc1cc2ccccc2o1 | [O][=C][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
56,947,491 | CC(NP(=S)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1 | [C][C][Branch2][Ring2][S][N][P][=Branch1][C][=S][Branch2][Ring1][#C][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C@][Branch1][C][C][Branch1][C][F][C@@H1][Ring1][#C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1] |
22,854,192 | CC(C)=CCC/C(C)=C/COc1c(OC(=O)c2ccccc2)c2cccc(OC/C=C(\C)CCC=C(C)C)c2oc1=O | [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][O][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][S][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][=C][Ring1][P][O][C][Ring2][Ring1][=C][=O] |
108,038,358 | COCCn1ncc(Cl)c1C(NN)c1cccc(C)c1I | [C][O][C][C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][Branch1][Ring1][N][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][I] |
102,265,233 | COC(=O)C1=CC(c2ccccc2)=C2C1=C1CCCC[C@@H]1[C@H]2c1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][O][=C][C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
167,171,953 | C=C(/C=C(/c1c(OC)cccc1OC)N(C)c1ccc(C(=C)N(C)CCCN(C)CCCN(C)C(=O)CN(CCC)CCN(CC)CCC)cc1C(C)C)C(=O)NC1(C(=O)C2CCC2)C2CC3CC(C2)CC1C3 | [C][=C][Branch2][#Branch1][Ring1][/C][=C][Branch1][#C][/C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][Ring2][C][C][C][C][C][N][Branch1][Ring1][C][C][C][C][C][C][=C][Ring2][Ring2][Ring1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#C][C][Ring1][#Branch1] |
103,347,698 | COc1cccc(CNc2cccnc2-n2cncn2)n1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][=N][Ring2][Ring1][Ring1] |
853,091 | Cc1cccc(C)c1NC(=O)Cn1cnc2cc(Cl)ccc2c1=O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O] |
31,927,655 | CN1C(=O)N(CC(=O)Nc2nnc(SCc3ccccc3)s2)C(=O)C12CCCCC2 | [C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][C][C][C][C][C][Ring1][=Branch1] |
110,123,476 | Cc1ccn(CCC(=O)N(C)CC2(O)CCCN(c3cnccn3)C2)n1 | [C][C][C][=C][N][Branch2][Ring1][P][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][N][=Ring2][Ring1][=Branch2] |
108,329,957 | CNC(C)c1ccc(F)cc1-c1cn(C)nc1C(C)(C)C | [C][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
111,842,521 | C=CCSCCNC(=NCC(=O)N(C)C)NC1CC2CCC1C2.I | [C][=C][C][S][C][C][N][C][=Branch1][N][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1].[I] |
96,450,796 | CCOC[C@@H]1CCCN(c2cncc(Br)c2)C1 | [C][C][O][C][C@@H1][C][C][C][N][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=N] |
44,355,287 | NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O | [N][C][Branch1][C][N][=N][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][=Branch1][=O] |
108,062,529 | CCCNC(c1sc(C)nc1C)C1CCCC(C)C1 | [C][C][C][N][C][Branch1][N][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] |
153,582,760 | CCCn1nc(-c2cnc(OCC(F)(F)F)nc2)ccc1=O | [C][C][C][N][N][=C][Branch2][Ring1][Branch1][C][=C][N][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][C][=C][C][Ring2][Ring1][C][=O] |
126,081,562 | COc1ccc(-n2nc(C(=O)N/N=C/c3ccccc3OC)c(C)c(C#N)c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N] |
143,893,271 | C#CNCC(=O)O.CC(N)C(=O)P.CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(NP)C(=O)O.O=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCCCC1 | [C][#C][N][C][C][=Branch1][C][=O][O].[C][C][Branch1][C][N][C][=Branch1][C][=O][P].[C][C][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Ring1][N][P][C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1] |
115,352,647 | CCC(Nc1cnn(CC(N)=O)c1)C(=O)O | [C][C][C][Branch1][P][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Ring1][=Branch2][C][=Branch1][C][=O][O] |
115,819,523 | OC(c1cc(Br)ccc1Cl)C1CCc2cccnc21 | [O][C][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] |
156,681,771 | COC1(C(C)(C)C)CC2CN(C(C)=O)CC2C1 | [C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][Branch2][C][Ring1][#C] |
61,138,857 | CCn1cc(S(=O)(=O)N2CC(O)CC2C(N)=O)c(N)n1 | [C][C][N][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][N][=N][Ring2][Ring1][C] |
142,619,538 | C[C@H]1NC(=O)c2c1ccc(F)c2NC1=C(N)C(=O)C1 | [C][C@H1][N][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][Branch1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1] |
159,437,265 | Cc1cc2c(cc1C)CC(C(C[N+](=O)[O-])c1ccccc1)=C2 | [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][C][Branch2][Ring1][C][C][Branch1][#Branch1][C][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] |
166,989,592 | CS/C(=N\N(C)C=O)N1CCN(C(C)c2ccc3c(c2)OCC3)CC1 | [C][S][/C][=Branch1][Branch2][=N][\N][Branch1][C][C][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][C][C][Ring1][P] |
115,016,184 | OCc1cnnn1C1CCCNC1 | [O][C][C][=C][N][=N][N][Ring1][Branch1][C][C][C][C][N][C][Ring1][=Branch1] |
2,468,259 | CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C | [C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][C] |
115,335,615 | CCCN1CCC(NC2CCOC2C)CC1 | [C][C][C][N][C][C][C][Branch1][#Branch2][N][C][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][=N] |
167,888,028 | O=C(NC1[C@@H]2C[C@@H]2[C@H]2C[C@@H]12)C(=O)N1CCC[C@H](C(=O)O)C1 | [O][=C][Branch1][#C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2] |
113,286,895 | COc1ccc2nc(CCl)n(C3CCCC3)c2n1 | [C][O][C][=C][C][=C][N][=C][Branch1][Ring1][C][Cl][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N][=N][Ring1][S] |
7,648,987 | CCOCCCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nnc1-c1ccncc1 | [C][C][O][C][C][C][N][C][Branch2][Ring1][Ring2][S][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][Branch1][C][C][C][=N][N][=C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1] |
146,407,205 | c1ccc2c(c1)oc1cc3c4ccccc4n(-c4ccc5c(c4)oc4ccc(-c6cccc7c6c6cc8oc9ccccc9c8cc6n7-c6ccc7sc8ccccc8c7c6)cc45)c3cc12 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][Ring1][=N][N][Ring1][S][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring2][#Branch1][Ring2][Ring2][O][C][=Ring2][Branch1][#Branch1][C][=C][Ring2][Branch1][O][Ring2][Branch1][#C] |
90,869,667 | CCCCCCCCCCC=CCCCCCCCCCCN | [C][C][C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][C][C][N] |
28,636,245 | COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][O][C] |
160,578,208 | CCC(=O)CCCCCN(C)C(=O)c1ccc(Nc2c(C)cccc2C)cc1.CNC(=O)CCCCCCN(C)C(=O)c1ccc(N(c2ccccc2)c2ncccc2C)cc1.CNC(=O)CCCCCCN(C)C(=O)c1ccc(N(c2ccccc2)c2ncccn2)cc1.CNC(=O)CCCCCCN(C)C(=O)c1ccc(Nc2c(C)cc(C)cc2C)cc1.CNC(=O)CCCCCCN(C)C(=O)c1ccc(Nc2c(C)cccc2Cl)cc1.CNC(=O)CCCCCCN(C)C(=O)c1ccccc1Nc1c(C)cccc1C.CNC(=O)CCCCCCNC(=O)c1ccc(N(c2ncccn2)c2c(C)cccc2C)cc1.CNC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2C)nc1 | [C][C][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring1][#C].[C][N][C][=Branch1][C][=O][C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2].[C][N][C][=Branch1][C][=O][C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1].[C][N][C][=Branch1][C][=O][C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][Ring1][S].[C][N][C][=Branch1][C][=O][C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C].[C][N][C][=Branch1][C][=O][C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C].[C][N][C][=Branch1][C][=O][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1].[C][N][C][=Branch1][C][=O][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Ring2][Ring1][Ring2] |
4,072,297 | CCOc1ccc(C(=O)NCCCN(C)CCCN(C)Cc2ccccc2)cc1Br | [C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][Br] |
121,318,325 | O=C(O)c1ccn2c(C3CC3)ccnc12 | [O][=C][Branch1][C][O][C][C][=C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=N][C][=Ring1][N][Ring1][=Branch2] |
153,837,980 | Nc1cc([N+](=O)[O-])cc(C(=O)Nc2ccc3ncsc3c2)c1N1CCNCC1 | [N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][N][C][C][N][C][C][Ring1][=Branch1] |
10,049,391 | CCOC(=O)[C@@]12C(=O)C(=O)N[C@]1(c1ccccc1)[C@@]1(O[Si](C)(C)C)c3ccccc3C[C@@H]21 | [C][C][O][C][=Branch1][C][=O][C@@][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@][Ring1][#Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][#Branch2][O][Si][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][O][Ring1][=C] |
740,662 | CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)CC(=O)N1 | [C][S][C][=C][Branch1][Ring1][C][#N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][S] |
19,328,722 | NC(=O)COc1ccc(-c2noc(-c3ccnn3COc3ccc(Cl)cc3)n2)cc1 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][S][C][=N][O][C][Branch2][Ring1][Branch1][C][=C][C][=N][N][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] |
85,964,412 | CCCCCCCCCCCCOc1cc(C(=O)O)cc(OCCCCCCCCCCCC)c1O | [C][C][C][C][C][C][C][C][C][C][C][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=C][O][C][C][C][C][C][C][C][C][C][C][C][C][=C][Ring2][Ring1][=Branch1][O] |
62,646,073 | CCC(CC#N)NS(=O)(=O)c1ccc(CCCl)cc1 | [C][C][C][Branch1][Ring2][C][C][#N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][C][Cl][C][=C][Ring1][=Branch2] |
16,480,514 | CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][S] |
102,409,722 | CN(C)Cc1cc(/C=N\O)cc(CN(C)C)c1 | [C][N][Branch1][C][C][C][C][=C][C][Branch1][Ring2][/C][=N][\O][=C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][=N] |
141,756,589 | O=S(=O)(Nc1ccc(OC(F)(F)F)cc1Br)C1CC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Br][C][C][C][Ring1][Ring1] |