CID
int64 8
172M
| SMILES
large_stringlengths 1
3.78k
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stringlengths 3
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92,454,738 | Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2c3ccccc3C[C@@H]2C)ccc1Cl | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][C][Cl] |
126,929,399 | O=c1ccc(-c2cccnc2)nn1CC1CN(S(=O)(=O)N2CCCCCC2)C1 | [O][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][N][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=C] |
117,283,038 | COc1cc(CCC=O)cc(C)c1C | [C][O][C][=C][C][Branch1][Branch1][C][C][C][=O][=C][C][Branch1][C][C][=C][Ring1][O][C] |
88,160,550 | CCP=[Pd] | [C][C][P][=Pd] |
112,270,881 | C#CCCCCNC(=O)NCC(O)Cc1ccccc1 | [C][#C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
145,448,150 | C[C@H]1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1C#CC1CC1 | [C][C@H1][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][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][#C][C][C][C][Ring1][Ring1] |
103,921,695 | CCc1c(C(C)NCC(O)C(F)F)oc2ccccc12 | [C][C][C][=C][Branch1][S][C][Branch1][C][C][N][C][C][Branch1][C][O][C][Branch1][C][F][F][O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] |
95,769,804 | COc1ccc([N+](=O)[O-])c(C(=O)N[C@@H](c2ncccc2C)C(C)C)c1 | [C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] |
161,220,875 | CC(F)(F)C(F)(F)OCC(F)(F)C(F)(F)OCC1COC(=O)O1.CC(F)(F)C(F)(F)OCC(F)(F)COCC1COC(=O)O1.CC(F)(F)CCOCC1COC(=O)O1.COC(F)(COCC1COC(=O)O1)C(F)(F)F.F.F.O=C1OCC(COC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)O1.O=C1OCC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)O1.O=C1OCC(COCC(F)(F)C(F)F)O1.O=C1OCC(COCC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)O1.O=C1OCC(COCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)O1.O=C1OCC(COCC(F)(OCC(F)(F)C(F)F)C(F)(F)F)O1.O=C1OCC(COCCC(F)(F)C(F)(F)C(F)(F)F)O1 | [C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][O][C][C][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1].[C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][O][C][C][Branch1][C][F][Branch1][C][F][C][O][C][C][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1].[C][C][Branch1][C][F][Branch1][C][F][C][C][O][C][C][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1].[C][O][C][Branch1][C][F][Branch1][=C][C][O][C][C][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F].[F].[F].[O][=C][O][C][C][Branch2][Ring2][S][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch2][Ring1][Branch2][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][O].[O][=C][O][C][C][Branch2][Ring1][=C][C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][O][Ring2][Ring1][Ring2].[O][=C][O][C][C][Branch1][S][C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][O][Ring1][=C].[O][=C][O][C][C][Branch2][Ring2][#Branch2][C][O][C][C][Branch1][C][F][Branch2][Ring1][Branch2][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][=Branch2].[O][=C][O][C][C][Branch2][Branch1][P][C][O][C][C][Branch1][C][F][Branch2][Ring2][#C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch2][Ring1][Branch2][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring2][Ring1].[O][=C][O][C][C][Branch2][Ring1][S][C][O][C][C][Branch1][C][F][Branch1][#C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][=Branch1].[O][=C][O][C][C][Branch2][Ring1][O][C][O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Ring1] |
155,669,205 | CN(CCOc1cccnc1CC(=O)Nc1nc(-c2ccc3ncn(C)c3c2)c(-c2ccc(F)cc2)nc1N)C(=O)OC(C)(C)C | [C][N][Branch2][Branch1][O][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][P][C][=C][C][=C][N][=C][N][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
163,120,523 | COc1cc(/C(=C/C(=O)CC(=O)C[C@H]2C=C[C@H]3C4(CCCC4)[C@H](NC[C@H](C)O)C[C@@]3(C[C@H]3[C@@H]4CCNC[C@@H]4C[C@@H]4C=CCN[C@@H]34)C2)CO)c(CC2=CNC(N)C=C2CCc2cccc(CCc3ccccc3)c2)cc1O | [C][O][C][=C][C][Branch2][=Branch1][=Branch2][/C][=Branch2][=Branch1][Ring1][=C][/C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C@H1][C][=C][C@H1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C@H1][Branch1][Branch2][N][C][C@H1][Branch1][C][C][O][C][C@@][Ring1][=C][Branch2][Ring1][=Branch1][C][C@H1][C@@H1][C][C][N][C][C@@H1][Ring1][=Branch1][C][C@@H1][C][=C][C][N][C@@H1][Ring1][=C][Ring1][=Branch1][C][Ring2][Ring1][P][C][O][=C][Branch2][Ring2][Ring1][C][C][=C][N][C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Ring2][=Branch1][=Branch2][O] |
113,450,971 | COC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)c(Br)o1 | [C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][=C][Branch1][C][Br][O][Ring1][#Branch2] |
309,852 | Nc1ncnc(N)c1NC(=O)c1ccc(CCCCc2ccccc2)cc1 | [N][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] |
60,589,158 | O=C(NC1(c2ccc(F)cc2)CCCC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 | [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N][C][C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][S] |
155,758,463 | Cn1c(=O)c2c(c3cc([N+](=O)[O-])ccc31)N[C@@H](C1CC1)CCS2 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring1][=C][N][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][S][Ring2][Ring1][Ring1] |
111,396,005 | CCNC(=NCC(=O)N1CCN(c2ccccc2)CC1)NCCc1cccc(F)c1 | [C][C][N][C][=Branch2][Ring1][=Branch2][=N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
167,418,147 | CC[C@H]1C(c2cnc(-c3ncc(C#CC4CCC(CN(C)C5CCC6(CC5)CC(Nc5cccc7c5C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)CC4)c4cc(C(N)=O)c(OC)cc34)o2)NC(=O)[C@H]1F | [C][C][C@H1][C][Branch2][Branch2][#C][C][=C][N][=C][Branch2][Branch2][Ring2][C][=N][C][=C][Branch2][=Branch1][#Branch1][C][#C][C][C][C][C][Branch2][Branch1][=Branch2][C][N][Branch1][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch2][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=C][=O][C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring2][=Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Branch1][#Branch1][Ring1][O][O][Ring2][Branch1][N][N][C][=Branch1][C][=O][C@H1][Ring2][=Branch1][C][F] |
68,618,451 | CC[C@@H](Cn1nc(C)cc1C)C(=O)N[C@@H](CNC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C | [C][C][C@@H1][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] |
106,023,995 | CCCCC(CCC)NC(=O)c1cc(S)ccc1Cl | [C][C][C][C][C][Branch1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][S][=C][C][=C][Ring1][#Branch1][Cl] |
127,022,735 | O=C(NC1CCC1)[C@H]1CCS(=O)(=O)[C@@H]2CN(CCc3ccccc3)C[C@H]12.O=C(O)C(F)(F)F | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][Ring1][=N].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] |
136,991,666 | CCn1c(-c2nc[nH]c2C(=O)O)nc2cc(OC)ccc21 | [C][C][N][C][Branch1][=N][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][O][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring2][Ring1][Ring1] |
111,190,133 | CCNC(=NCC(c1ccco1)N(C)C)NC1CCC(O)CC1.I | [C][C][N][C][=Branch2][Ring1][C][=N][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1].[I] |
79,205,162 | CC(O)CCC(=O)NCc1cccc(NC(=O)C(C)C)c1 | [C][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][N] |
124,903,170 | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]3C[C@H](O)[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@]12F | [C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@H1][C][C@H1][Branch1][C][O][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C@][Ring1][O][Branch1][C][C][C][C@H1][Branch1][C][O][C@][Ring1][P][Ring2][Ring1][#Branch2][F] |
63,261,106 | NC1(C(=O)NC(CO)Cc2ccccc2)CCCCC1 | [N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] |
43,797,935 | Cc1nccn1C(C)C(=O)c1ccccc1 | [C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
114,909,199 | O=C(O)C1CNCCN1C(=O)c1ccc(C(F)(F)F)cn1 | [O][=C][Branch1][C][O][C][C][N][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] |
167,624,908 | Cc1ccc2c(c1)S(=O)(=O)Nc1cc(O)ccc1-2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][=C] |
169,307,486 | CCCN(C)CC1CCCCOC1 | [C][C][C][N][Branch1][C][C][C][C][C][C][C][C][O][C][Ring1][#Branch1] |
146,269,109 | O=C(CSc1nc2nccnc2c(=O)n1CCc1cccc(F)c1)Nc1nc(-c2ccc(F)cc2)cs1 | [O][=C][Branch2][Ring1][P][C][S][C][=N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N] |
128,985,887 | CC(C)c1noc(C(NC(=O)c2cc(C#N)c[nH]2)C2CCOCC2)n1 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] |
61,008,990 | CCCN(CCSc1cc(Cl)ccc1Cl)CC(=O)O | [C][C][C][N][Branch1][S][C][C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][=Branch1][C][=O][O] |
166,791,584 | CCSc1cccnc1-c1nc2ccccc2o1 | [C][C][S][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
146,244,696 | CN1CC(CNc2cccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)c2)C1 | [C][N][C][C][Branch2][Branch1][Branch1][C][N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][Ring1][Ring2][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][S] |
43,617,775 | COC(=O)CCSCCc1nc2ccc(N)cc2[nH]1 | [C][O][C][=Branch1][C][=O][C][C][S][C][C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] |
172,298,864 | CN1C(=O)Cc2ccc(OC3CC4(C3)CN(CCCc3cc5nncn5cc3F)C4)cc21 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring2][Ring2][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][N][Branch2][Ring1][C][C][C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=C][Ring1][=Branch2][F][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][Ring2][Ring1][#C] |
171,758,875 | C[C@H]([O-])CN1CCN(C[C@H](C)O)CCN(CP(=O)([O-])c2ccccc2)CC1.[Fe+3] | [C][C@H1][Branch1][C][O-1][C][N][C][C][N][Branch1][#Branch1][C][C@H1][Branch1][C][C][O][C][C][N][Branch1][P][C][P][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1].[Fe+3] |
46,998,270 | CCCCC(=O)Nc1ccc(C)cc1NC(=O)[C@@H](O)c1ccccc1 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
58,120,505 | CC1CCC(COC2CCCCO2)CC1 | [C][C][C][C][C][Branch1][O][C][O][C][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C] |
115,755,526 | CCN(CCCO)S(=O)(=O)c1cnc[nH]1 | [C][C][N][Branch1][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][NH1][Ring1][Branch1] |
6,150,964 | COC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)o2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][Ring1][/C][=C][/C][=Branch1][C][=N][N][N][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][C][Ring1][=C][=N][C][Ring2][Ring1][Ring1][=O][O][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S] |
6,884,807 | COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1Br | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][/C][=N][/N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Br] |
105,894,052 | COCCC(C)(C)Cn1c(C(C)Cl)nc2cc(Cl)cnc21 | [C][O][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][=Branch1][C][Branch1][C][C][Cl][=N][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][Ring1][=N] |
170,823,877 | O=Cc1ccc(C(O)C(O)C(=O)O)c(F)c1 | [O][=C][C][=C][C][=C][Branch1][=C][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][F][=C][Ring1][=C] |
107,832,418 | O=C(NCCC(O)C(=O)O)c1ccc2c(c1)OCCCO2 | [O][=C][Branch1][=N][N][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] |
136,320,703 | Cc1nc(CNC(=O)OC(C)(C)C)[nH]c(=O)c1CN | [C][C][N][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][S][C][N] |
153,373,167 | C=C/C=C1/CC[C@@H](c2ccccc2)O/C1=C/C | [C][=C][/C][=C][/C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][/C][Ring1][N][=C][/C] |
125,032,329 | CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)OC(=O)C[C@]4(C)[C@@H]3CC[C@@]21C | [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C@@H1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C@][Ring1][=Branch2][Branch1][C][C][C@@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][Branch1][C] |
24,851,580 | CCCc1cccc2c(C3=C(Br)C(=O)NC3=O)c(-c3ccc(OC)cc3)[nH]c12 | [C][C][C][C][=C][C][=C][C][C][Branch1][#C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1] |
159,276,677 | Cc1nc(-c2cnn(C)c2C(=O)CO)sc1C.Cc1nc(-c2cnn(C)c2C(=O)[O-])sc1C.Cl.Cn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)CO.Cn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)O.NC1CCn2cc(-c3ccccc3)nc2C1.[Na+] | [C][C][N][=C][Branch1][P][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][O][S][C][=Ring1][#C][C].[C][C][N][=C][Branch1][S][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][O-1][S][C][=Ring1][=C][C].[Cl].[C][N][N][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Branch1][C][Cl][S][Ring1][=Branch2][=C][Ring1][=C][C][=Branch1][C][=O][C][O].[C][N][N][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Branch1][C][Cl][S][Ring1][=Branch2][=C][Ring1][=C][C][=Branch1][C][=O][O].[N][C][C][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][Ring1][#C].[Na+1] |
67,478,901 | COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(OC)C(F)(F)F)cc45)C3)CC2)cn1 | [C][O][C][=C][C][=C][Branch2][=Branch1][Ring2][C][Branch1][C][O][C][C][C][Branch2][Branch1][Branch1][N][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=N][N][Branch1][C][C][C][=C][C][=C][Branch1][P][C][Branch1][C][F][Branch1][Ring1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][C][Ring1][=C][C][Ring2][Ring1][O][C][C][Ring2][Ring2][C][C][=N][Ring2][Ring2][Branch2] |
5,103,352 | Brc1ccc(-n2cc(-c3ccccc3)c3c(NCCC4=CCCCC4)ncnc32)cc1 | [Br][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][#C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] |
120,311,392 | Cc1ccc(CCC(=O)NCC(=O)Nc2ccc(OCCN)cc2)cc1.Cl | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][O][C][C][N][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2].[Cl] |
20,575,464 | C=C(Cl)C1(C(=O)O)CCCCC1 | [C][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][=Branch2] |
2,770,738 | Cl.O=C(CCNCCO)c1ccccc1 | [Cl].[O][=C][Branch1][#Branch1][C][C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
132,118,011 | CC(C)(C)OC(=O)N1C(=O)CCC(c2ccc(OCCOC3CCCCO3)cc2)C1=O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][O][C][C][O][C][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][S][C][Ring2][Ring1][#Branch1][=O] |
101,960,586 | Cc1cc(O)c(N([O])c2ccccc2)c(C)c1C | [C][C][=C][C][Branch1][C][O][=C][Branch1][=N][N][Branch1][C][OH0][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][S][C] |
8,242,216 | COc1ccc(Cl)cc1CC(=O)N[C@@H](C)c1cc2ccccc2o1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
90,468,603 | CNC1CCN(c2nc3ccccc3c3[nH]ccc23)C1 | [C][N][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1][C][=C][C][Ring1][=N][=Ring1][Branch1][C][Ring2][Ring1][C] |
11,244,795 | CC(=O)c1cc2cccc(OC(c3ccccc3)c3ccccc3)c2o1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] |
52,929,697 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)O | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O] |
139,785,510 | CCCCCCCCCCCCCCC(CCS)C(=O)O[Sn](CCCC)(CCCC)OC(=O)C(CCS)CCCCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C] |
57,827,884 | C=CCOC(=O)N1C(=O)CN([C@@H](C)c2ccccc2)[C@H]1c1c(Cl)cccc1Cl | [C][=C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] |
133,687,663 | OCC1O[C@@H](O)C(O)[C@H](OCc2ccccc2)[C@H]1O | [O][C][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][O] |
26,773,462 | COc1ccc(OC)c(C(=O)c2oc3cc(NC(=O)c4ccccc4OC)ccc3c2C)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] |
71,718,211 | OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc(Br)cc1 | [O][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2][C][Ring1][Ring2][C][Branch1][=Branch1][C][Ring1][#Branch1][Ring1][#Branch2][N][Ring1][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
7,841,957 | Cc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2] |
30,888,518 | CCN(Cc1ccc(OC)c(OC)c1)C(=O)CCc1nnc(-c2ccsc2)o1 | [C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2] |
100,704,219 | CCCCOc1c(C)cc(NC(=O)C2(OC)CCCCC2)cc1C | [C][C][C][C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C] |
70,339,520 | CC(=O)Oc1cccc(C23CCN(CC4CC4)CC2CC[C@H](N(CC(C)C)C(=O)c2ccccc2)C3)c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch2][Ring2][S][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][C][C@H1][Branch2][Ring1][=Branch1][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=C][Ring2][Ring1][P] |
60,646,245 | C=CCN(Cc1ccc(Cl)s1)C(C)=O | [C][=C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Branch1][C][C][=O] |
63,599,537 | Nc1cc(F)c(OCC2CC2)cc1F | [N][C][=C][C][Branch1][C][F][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][N][F] |
87,999,852 | COC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)OC(C)(C)C)c2ccccc2C(=O)OC(c2ccccc2)c2ccccc2)c2ccccc12)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)OC | [C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][=Branch1][=Branch2][C][C][=C][C][=C][Branch2][Branch1][=Branch1][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring2][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O][C] |
57,206,661 | CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1nncs1)N(C=O)OC1CCCCO1 | [C][C][C@@H1][Branch2][Branch1][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring2][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][N][Branch1][Ring1][C][=O][O][C][C][C][C][C][O][Ring1][=Branch1] |
70,884,446 | CC[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC)C3C(O)C12 | [C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring2][C][S][C][C][Ring1][#C][C][Branch1][C][O][C][Ring2][Ring1][#C][Ring2][Ring1][=Branch1] |
162,601,432 | CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(C(=O)NNC(=O)CC3=NC3)nc2s1 | [C][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][N][=C][Branch1][P][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=N][C][Ring1][Ring1][N][=C][Ring2][Ring1][=N][S][Ring2][Ring1][S] |
115,344,672 | Nc1ccc(/C=C/C(=O)NCc2sccc2Br)cc1 | [N][C][=C][C][=C][Branch1][P][/C][=C][/C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][Br][C][=C][Ring2][Ring1][C] |
60,202,325 | CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O | [C][C][Branch1][C][C][C][C@H1][Branch2][=Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][Branch1][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][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
158,925,660 | [2H]C([2H])([2H])C1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5ncc(OC)c6ccccc56)CN4C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)[C@H](CC)C[C@H](C)CC/C=C\[C@@H]2C3)CC1 | [2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch2][Branch2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C@][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Ring1][Ring2][O][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][N][Ring2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C@H1][Branch1][Ring1][C][C][C][C@H1][Branch1][C][C][C][C][/C][=C][\C@@H1][Ring2][Ring2][#C][C][Ring2][Ring2][S][C][C][Ring2][Branch1][=Branch2] |
118,681,597 | COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)OC | [C][O][C][C@H1][N][Branch2][Ring2][=N][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][N][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2][C][C@@H1][C][C@@][Ring1][Ring1][Ring2][Ring1][S][C][=Branch1][C][=O][O][C] |
167,562,213 | [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c5oc6c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c([2H])c([2H])c6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4oc5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c([2H])c([2H])c5c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4oc5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c([2H])c([2H])c5c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].[2H]c1cc2c(oc3c([2H])c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c32)c([2H])c1-c1c([2H])c([2H])c([2H])c([2H])c1[2H] | [2H][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch2][#Branch2][#Branch1][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch2][Branch2][P][C][=C][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Ring1][#Branch2][=C][Branch2][Branch1][P][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring1][#Branch2][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch1][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring2][Branch1][Ring2][Ring1][#Branch2][C][Branch1][C][2H][=C][Ring2][Branch1][=N][2H][C][Branch1][C][2H][=C][Ring2][=Branch1][#Branch1][2H].[2H][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch2][#Branch2][Branch1][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring1][#Branch2][C][=C][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Ring1][#Branch2][=C][Branch2][Branch1][P][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring1][#Branch2][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch1][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring2][Branch1][Ring2][Ring1][#Branch2][C][Branch1][C][2H][=C][Ring2][=Branch1][#Branch1][2H].[2H][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch2][#Branch2][Branch1][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring1][#Branch2][C][=C][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Ring1][#Branch2][=C][Branch2][Branch1][P][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring1][#Branch2][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch1][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring2][Branch1][Ring2][Ring1][#Branch2][C][Branch1][C][2H][=C][Ring2][=Branch1][#Branch1][2H].[2H][C][=C][C][=C][Branch2][=Branch2][Branch1][O][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch2][#Branch1][N][C][=C][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Ring1][#Branch2][=C][Branch2][Ring2][N][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring1][#Branch2][2H][=C][Ring2][Ring1][Ring2][2H][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring2][Ring2][O][Ring1][#Branch2][=C][Ring2][Branch1][Ring2][Ring2][Branch1][#Branch1][C][Branch1][C][2H][=C][Ring2][Branch1][N][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Ring1][#Branch2][2H] |
167,837,893 | CN(C)c1ncccc1C(=O)Nc1nnc(-c2ccccn2)s1 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O] |
145,171,645 | C/C=N\N=C/CC.CC.CCc1ccc(OC(C)F)c(CN2c3cc(-c4cnc(N5CCN(C(=O)C(C)CC)[C@@H](CC)C5)nc4)ccc3C(=O)C2CC)c1 | [C][/C][=N][\N][=C][/C][C].[C][C].[C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][F][C][Branch2][Branch1][=N][C][N][C][=C][C][Branch2][Ring2][Branch1][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C@@H1][Branch1][Ring1][C][C][C][Ring1][=C][N][=C][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][=C][C][C][=C][Ring2][Ring2][O] |
170,605,920 | COOC(=O)C(CC(C)C)NC(=O)OC1(C)CC2CC(C)CC(NCC(=O)N3Cc4ccc(F)cc4C3)(C2)C1 | [C][O][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][Branch1][Branch1][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2] |
109,288,836 | COc1ccc(NC(=O)c2cnc(N3CCCC(C)C3)cn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][N][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=N][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] |
65,298,723 | COC(=O)C(C)(C)CC(N)c1ccc2c(c1)CCCC2 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] |
125,922,954 | CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(I)c3OCc3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][S][/C][=Branch2][Ring1][=N][=C][\C][=C][C][Branch1][C][Br][=C][C][Branch1][C][I][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C@H1][Ring2][Ring2][C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2] |
170,097,066 | COc1cccc(N(Cc2ccc(C(=O)NOI)cc2)C(=O)N2CCOCC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][N][O][I][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][O] |
22,423,791 | CCc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc5c(c4)OCCO5)C3C2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C] |
54,063,206 | CCCCCCCCCCCCCCCCC=COCC(O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][O][C][C][Branch1][C][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O] |
108,980,483 | O=C(N1CCCCCC1)C1(C(=O)N(Cc2ccccc2)c2ccccc2)CC1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] |
9,669,536 | Cc1ccc2c(Cl)c(C(=O)N/N=C/c3ccccc3I)sc2c1 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][P][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][I][S][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] |
60,313,560 | COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2cccc(O)c2)CC1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][=C] |
65,853,408 | CNC(Cc1cc(C)nn1C)c1ncccn1 | [C][N][C][Branch1][=N][C][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=N][C][=C][C][=N][Ring1][=Branch1] |
24,909,630 | CCCc1ncc2c(n1)CCN(CC1=C(C)CCCC1(C)C)C2 | [C][C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][Branch1][P][C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Ring1][P] |
10,352,769 | C=C(C)CCC[CH-]C#C[Si](C)(C)C.[Li+] | [C][=C][Branch1][C][C][C][C][C][CH1-1][C][#C][Si][Branch1][C][C][Branch1][C][C][C].[Li+1] |
147,956,991 | CC(C)(C)OC(=O)N1CC2CCC(C1)C21C[C@@H]([C@@H]2c3ccccc3-c3cncn32)[C@H]1O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][Ring1][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][Ring1][Branch1][Ring1][N][C@H1][Ring1][S][O] |
31,885,723 | Cc1ccc(F)cc1NC(=O)CCCOc1ccc2c(c1)CCC(=O)N2 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] |
113,367,958 | CCCNc1cc(NCC2(C)CCCO2)ccn1 | [C][C][C][N][C][=C][C][Branch1][=N][N][C][C][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][C][=N][Ring1][=C] |
118,686,050 | CC(CO)C(O)(CO)C(O)CO | [C][C][Branch1][Ring1][C][O][C][Branch1][C][O][Branch1][Ring1][C][O][C][Branch1][C][O][C][O] |