CID
int64 8
172M
| SMILES
large_stringlengths 1
3.78k
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stringlengths 3
9.88k
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53,219,861 | Cc1ccc(C)c(-c2cc(O)cc(C#N)c2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][C][=C][C][Branch1][C][O][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][=C][Ring1][S] |
106,993,098 | COCC(C)OCC(O)CSC(=N)N | [C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][O][C][S][C][=Branch1][C][=N][N] |
86,661,132 | Cn1cc(/C(CC(c2cccc(C(=O)NCCO)c2)c2ccc(Cl)cc2F)=N\O)ccc1=O | [C][N][C][=C][Branch2][Ring2][#Branch2][/C][Branch2][Ring2][Ring2][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][\O][C][=C][C][Ring2][Ring1][#C][=O] |
129,803,335 | O=C(C(c1ccccc1Cl)n1cncn1)C(c1ccccc1Cl)n1cncn1 | [O][=C][Branch2][Ring1][Ring2][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=N][C][=N][Ring1][Branch1] |
70,081,092 | CC(NS(=O)(=O)c1ccsc1)c1ccccc1 | [C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
63,390,198 | ClCCC1CCCN(c2nc3ccccc3[nH]2)C1 | [Cl][C][C][C][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] |
130,055,107 | COc1cccc([C@@H](N)C2CCC2)c1F | [C][O][C][=C][C][=C][C][Branch1][O][C@@H1][Branch1][C][N][C][C][C][C][Ring1][Ring2][=C][Ring1][N][F] |
65,678,766 | CCCC1(C(=O)O)CCN(C(=O)NC2CC=CCC2)C1 | [C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][P] |
69,631,529 | O=C(O)c1ccc(NCc2nc(-c3ccc(C(=O)Nc4ccc(C5CCCCC5)cc4)cc3)cs2)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][P][N][C][C][=N][C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][=C][S][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][C] |
81,395,368 | CCOc1cccc(N)c1C(=O)Nc1ccc(C)cc1F | [C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F] |
25,287,772 | COc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2ccc(C)cc2)CC1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1][=O] |
16,548,714 | CC(C)(C)c1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch2] |
83,005,769 | CC(C)Oc1cc(NC2CCCCC2C)ccc1[N+](=O)[O-] | [C][C][Branch1][C][C][O][C][=C][C][Branch1][O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1] |
135,306,692 | CC(C)(C)S(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1 | [C][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
80,830,655 | CCCNc1ncnc(NCC(O)C2CC2)c1CC | [C][C][C][N][C][=N][C][=N][C][Branch1][N][N][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][=C][Ring1][=N][C][C] |
7,248,880 | CCOc1cc2c(cc1OCC)[C@H](c1ccccc1C(F)(F)F)CC(=O)N2 | [C][C][O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][C][C][C@H1][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] |
170,600,202 | CC.Cc1nc2n(n1)-c1cc(F)cc(N)c1N(C)C2 | [C][C].[C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][N][=C][Ring1][Branch2][N][Branch1][C][C][C][Ring1][=C] |
130,848,652 | CCNC(CC)C(C)(C)O | [C][C][N][C][Branch1][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][O] |
171,130,613 | O=C(C=Cc1cc(F)ccc1F)N1CCn2nc3c(c2C1)CCC3 | [O][=C][Branch1][#C][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][C][N][N][=C][C][=Branch1][#Branch1][=C][Ring1][Branch1][C][Ring1][=Branch2][C][C][C][Ring1][#Branch1] |
112,886,738 | CN(c1ccccc1)c1nccc(NCC2CCCO2)n1 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=N][Ring1][=N] |
43,387,526 | Cc1ccc(C(=O)NCC(=O)NCC(=O)O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][P][C] |
140,525,768 | CCN(CC)c1cc(C)cc(N(c2cccc3c2C2(OC(=O)c4ccccc42)c2ccccc2O3)C(F)(F)F)c1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][Ring1][N][Branch2][Ring2][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring2][Ring1] |
136,940,345 | CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(C(=O)O)cc1 | [C][S][C][=N][N+1][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] |
66,141,656 | Cc1cc(C(O)c2cncn2C2CC2)cs1 | [C][C][=C][C][Branch1][P][C][Branch1][C][O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][#C] |
1,923,492 | N#C[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCOCC1 | [N][#C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] |
80,066,921 | COc1ccc(Cc2nc(CCCN)n[nH]2)cn1 | [C][O][C][=C][C][=C][Branch1][#C][C][C][=N][C][Branch1][Branch1][C][C][C][N][=N][NH1][Ring1][=Branch2][C][=N][Ring1][S] |
24,789,088 | CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)/C(=C/N1CCCCC1)C(=O)N2 | [C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][#Branch2][=C][/N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C] |
142,833,778 | CC[C@@H](C=O)NC(=O)CC(C)(C)C | [C][C][C@@H1][Branch1][Ring1][C][=O][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] |
59,720,383 | CCCCCCCCCCCCC1c2cc(-c3ccc(CCCCCC)s3)ccc2-c2cc3c(cc21)c1ccc(-c2ccc(-c4ccc(-c5ccc6c7cc8c(cc7n(CCCCCCCCCCCC)c6c5)c5ccc(-c6ccc(CCCCCC)s6)cc5n8CCCCCCCCCCCC)s4)s2)cc1n3CCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][C][C][C][C][C][S][Ring1][O][=C][C][=C][Ring1][P][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2][C][=C][C][=C][Branch2][Branch2][=Branch1][C][=C][C][=C][Branch2][#Branch1][O][C][=C][C][=C][Branch2][=Branch1][S][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][C][C][C][C][C][S][Ring1][O][C][=C][Ring1][P][N][Ring2][Ring2][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][S][Ring2][Branch1][N][S][Ring2][Branch1][P][C][=C][Ring2][=Branch1][#Branch1][N][Ring2][=Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C] |
146,154,049 | O=C([O-])CCCC(=O)NCCc1ccccc1.[Na+] | [O][=C][Branch1][C][O-1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[Na+1] |
66,892,399 | C=CC[C@H](Oc1cccc(Cl)c1C)C1CCNC1 | [C][=C][C][C@H1][Branch1][=C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][C][N][C][Ring1][Branch1] |
116,862,801 | CNc1cc(C#N)nc(-c2ccc3nc[nH]c3c2)n1 | [C][N][C][=C][C][Branch1][Ring1][C][#N][=N][C][Branch1][=C][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring1][P] |
81,595,790 | CCOC(=O)CN(C)c1cccnc1C(N)=S | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=S] |
142,805,242 | C/C=C(\CC)C(c1ccccc1)c1ccc(NC)cc1 | [C][/C][=C][Branch1][Ring1][\C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][N][C][C][=C][Ring1][Branch2] |
142,108,205 | NC(=O)CSc1cc[nH+]cc1 | [N][C][=Branch1][C][=O][C][S][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1] |
52,702,678 | CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2cc(F)ccc2Br)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C][=C][Ring2][Ring1][Branch2] |
133,958,687 | CCN1CCN(C(=O)C2CCCN2S(=O)(=O)c2ccc(C)s2)CC1 | [C][C][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] |
108,002,249 | Cc1cccc(C)c1C(O)c1ccc(Br)cc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
44,450,302 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O | [C][C][C@H1][Branch1][C][C][C@H1][Branch3][Ring1][Ring2][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch2][P][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch2][=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][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch2][S][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][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][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][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][S][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][C][O][C@@H1][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][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][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][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][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][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][N][=O][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][Branch2][C][C][C][=Branch1][C][=O][O][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][Branch1][C][C][C][C][=Branch1][C][=O][O] |
139,083,399 | Nc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Zn+2] | [N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1].[N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1].[O].[O].[O].[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][=Branch2].[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][=Branch2].[Zn+2] |
108,529,513 | CN(C)CCNC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1 | [C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] |
4,057,375 | CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3cccs3)C(=Nc3ccccc3)S2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N] |
80,846,070 | Nc1ncc(Br)c(NCC2CCOCC2)n1 | [N][C][=N][C][=C][Branch1][C][Br][C][Branch1][O][N][C][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][#C] |
58,294,572 | Cn1c(=O)[nH]c2cc(C(=O)N3CCCC4c5ccccc5C[C@@H]43)ccc21 | [C][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][Ring1][=N][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2] |
153,300,962 | COC(=O)[C@]1(C)CCCN1C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C | [C][O][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C] |
40,760,647 | C[C@@H](C(=O)NC(=O)NCc1ccccc1)N1CCC(c2nc3ccccc3s2)CC1 | [C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] |
113,490,273 | COc1ccccc1NC(C)(CO)CC1CCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][C][Ring1][Ring2] |
166,962,178 | c1ccc(C2=NC(c3ccc4c(c3)sc3cc(-c5cccc6oc7cc(-n8c9ccccc9c9ccccc98)ccc7c56)ccc34)=NC(c3ccccc3)N2)cc1 | [C][=C][C][=C][Branch2][#Branch1][=N][C][=N][C][Branch2][=Branch1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][Branch2][Ring2][=N][C][=C][C][=C][C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][S][Ring2][Ring2][Ring2][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Branch1][Ring1][C][=C][Ring2][Branch1][=Branch2] |
63,672,616 | CCNCCOc1ccc(F)cc1C#N | [C][C][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N] |
25,696,890 | CC[C@H](c1nnnn1CCOC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 | [C][C][C@H1][Branch1][N][C][=N][N][=N][N][Ring1][Branch1][C][C][O][C][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][O][C][C][O][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] |
69,451,011 | O=C(Nc1ncnc2sc(C(=O)O)cc12)c1ccc(F)c(Cl)c1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Ring1][N][=Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] |
129,271,010 | CN(C)/C=C1/CN(C=O)CCC1=O | [C][N][Branch1][C][C][/C][=C][/C][N][Branch1][Ring1][C][=O][C][C][C][Ring1][Branch2][=O] |
101,537,011 | C=CCCC(=O)c1c(CC=C)[nH]c(C(=O)OCC)c1C(=O)OCC | [C][=C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][C][=C][NH1][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Ring1][=N][C][=Branch1][C][=O][O][C][C] |
120,830,446 | CNC(C)CNC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1.Cl | [C][N][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][#C].[Cl] |
65,060,187 | CC(C(=O)O)N(C)C1CCCS(=O)(=O)C1 | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2] |
65,723,068 | CC(C)n1c(C2Cc3ccccc3N2)nc2cnccc21 | [C][C][Branch1][C][C][N][C][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] |
162,818,800 | CC(C)C[C@@H]1N=C(O)[C@H](C(C)C)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@@H]4CSSC[C@H](N=C(O)[C@H](C)N=C(O)[C@H]([C@@H](C)O)N=C(O)CN=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc5ccccc5)N=C(O)[C@H](CSSC[C@H](N=C(O)[C@@H]5CCCN5C1=O)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](C(C)C)C(O)=NCC(O)=N4)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C(O)[C@H]([C@@H](C)O)N=C3O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CO)C(O)=N2 | [C][C][Branch1][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][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][C][S][S][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@@H1][C][S][S][C][C@H1][Branch2][#C][#Branch2][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][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][#Branch1][Ring1][C][S][S][C][C@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring2][Branch2][O][=O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][Ring2][Branch2][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Ring2][#Branch2][=C][O][C][Branch1][C][O][=N][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][Ring1][C][O][C][Branch1][C][O][=N][Ring2][N][#Branch2] |
57,934,790 | COCCN1CCN(C(C)C)CCC1=O | [C][O][C][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][Ring1][#Branch2][=O] |
74,767,537 | COc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2OC)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Ring2][O][C] |
11,815,015 | c1cc2cc(c1)COCc1cccc(c1)COCc1cccc(c1)COCc1cccc(c1)COCc1cccc(c1)COCc1cccc(c1)COCc1cccc(c1)COCc1cccc(c1)COC2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring2][=Branch1][=Branch1] |
140,687,531 | CCCCCCc1ccsc1-c1ccnc(/C([NH-])=C/C(=N)C(F)(F)F)c1.O=CO/C=C(/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C(=C/OC=O)C(F)(F)F)ccn3)n2)c1)C(F)(F)F.[N-]=C=S.[Ru+2] | [C][C][C][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=N][C][Branch2][Ring1][C][/C][Branch1][C][NH1-1][=C][/C][=Branch1][C][=N][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C].[O][=C][O][/C][=C][Branch2][Branch1][=Branch2][/C][=C][C][=N][C][Branch2][Ring2][=N][C][=C][C][Branch1][=Branch1][/C][=C][/O][C][=O][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][S][/C][=Branch1][Branch1][=C][/O][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#C][=N][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][S][C][Branch1][C][F][Branch1][C][F][F].[N-1][=C][=S].[Ru+2] |
167,144,469 | c1ccc(-c2ccc(N(c3ccccc3)c3cc4c5cccc(-c6cccc7c6oc6ccccc67)c5oc4c4ccccc34)c3ccccc23)cc1 | [C][=C][C][=C][Branch2][=Branch1][S][C][=C][C][=C][Branch2][Branch1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][Ring1][O][C][Ring2][Ring1][=Branch1][=C][C][=C][C][=C][C][=Ring2][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring2][#C][Ring1][=Branch1][C][=C][Ring2][Branch1][Branch1] |
137,478,836 | CC/C=C\C(C)COC(=O)C(C)CCCC/C=C/CC | [C][C][/C][=C][\C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][/C][=C][/C][C] |
126,172,631 | C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc(OC)c1OC | [C][=C][C][C][=C][C][Branch2][Ring1][=N][/C][=C][\C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][S][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C] |
90,113,415 | COc1ccc2ncc(OCCN3CCC(C(N)=O)CC3)nc2c1 | [C][O][C][=C][C][=C][N][=C][C][Branch2][Ring1][Ring1][O][C][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] |
164,998,779 | CCCCc1nc2c(N)nc3ccc(N4CCN(CCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)CC4)cc3c2n1CCCCNC(=O)Nc1cccc(C#N)c1.CCCCc1nc2c(N)nc3ccc(N4CCN(CCOCCC(C)=O)CC4)cc3c2n1CCCCCCC(=O)Cc1cccc(C#N)c1 | [C][C][C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][Branch2][Ring2][=Branch2][N][C][C][N][Branch2][Ring1][=N][C][C][O][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F][C][C][Ring2][Ring1][Branch2][=C][C][Ring2][Ring1][=C][=C][Ring2][Ring2][Ring1][N][Ring2][Ring2][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2].[C][C][C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][C][O][C][C][C][Branch1][C][C][=O][C][C][Ring1][=C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][N][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] |
165,649,898 | CC1(C)[C@@H](CN)[C@@H]1c1c(O)cc(O)cc1O | [C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][C@@H1][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O] |
45,490,275 | O=c1[nH]c2cc(C(F)(F)F)ccc2n1Cc1ccco1 | [O][=C][NH1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C][C][=C][C][=C][O][Ring1][Branch1] |
54,570,986 | CCCCCN(C(=O)c1cc(OC)c(OC)cc1CCN(C)CC(O)CC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)C(C)(C)C | [C][C][C][C][C][N][Branch2][Branch1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] |
126,583,222 | CC#CCC(C)C1=NC=CC(c2ccc(-c3ccccc3)cc2)=C(CCN(C)C2CC2)C1 | [C][C][#C][C][C][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][Branch1][N][C][C][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][#Branch2] |
163,720,502 | c1ccc(-c2ccc(-c3ccc(N(c4cccc5oc6ccccc6c45)c4cccc5sc6ccccc6c45)cc3)cc2)cc1 | [C][=C][C][=C][Branch2][=Branch1][Ring1][C][=C][C][=C][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2][C][=C][C][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2][C][=C][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch1][C][=C][Ring2][Ring2][=N] |
130,641,887 | N[C@H](c1ccc(Br)cc1F)C1CC1 | [N][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1] |
80,915,028 | CCC1CCCC(Nc2cccc(NN)c2[N+](=O)[O-])C1 | [C][C][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Ring1][N][N][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][C] |
86,945,473 | CC(NC(=O)C(Oc1ccccc1)c1ccccc1)c1nc(-c2ccncc2)cs1 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O] |
58,738,588 | CC(C)c1c(Br)c(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1Br | [C][C][Branch1][C][C][C][=C][Branch1][C][Br][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][P][Br] |
132,142,432 | Cc1cc(S(=O)(=O)Nc2cscn2)ccc1N(C)C1CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F | [C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][S][C][=N][Ring1][Branch1][=C][C][=C][Ring1][#C][N][Branch1][C][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] |
358,220 | COc1ccc(C(Cl)=C(C=O)c2ccc(OC)c(OC)c2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][Cl][=C][Branch1][Ring1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C] |
43,900,786 | CCOc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCC2CCCO2)S(C)(=O)=O)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=C] |
44,099,116 | CCOc1ccc(CN2CC(c3noc(-c4ccc(OC)cc4)n3)CC2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring1][=N][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2] |
38,276,748 | CCOc1ccccc1C(=O)Nc1ccc(C)c2ncccc12 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1] |
18,519,075 | CCOc1ccc(CC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1] |
89,418 | c1ccc(CC(C2=NCCNN2)c2ccccc2)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch1][C][C][Branch1][=Branch2][C][=N][C][C][N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] |
59,530,751 | O=C(COc1ccc(Cl)cc1)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
24,829,536 | CCc1ccc(Cc2nsc3cc4c(cc23)[C@]2(OC4)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][=N][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@][Branch1][Branch1][O][C][Ring1][#Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=C][Ring2][Ring1][=N] |
102,827,800 | CCCNC(c1cc(Br)c(C)s1)C1COc2ccccc21 | [C][C][C][N][C][Branch1][=C][C][=C][C][Branch1][C][Br][=C][Branch1][C][C][S][Ring1][#Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
76,382,523 | CON=C(c1ccccc1)c1cccc(CNc2ccc(C3CC3C(=O)O)cc2)c1 | [C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][Branch1][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][Ring1][N][=C][Ring2][Ring1][Ring2] |
169,812,045 | CCc1cc(C(F)(C(C)(C)F)C(C)(P)P)cc(Cl)c1-n1cc(-c2cc(C(=O)N(CC)C3CC3)c(C#N)s2)nn1 | [C][C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][F][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][F][C][Branch1][C][C][Branch1][C][P][P][=C][C][Branch1][C][Cl][=C][Ring1][P][N][C][=C][Branch2][Ring1][N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][Ring1][Ring1][=C][Branch1][Ring1][C][#N][S][Ring1][#C][N][=N][Ring2][Ring1][Ring2] |
168,382,590 | C=C/C(=N/Nc1ccc(=O)n(CCC)c1)c1ccc(CS(C)(=O)=O)cc1F | [C][=C][/C][=Branch2][Ring1][Ring1][=N][/N][C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][=Ring1][#Branch2][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][F] |
73,963,298 | COC(=O)C(C(=O)OC)[C@H](C)[C@@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)C(N)=O | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][N][=O] |
117,859,287 | CCc1nc2ccc(Cl)cn2c1C(=O)NCc1csc(-c2ccc(OC(F)(F)F)cc2)n1 | [C][C][C][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][Ring1][S] |
108,188,010 | CCOC(=O)C1CCCC(Nc2cc(C)cnc2Cl)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][Cl][C][Ring1][#C] |
140,524,286 | CC(Cl)(c1ccccc1)C1(Br)CC(Br)(Br)C(Br)(Br)C(Br)(Br)C1(Br)Br | [C][C][Branch1][C][Cl][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Br][C][C][Branch1][C][Br][Branch1][C][Br][C][Branch1][C][Br][Branch1][C][Br][C][Branch1][C][Br][Branch1][C][Br][C][Ring1][=N][Branch1][C][Br][Br] |
170,098,939 | COc1ccc(COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3c(C)ccc(OC/C(N)=C/N(N)C(C)C)c3[C@H]2CN2Cc3ccccc3C2=O)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][=Branch1][=Branch1][C][O][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][C][=C][C][Branch1][P][O][C][/C][Branch1][C][N][=C][/N][Branch1][C][N][C][Branch1][C][C][C][=C][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][Branch1][Ring1][O][C][=C][Ring2][Branch1][Ring2] |
126,081,772 | COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3cccc(C)c3)c(OC)c2)C1=O | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][P][=C][/C][=C][C][Branch1][C][I][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch2][=O] |
140,304,259 | CN(C)c1ccccc1C(O)(c1cccc(C(F)(F)F)c1)C(F)(F)F | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] |
157,754,019 | CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)cc21.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-n5c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7ccc65)cc4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7ccc65)c4)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4cc(-n5c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7ccc65)ccc34)n2)cc1 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=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][=C][Ring2][Ring1][Branch2][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S][Ring2][Branch1][#Branch2].[C][=C][C][=C][Branch2][#Branch1][=Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][=Branch1][Ring1][C][=C][C][=C][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S][C][=C][Ring2][Ring2][=Branch1][=N][Ring2][Branch1][C][C][=C][Ring2][Branch1][Branch2].[C][=C][C][=C][Branch2][#Branch1][=Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][=Branch1][Ring1][C][=C][C][=C][C][Branch2][Branch1][#Branch1][C][=C][C][=C][C][Branch2][Ring2][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][S][=C][Ring2][Ring2][=Branch1][=N][Ring2][Branch1][C][C][=C][Ring2][Branch1][Branch2].[C][=C][C][=C][Branch2][#Branch1][Ring2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Branch1][=C][C][=C][C][=C][C][=C][C][Branch2][Ring2][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch2][=C][C][=C][Ring2][Ring2][Ring2][Ring2][Ring1][S][=N][Ring2][Ring2][S][C][=C][Ring2][Branch1][=Branch1] |
161,062,383 | CC(=O)N[C@H]1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCCC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)NC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)C(=O)NCCCCCC(=O)CCCCCCCOP(=O)(O)C(C)C | [C][C][=Branch1][C][=O][N][C@H1][C][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][=Branch1][#Branch2][C][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][O][C@@H1][O][C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][C][O][C@@H1][O][C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][C][C] |
81,897,947 | CNC(C)c1ccc(N(Cc2cccs2)C2CC2)nc1 | [C][N][C][Branch1][C][C][C][=C][C][=C][Branch1][P][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][S] |
67,443,197 | CC1(C)Oc2ccc(Nc3nc(Nc4ccc(N5CCOCC5)c(F)c4)ncc3F)nc2N(COP(=O)(O)O)C1=O | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring2][F][N][=C][Ring2][Ring1][N][N][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Ring2][Ring2][#Branch1][=O] |
155,437,209 | Nc1ncc(Br)c(OC2CCC2)c1F | [N][C][=N][C][=C][Branch1][C][Br][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][N][F] |