CID
int64 8
172M
| SMILES
large_stringlengths 1
3.78k
| SELFIES
stringlengths 3
9.88k
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|---|---|---|
145,607,103 | CC(=O)Nc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c(CCO)c(C)cc2n1.CC(C)(C)O | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][O][Ring1][#Branch2][=C][Branch1][Ring2][C][C][O][C][Branch1][C][C][=C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][O].[C][C][Branch1][C][C][Branch1][C][C][O] |
110,349,333 | O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] |
100,127,367 | CNCCCNc1ccnc2c(C)c(C)ccc12 | [C][N][C][C][C][N][C][=C][C][=N][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][N][Ring1][Branch2] |
157,626,007 | CCOC(CN(Cc1cccc2cn[nH]c12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)OCC.S | [C][C][O][C][Branch2][Branch1][=C][C][N][Branch1][#C][C][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C].[S] |
4,940,722 | CC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccc(Cl)c2)cc1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] |
106,917,625 | CCCc1nc(C(=O)N(C)CC(C)C(=O)NC)n[nH]1 | [C][C][C][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][NH1][Ring1][S] |
145,452,814 | N/C(=C\C(=NCc1ccc2c(c1)c1ccccc1c1cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccccc4)cc3)c12)c1ccccc1)c1ccccc1 | [N][/C][=Branch2][#Branch1][Branch2][=C][\C][=Branch2][=Branch1][O][=N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][#C][Ring2][Ring2][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
17,263,888 | CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl | [C][C][N][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][N][=C][Ring1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl] |
138,638,076 | CSc1ccc(Oc2cncc(C#N)c2)c2c1C(O)C(F)C2 | [C][S][C][=C][C][=C][Branch1][=C][O][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][#C][C][Branch1][C][O][C][Branch1][C][F][C][Ring1][#Branch1] |
62,183,207 | CCCNc1snnc1CN(C)C1CCCCC1 | [C][C][C][N][C][S][N][=N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
116,773,940 | CCOC(=N)C1(OCC)CCOCC1 | [C][C][O][C][=Branch1][C][=N][C][Branch1][Ring2][O][C][C][C][C][O][C][C][Ring1][=Branch2] |
156,872,518 | COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2sc(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)nc12 | [C][O][C][=C][C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=N][O][C][C@][Ring1][=C][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][F][Branch1][C][F][F][=C][C][S][C][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][=N][C][Ring2][Branch1][#Branch1][=Ring2][Ring1][Branch1] |
113,111,274 | Cc1ccc(N2CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] |
56,129,998 | CCN(CC)C(=O)CN1CCN(C(=O)C(C)OCC2CCCO2)CC1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][P] |
152,809,371 | C=C(C)NC(=NC)C(C)(C)C | [C][=C][Branch1][C][C][N][C][=Branch1][Ring1][=N][C][C][Branch1][C][C][Branch1][C][C][C] |
45,244,266 | Cc1cccc(CN2CCN(C3CCN(CCc4ccccc4)CC3)CC2CCO)n1 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][N][C][C][N][Branch2][Ring1][Branch1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring2][C][C][O][=N][Ring2][Ring1][=C] |
125,797,366 | CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)OC)cc4)c3C)S2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][=C][N][C@@H1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][#C][=C][/C][C][=C][Branch1][C][C][N][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][=Ring1][S][C][S][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C] |
129,846,338 | c1ccc2c(c1)P1c3ccccc3[Sb]2c2ccccc21 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][Sb][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] |
99,938,996 | O=C(NCCOCCO)[C@@H]1CCc2ccccc21 | [O][=C][Branch1][Branch2][N][C][C][O][C][C][O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
130,158,012 | Cc1ccc(N(C)C(C)C(C)N)cc1 | [C][C][=C][C][=C][Branch1][=C][N][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][N][C][=C][Ring1][=N] |
42,612,604 | C=CCC[C@@]12c3cc(OC)c(OC)cc3CCN1C(=O)[C@@H]1C=C[C@@H]12 | [C][=C][C][C][C@@][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N][Ring1][=C][C][=Branch1][C][=O][C@@H1][C][=C][C@@H1][Ring1][Ring2][Ring2][Ring1][Ring2] |
43,232,909 | N#CCCNC1CCSc2ccc(Cl)cc21 | [N][#C][C][C][N][C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O] |
109,647,759 | CCNC(=NCCC(=O)N(C)C)NC(C)c1cccc(N2CCCC2)c1 | [C][C][N][C][=Branch1][=N][=N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] |
16,770,054 | CCOc1ccc(OCc2ccccn2)c(C=O)c1 | [C][C][O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][Ring1][C][=O][=C][Ring1][S] |
171,224,252 | C=C(C)C[C@H](N)c1c(Cl)cncc1Cl.Cl | [C][=C][Branch1][C][C][C][C@H1][Branch1][C][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl].[Cl] |
125,609,620 | CCOC(=O)COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] |
117,913,551 | CC(c1ccc(F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)C1(C)CC=CN=C21 | [C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][C][C][C][=C][N][=C][Ring2][Ring1][Ring2][Ring1][#Branch1] |
155,994,724 | COc1cccc(N2CCC(O)(CN3CCN(C(C)=O)CC(C(=O)O)C3)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][C][C][Branch1][C][O][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=N][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O] |
114,986,507 | Cc1ccoc1CN[C@H](CO)C(C)C | [C][C][C][=C][O][C][=Ring1][Branch1][C][N][C@H1][Branch1][Ring1][C][O][C][Branch1][C][C][C] |
54,834,254 | O=C(CNc1ccc(C(=O)N2CCCC2)cc1)Nc1ccccc1F | [O][=C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
170,265,441 | CC1=NCC2C=CC(c3ccc(F)cc3)=CN12 | [C][C][=N][C][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][Ring1][S][Ring1][=N] |
40,493,875 | O[C@@H]1C=C2CCC[C@@H](O)[C@@H]2CC1 | [O][C@@H1][C][=C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][C][Ring1][O] |
61,093,171 | Nc1cc(N)cc(C(=O)Nc2c(F)cccc2F)c1 | [N][C][=C][C][Branch1][C][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C] |
105,042,841 | CCCCCCC(NC)c1c(Br)cnn1CCOC | [C][C][C][C][C][C][C][Branch1][Ring1][N][C][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][C][O][C] |
165,167,279 | Cc1cc(Oc2ccnc(N)n2)ccc1N1C(=O)CN(c2ccc(F)c(C(F)(F)F)c2)C1=O | [C][C][=C][C][Branch1][=N][O][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring1][P][=O] |
108,160,376 | Cc1nc(OCC2(N)CCCCCC2)ccc1Br | [C][C][=N][C][Branch1][#C][O][C][C][Branch1][C][N][C][C][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][S][Br] |
171,350,140 | CN(C)CCNc1ccc(C(=O)Nc2cc(-c3ccc4ncn(Cc5c(Cl)cccc5Cl)c4c3)[nH]n2)cc1 | [C][N][Branch1][C][C][C][C][N][C][=C][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][N][=C][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][=C][=C][Ring2][Ring1][C][NH1][N][=Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][S] |
8,611,889 | CCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)n[nH]c1=O | [C][C][C][N][C][Branch2][Ring1][#Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][NH1][C][Ring2][Ring1][Ring1][=O] |
162,749,867 | CC.CC(C)NCCCCNC(=O)COC(C)C.CCCCOCC.CCNCCCCNC=O | [C][C].[C][C][Branch1][C][C][N][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C].[C][C][C][C][O][C][C].[C][C][N][C][C][C][C][N][C][=O] |
21,293,700 | CCOc1cc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)ccc1OC | [C][C][O][C][=C][C][Branch2][Ring1][#Branch1][/C][=C][/C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=C][C][=C][Ring2][Ring1][Ring2][O][C] |
54,182,590 | O=C(O)CCCC=Cc1ccc(Cc2ccc(Cl)cc2)s1 | [O][=C][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=N] |
68,312,129 | NCC1O[C@H](OC2C(N)CC(N)[C@@H](OC3O[C@H](CO)C(O)[C@@H](N)[C@H]3O)[C@H]2O)C(N)[C@@H](O)[C@@H]1O | [N][C][C][O][C@H1][Branch2][Ring2][=Branch2][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C@@H1][Branch2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C][Branch1][C][O][C@@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Ring2][O][C][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O] |
87,058,687 | COc1ncccc1C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][C][Ring1][=Branch1][=S][C][C][N][Ring1][S][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S] |
4,857,812 | O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCC(=O)N1CCc2ccccc21 | [O][=C][Branch2][Ring1][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
16,290,929 | O=C(CN1CCN(c2cc(-c3nc4ccccc4s3)c3ccccc3n2)CC1)NC1CC1 | [O][=C][Branch2][Ring2][N][C][N][C][C][N][Branch2][Ring1][#C][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2][N][C][C][C][Ring1][Ring1] |
19,088,523 | O=C(O)c1ccc2c(c1)Cc1ccccc1C=C2 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] |
64,549,343 | CCOC(=O)CCCCCNC(C)(CC)CO | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][C][Branch1][C][C][Branch1][Ring1][C][C][C][O] |
69,881,360 | CCS(=O)(=O)N(Cc1cccnc1)c1cccc(-c2ccccc2Cl)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][=N] |
53,845,707 | COc1ccc(C=CN(CCC2=CCCCC2)Cc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][N][Branch1][O][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] |
161,275,925 | CCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.CCCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)CC(C)(C)C)c4)n3)cc2)CC1 | [C][C][C][C][=Branch1][C][=O][C][O][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][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][Branch2][C][=C][C][=C][Branch2][Ring2][N][N][C][=N][C][=C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][C][C][Ring2][Ring2][Ring1] |
42,953,641 | Cc1ccc(-c2noc(CS(=O)(=O)C(C)C(=O)Nc3ccc(C)cc3C)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=N][O][C][Branch2][Ring1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] |
158,120,539 | Cc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCNCC3)cs2)s1.Cn1ccc2cc(-c3nc(C(=O)Nc4ccccc4N4CCNCC4)cs3)ccc21.O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cc3ccccc3s2)n1.O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3occc3c2)n1.O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2][S][Ring2][Ring1][=Branch2].[C][N][C][=C][C][=C][C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N].[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][C][=C][S][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring1][=C].[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][C][=C][S][C][Branch1][=C][C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring1][=C].[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][C][=C][S][C][Branch1][=C][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring1][=C] |
71,030,210 | CNc1nc(N[C@@H](C)c2ccc(F)cn2)nc(N2CCOCC2)n1 | [C][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] |
154,061,886 | O=C([O-])NCCC(O)c1cc(OC(F)(F)F)cc(SCC2CCCCC2)c1 | [O][=C][Branch1][C][O-1][N][C][C][C][Branch1][C][O][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][O][S][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] |
102,565,342 | O=C(C1=C(O)C(=O)N(c2nccs2)C1c1cccc([N+](=O)[O-])c1)c1cccs1 | [O][=C][Branch2][Ring2][=Branch1][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] |
123,938,651 | CCCCC(=O)c1cccc(-c2ccc3c(C=O)c(C=O)ccc3c2)c1 | [C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Branch1][Ring1][C][=O][C][=C][C][Ring1][#Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2] |
145,134,903 | C=C/C=C\c1c(C)cccc1-c1ccccn1.CC | [C][=C][/C][=C][\C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[C][C] |
65,102,852 | CCC(O)(CC)CNc1ccc(N)cc1F | [C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][F] |
69,940,465 | Cl.ClCc1cncn1CCc1ccccc1Cl | [Cl].[Cl][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
27,678,495 | COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)Cc3cccc(F)c3)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C] |
57,700,806 | CC(C)OCC1(NC(=O)CC(C)(C)N)CCC1 | [C][C][Branch1][C][C][O][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][N][C][C][C][Ring1][N] |
132,470,461 | COc1ccc(N2C(=O)CSC2c2ccc(F)c(F)c2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] |
80,261,212 | O=C1NC2(CCCCC2)C(=O)N1C1CCOC1 | [O][=C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][O][C][Ring1][Branch1] |
116,583,417 | C#CCCCC(=O)CC1CCNC1 | [C][#C][C][C][C][C][=Branch1][C][=O][C][C][C][C][N][C][Ring1][Branch1] |
148,906,723 | C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5ccn(C6=CC=C(C7CC7)CCC=C6)n5)cc4F)ncnc3cc2OC)CC1 | [C][=C][C][=Branch1][C][=O][N][C][C][C][Branch2][Branch1][P][O][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][=C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][=C][Ring1][O][N][=Ring1][S][C][=C][Ring2][Ring1][#Branch1][F][N][=C][N][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][Ring1][O][C][C][C][Ring2][Ring2][N] |
25,699,436 | COCCN(C(=O)CN[C@@H](C)c1ccc2ccccc2c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O | [C][O][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch1][C][N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Ring1][N][=O] |
8,508,826 | Cc1cc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)c(C)n1Cc1cccs1 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1] |
170,319,580 | CCCN.O=Cc1ccccn1 | [C][C][C][N].[O][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
101,395,489 | CCCCCC/C=C(/C=Cc1ccccc1)[Si](C)(C)C.[CH2]CCC.[CH2]CCC.[CH2]CCC.[Sn] | [C][C][C][C][C][C][/C][=C][Branch1][O][/C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Si][Branch1][C][C][Branch1][C][C][C].[CH2][C][C][C].[CH2][C][C][C].[CH2][C][C][C].[Sn] |
43,636,536 | C#CCNC1CC(=O)N(CC)C1=O | [C][#C][C][N][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Ring1][Branch2][=O] |
45,761,979 | COC(=O)c1cccc(NC(=O)c2oc3c(Cl)cccc3c2C)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] |
142,802,286 | CC.NC(C=O)c1ccc(O)cc1 | [C][C].[N][C][Branch1][Ring1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
22,127,002 | COCCOc1c(COC2CN(C(=O)[O-])CCC2c2ccc(OCc3cc(-c4ccccc4)no3)cc2)ccc2ccccc12 | [C][O][C][C][O][C][=C][Branch2][Ring2][P][C][O][C][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][Ring2][Ring2][Branch2][Ring1][=Branch1] |
46,498,886 | O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 | [O][=C][N][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][/C][Ring1][=N][=C][\C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O][Ring1][=C] |
156,430,557 | NC(=O)CNCc1ccc(COc2cccc(F)c2F)cc1 | [N][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][Branch1][#C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=C][Ring1][S] |
56,708,822 | Cc1cc(C)cc(N2CCN(c3cc(CCN)nc(C)n3)CC2=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][N][N][C][C][N][Branch1][P][C][=C][C][Branch1][Ring2][C][C][N][=N][C][Branch1][C][C][=N][Ring1][#Branch2][C][C][Ring1][S][=O][=C][Ring2][Ring1][Branch2] |
17,015,946 | O=C(Nc1cccc(C(F)(F)F)c1)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][N][Branch1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][N][C][C][C][C][Ring1][=Branch1] |
47,124,318 | CCCCCNC(=O)CSc1nnnn1C1CC1 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1] |
154,199,944 | Cc1cc(C)cc(N(C(=O)[O-])C(C)(C)C2=NC(C)(C)CC(C)O2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][P][N][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][O][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] |
169,588,874 | c1ccc(-n2c3ccccc3c3cc(N(c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)c4ccc5sc6ccccc6c5c4)ccc32)cc1 | [C][=C][C][=C][Branch2][#Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][=Branch1][Ring1][N][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][S][C][=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][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][=C][C][=C][Ring2][Ring2][=N][Ring2][Branch1][Ring2][C][=C][Ring2][Branch1][#Branch2] |
92,883,683 | CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCc4cccc(OC)c4)c(=O)c3s2)C1 | [C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring2][=Branch2][C][=N][C][N][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1][C][Ring2][Ring1][=N] |
53,225,121 | COc1cc(-c2ccccc2C=O)ccc1C(=O)O | [C][O][C][=C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][O] |
153,702,669 | COc1ccc(Nc2nc(NC3=CC(=CO)CC(=CO)C3)ncc2F)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=Branch1][Ring1][=C][O][C][C][=Branch1][Ring1][=C][O][C][Ring1][#Branch2][=N][C][=C][Ring1][P][F][C][=C][Ring2][Ring1][=Branch2][Cl] |
70,212,156 | CC(=O)NC1=CC(CO)CC1 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][O][C][C][Ring1][#Branch1] |
163,510,747 | CC(C)(C)OC(=O)CN=C1CCC(OCc2ccccc2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][=C][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
29,590,037 | Cc1ccsc1C(=O)N1CCN(CC(=O)NC2CC2)CC1 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N] |
159,447,369 | CCCN1CCN(C(=O)/C=C/C=C/c2cc(OC)c(OC)c(OC)c2)CC1 | [C][C][C][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][/C][=C][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][Ring2][Ring1][Branch2] |
156,168,938 | CCn1c2ccc(C(C)=O)cc2c2cc(C(=O)C(CCC(=O)OC)=NOC(C)=O)ccc21 | [C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][=N][O][C][Branch1][C][C][=O][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][=C] |
59,325,527 | CNC(=O)c1ccc(Nc2ncc3cc(-c4nccs4)c(OCC4CCN(C)CC4)cc3n2)cc1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][=C][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C] |
109,219,892 | Cc1ccc(NC(=O)c2cc(Nc3ccc(C#N)cc3)ccn2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][C][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch2][C] |
81,335,473 | Cc1c[nH]c(=S)n1-c1ccc(F)cc1I | [C][C][=C][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][I] |
137,118,775 | COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch1][=C][/C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][S][Ring2][Ring1][Branch1] |
59,295,208 | Cc1cc(-c2cnc(Nc3cnc(CN(C)CCO)cn3)s2)nc(SC2CCCCC2)n1 | [C][C][=C][C][Branch2][Ring1][#C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][N][=C][Branch1][=Branch2][C][N][Branch1][C][C][C][C][O][C][=N][Ring1][N][S][Ring2][Ring1][C][=N][C][Branch1][#Branch2][S][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#C] |
7,146,252 | COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@H](C)C3 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][S][C][=C][Branch2][Ring1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C@H1][Branch1][C][C][C][Ring2][Ring1][C] |
156,686,172 | CC(C)(C)c1cn2c(C(C)(C)C)nccc2n1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][Ring1][#Branch2][=N][Ring1][=N] |
103,935,762 | CCC(CO)(CO)NC1CCSc2ccc(Cl)cc21 | [C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O] |
29,902,136 | CC[C@H](C)[C@H](NC(=O)c1ccc(F)cc1F)C(=O)O | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][O] |
61,867,256 | O=C(O)c1cc(NCC2CCCOC2)nc2ccccc12 | [O][=C][Branch1][C][O][C][=C][C][Branch1][O][N][C][C][C][C][C][O][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] |
123,710,320 | CS(S)(S)NC1CCCN(CS)C1 | [C][S][Branch1][C][S][Branch1][C][S][N][C][C][C][C][N][Branch1][Ring1][C][S][C][Ring1][Branch2] |
166,489,549 | CC1CC2CCCN2C1.CCc1nc(N(C)C2CCNC2)c2cc(OC(F)(F)F)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1 | [C][C][C][C][C][C][C][N][Ring1][Branch1][C][Ring1][Branch2].[C][C][C][=N][C][Branch1][N][N][Branch1][C][C][C][C][C][N][C][Ring1][Branch1][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][S][C][Branch1][C][N][=N][C][Ring1][O][=Ring1][=Branch1][=C][Branch1][C][F][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring2][C] |