CID
int64 8
172M
| SMILES
large_stringlengths 1
3.78k
| SELFIES
stringlengths 3
9.88k
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|---|---|---|
169,012,760 | O=C(OCCOCCCCCCBr)c1cccnc1 | [O][=C][Branch1][N][O][C][C][O][C][C][C][C][C][C][Br][C][=C][C][=C][N][=C][Ring1][=Branch1] |
103,597,887 | CCCCNC(=O)C1CCN(C(=O)C=Cc2ccc(OC)c(F)c2)CC1 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] |
166,165,312 | COCc1c(Cl)cc(F)c(F)c1C(=O)OC | [C][O][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C] |
3,338,849 | C#CCOc1ccccc1C=NNC(=O)c1ccc(-n2c(C)ccc2C)cc1 | [C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N] |
108,949,264 | CN(C(=O)CC(=O)Nc1ccc(N2CCCC2)cc1)C1CCS(=O)(=O)C1 | [C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
55,483,469 | COc1ccccc1-c1nnc(SCC(=O)NC(C(C)=O)C(C)C)n1-c1ccc(Cl)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][C][N][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
116,134,082 | CSCCC(C)N1C(=O)C(C2CC2)NC(=O)C1C | [C][S][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][Ring1][O][C] |
90,457,247 | C=CCN(CC=C)c1cnc(C(O)C(C)(C)N2CCC3(CC2)CC(C)NC3=O)cn1 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=C][N][=C][Branch2][Ring1][S][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][Ring1][Branch2][=O][C][=N][Ring2][Ring1][#Branch1] |
43,412,346 | Cc1cc(C)cc(OCC(=O)c2c(C)cc(C)cc2C)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] |
119,053,668 | OC1CC2CCCC(C1)C2F | [O][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][F] |
100,481,670 | COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][N] |
139,516,304 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)C/C=C/S(C)(C)CS(C)(C)CSc1ncc(CNC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)o1)[C@@]1(C)C(=O)[C@H](OC(=O)CCC(=O)O)C3=C(C)[C@@H](OC(=O)[C@H](O)Cc4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C | [C][C][=Branch1][C][=O][O][C@@][C][O][C@@H1][Ring1][Ring2][C][C@H1][Branch2][#Branch1][=N][O][C][=Branch1][C][=O][C][/C][=C][/S][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][Branch1][C][C][C][S][C][=N][C][=C][Branch2][Branch1][=Branch2][C][N][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][=C][N][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring1][N][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][O][Ring2][Ring2][=Branch1][C@@][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch2][Ring1][Branch2][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Branch2][=Branch1][Ring2][Ring2][O][C][Ring2][Ring1][#C][Branch1][C][C][C] |
4,679,538 | O=C(CC1SC(=Nc2ccc(SC(F)F)cc2)N(C2CC2)C1=O)Nc1cccc([N+](=O)[O-])c1 | [O][=C][Branch2][Ring2][=Branch1][C][C][S][C][=Branch2][Ring1][C][=N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring1][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] |
116,291,021 | CCSCC(C)NCC(O)COCc1ccc(Cl)cc1 | [C][C][S][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
108,671,480 | COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2cccc(OC(C)C)c2)cc1Cl | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch2][Branch1][C][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][#C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][C][Cl] |
170,925,002 | CC(C)(C)c1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc2c1oc1cc3ccccc3cc12 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][Ring1][=N] |
18,000,551 | C=C(C)C(=O)OCCC1(C)COC1 | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][O][C][Ring1][Branch1] |
90,590,567 | O=C(CCCCc1ccccc1)N1CCC(S(=O)(=O)Cc2ccco2)CC1 | [O][=C][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C] |
83,234,062 | Fc1ccc(OCc2nc(CCl)cs2)cc1Br | [F][C][=C][C][=C][Branch1][=C][O][C][C][=N][C][Branch1][Ring1][C][Cl][=C][S][Ring1][#Branch1][C][=C][Ring1][#C][Br] |
13,219,127 | CC(=O)NCCc1ccc(OCCCCCCCCCCBr)cc1 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=N][O][C][C][C][C][C][C][C][C][C][C][Br][C][=C][Ring2][Ring1][C] |
43,317,705 | Cc1ccc(C(C)NC2CCCC(C)C2)c(C)c1 | [C][C][=C][C][=C][Branch1][P][C][Branch1][C][C][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][P] |
40,638,483 | CC[C@@H](C)NC(=O)[C@H]1CC(c2ccc(F)cc2)=NO1 | [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N] |
104,291,943 | Cc1cc(N)cc(C(=O)N2CCCC(c3ccn[nH]3)C2)c1 | [C][C][=C][C][Branch1][C][N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring2] |
165,277,124 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C] |
133,205,924 | CCCCC(C)(OCCC)C(=O)Nc1cnc(OC)c(C)c1 | [C][C][C][C][C][Branch1][C][C][Branch1][Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2] |
6,017,666 | Cc1nc2ccccn2c1C(=O)N/N=C\c1cccc(O)c1 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][/N][=C][\C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
20,780,710 | CCC(C)(C)C(=O)OC1CCCCC1O | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][O] |
168,615,890 | CCOC(=O)COc1c(Br)cc(C=N/N=C2\NC(=O)/C(=C\C(=O)OC)S2)cc1OCC | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][Br][C][=C][Branch2][Ring1][#Branch1][C][=N][/N][=C][\N][C][=Branch1][C][=O][/C][=Branch1][Branch2][=C][\C][=Branch1][C][=O][O][C][S][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C][C] |
83,199,106 | CC(C)(C(=O)O)C1CCCN(c2ccc(Cl)cc2C#N)C1 | [C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][#N][C][Ring1][#C] |
59,202,416 | COc1ccc(/C=C/c2cc(OC)c(CO)c(OC)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2] |
65,903,382 | O=S(=O)(CC1CC1)NCC1CCCCC1CO | [O][=S][=Branch1][C][=O][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][O] |
143,742,072 | C#CCCNc1ccc(-c2nc(N3CCOCC3)cc(C3(S)CCCC3)n2)cc1 | [C][#C][C][C][N][C][=C][C][=C][Branch2][Ring1][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][O][C][Branch1][C][S][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] |
22,851,087 | O=C(NC[C@@H]1NC(=O)OC1=O)OCc1ccccc1 | [O][=C][Branch1][=C][N][C][C@@H1][N][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
167,266,456 | N[C@H]1C(OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2C1(F)F | [N][C@H1][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring1][N][C][Ring2][Ring1][Branch2][Branch1][C][F][F] |
87,790,458 | CC(O)CCCCCCCCC([As])n1c(=O)c2c(ncn2C)n(C)c1=O | [C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][Branch1][C][As][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O] |
58,015,396 | CCOC(=O)c1nc(-c2cc(Br)c(O)c(Br)c2)cs1 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][=C][S][Ring1][=C] |
163,752,351 | COc1cc(C(=O)NCCOCCOCCOCCOCCN(C)C(=O)CCNc2nc(N3CCN(C(N)=O)CC3)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)ccc1CC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F | [C][O][C][=C][C][Branch2][#Branch1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][O][C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=N][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][F][=C][Branch1][C][F][C][Ring1][S][=N][Ring2][Ring1][=N][=C][C][=C][Ring2][Branch1][O][C][C][=Branch1][C][=O][C@@H1][N][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][Ring1][C][#N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] |
146,116,292 | O=C1COCCOCCNC(=O)[C@@H](Cc2cn(-c3ccccc3)nn2)NC(=O)[C@H](CCCCNC(=O)c2ccc(F)cc2)N1 | [O][=C][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring2][O] |
155,416,179 | O=c1[nH]ncc(OC[C@@H]2CC[C@@H](CCN3CCN(c4ccc(C(F)(F)F)cn4)CC3)O2)c1C(F)(F)F | [O][=C][NH1][N][=C][C][Branch2][Ring2][=N][O][C][C@@H1][C][C][C@@H1][Branch2][Ring1][S][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S][O][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F] |
16,055,323 | C[Si]12c3ccccc3[Si](c3ccccc31)c1ccccc12 | [C][Si][C][=C][C][=C][C][=C][Ring1][=Branch1][Si][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] |
137,871,872 | CCn1ccnc1[C@@H]1OCC[C@H]1CNS(=O)(=O)c1cn(C)nc1C | [C][C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C] |
102,686,458 | CCC(C)CNc1ncnc2c(C)csc12 | [C][C][C][Branch1][C][C][C][N][C][=N][C][=N][C][C][Branch1][C][C][=C][S][C][Ring1][#Branch2][=Ring1][=Branch1] |
69,557,401 | COC(=O)COCC#CCN1C(=O)CCC[C@@H]1C/C=C(\O)Cc1ccccc1 | [C][O][C][=Branch1][C][=O][C][O][C][C][#C][C][N][C][=Branch1][C][=O][C][C][C][C@@H1][Ring1][#Branch1][C][/C][=C][Branch1][C][\O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
55,010,091 | CCN(C(=O)N(C)CCCC(=O)O)C(C)COC | [C][C][N][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][O][C] |
61,005,947 | CCCCCCC(C)(C#N)NCCN(C)C | [C][C][C][C][C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][C][N][Branch1][C][C][C] |
135,575,110 | Cc1cc(Br)cc2c(N=O)c(O)n(Cc3ccccc3OC(C)C)c12 | [C][C][=C][C][Branch1][C][Br][=C][C][C][Branch1][Ring1][N][=O][=C][Branch1][C][O][N][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring1] |
100,989,414 | CN(C)N/C=C/P(=O)(c1ccccc1)c1ccccc1 | [C][N][Branch1][C][C][N][/C][=C][/P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
168,973,354 | O=c1[nH]c(=O)n(C2CCNC2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | [O][=C][NH1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][N][C][Ring1][Branch1][C][=C][Ring1][N][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O] |
11,147,591 | Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCCCNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1 | [C][C][=C][C][=C][Branch2][#Branch2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch2][O][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch2][Ring2][Branch1][=C][Ring1][#Branch2][O][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch2][O][C][Ring2][=Branch1][C][C][=C][Ring2][#Branch1][#Branch1] |
23,100,219 | O=C(Nc1ccc(SC(C(=O)Nc2nc3ccccc3s2)c2ccccc2)cc1)c1cccs1 | [O][=C][Branch2][Ring2][=N][N][C][=C][C][=C][Branch2][Ring1][S][S][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] |
68,266,290 | C/C(C#N)=C1\CC(C)(C)CC1C | [C][/C][Branch1][Ring1][C][#N][=C][\C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C] |
124,061,291 | O=S(=O)(c1ccccc1)N1CCC2(CC1)CC(Cc1nc(-c3cccnc3)no1)CCO2 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][O][Ring2][Ring1][Ring2] |
84,158,721 | CN(C)c1ccc(-c2nc(C(=O)O)cn2C)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][S][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][Branch2][C][C][=C][Ring1][#C] |
141,850,601 | CC.CC(=O)CNCc1ccccn1 | [C][C].[C][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
70,104,370 | C=CCc1conc1NC(=O)OC(C)(C)C | [C][=C][C][C][=C][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
114,471,999 | C=C(C)CCNc1ccc(C)cc1F | [C][=C][Branch1][C][C][C][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F] |
143,551,112 | CC1CNN(C[C@@H](N)c2ccccc2)C1 | [C][C][C][N][N][Branch1][=C][C][C@@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
171,543,764 | CC.CC(C)(C)OC(=O)N1CCCC(Nc2ccccc2C=N)C1 | [C][C].[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Ring1][#C] |
23,773,639 | O=C(COC(=O)c1ccccc1-c1nc2ccccc2o1)NCc1ccccc1Cl | [O][=C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
103,817,117 | CC1CCCCC1N(C)C(=O)c1cc([N+](=O)[O-])cnc1Cl | [C][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][=C][Ring1][=Branch2][Cl] |
135,313,504 | CCOC(=O)c1cn2c(cc1=O)-c1cc(C=O)c(OC)cc1CC2(C)C(C)C | [C][C][O][C][=Branch1][C][=O][C][=C][N][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][=C][C][Branch1][Ring1][C][=O][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][Ring1][P][Branch1][C][C][C][Branch1][C][C][C] |
110,738,913 | Cc1cnc(CNC(=O)C(C)(C)C)s1 | [C][C][=C][N][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=N] |
155,702,953 | CC(C)(C)OC(=O)CCC1CCC2(CC1)Cc1sc(Cl)nc1[C@@H]2N[S@](=O)C(C)(C)C | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][S][C][Branch1][C][Cl][=N][C][=Ring1][=Branch1][C@@H1][Ring1][O][N][S@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] |
138,663,880 | C=C(NCC(O)CN1CCc2ccccc2C1)c1cn2cc(C(=C)N3CCNCC3)ccc2n1 | [C][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][N][C][=C][Branch1][=N][C][=Branch1][C][=C][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][Ring1][=C][=N][Ring1][P] |
61,882,815 | CC(CNc1ccc(C(F)(F)F)cc1C#N)N(C)C | [C][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][#N][N][Branch1][C][C][C] |
90,278,349 | C=C(C)[C@@H]1CC[C@](C=O)(CCC(C)(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]3(C)[C@H]2CCC)[C@H]1C | [C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch1][Ring1][C][=O][Branch2][Ring2][=C][C][C][C][Branch1][C][C][Branch1][C][C][C@][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][P][C][C][C][C@H1][Ring2][Ring1][S][C] |
23,258,855 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)(C)O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C@@H1][Ring1][S][O][C@H1][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2] |
112,695,169 | CC(CCc1ccco1)Nc1cncc(Br)c1 | [C][C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
18,880,200 | COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(Cc3sccc3C)C3CCS(=O)(=O)C3)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][S][/C][=C][\S][C][=Branch1][C][=S][N][Branch2][Ring1][S][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][S][C][=C][C][=Ring1][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring2][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][P] |
124,060,071 | CC(C)NC(=O)N1CCC(Cc2noc(-c3ccncc3)n2)C1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring1][P] |
65,770,996 | Cc1[nH]nc(CNC2CC2)c1S(=O)(=O)Nc1ccccc1 | [C][C][NH1][N][=C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][C][=Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
135,019,094 | COC(=O)[C@]1([C@H](O)[C@@H](NC(=O)OCc2ccccc2)C(=O)OCC(C)(CO)CO)CC[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C | [C][O][C][=Branch1][C][=O][C@][Branch2][Ring2][#Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][C][C@H1][Branch2][Ring1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][N][Ring2][Ring2][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
80,126,488 | Fc1cccc(CC(Br)c2sccc2Br)c1F | [F][C][=C][C][=C][C][Branch1][=C][C][C][Branch1][C][Br][C][S][C][=C][C][=Ring1][Branch1][Br][=C][Ring1][#C][F] |
171,780,565 | COC(=O)C1(CC=C=Cc2cccc(Br)c2)C(=O)c2ccccc2OC1c1ccccc1 | [C][O][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][=C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
145,040,462 | C[C@H]1CN(S(O)(O)CC2CCN(CCCC(F)(F)F)CC2)CC[C@H]1NC(=O)c1cc(C2CC2)on1 | [C][C@H1][C][N][Branch2][Ring1][=C][S][Branch1][C][O][Branch1][C][O][C][C][C][C][N][Branch1][N][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N][C][C][C@H1][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] |
156,503,100 | O=C(O)c1ccc(-n2cnc3cnc(-c4ccccc4)cc32)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] |
10,348,516 | C/C1=C\C[C@@H](O)[C@@H](C)[C@H](O)C[C@H](O)/C(C)=C/[C@@H](C)CCC[C@H](C)[C@@H]([C@H](C)CCCCC(O)CCCCC(=O)O)OC1=O | [C][/C][=C][\C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][O][O][C][Ring2][Ring2][Branch2][=O] |
22,828,872 | COc1ccc2scc(NCC(=O)NC3C(=O)N4C(C(=O)O)=C(C)CS[C@@H]34)c2c1 | [C][O][C][=C][C][=C][S][C][=C][Branch2][Ring1][P][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][C][C][S][C@@H1][Ring1][=N][Ring1][#Branch2][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] |
18,743,789 | CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CO)C(C)O)C(=O)O | [C][C][C][Branch1][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][N][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O] |
121,850,468 | C=CCOc1ccc(C(=O)NC2(C(=O)O)CCCCCC2)cc1OC | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] |
138,217,552 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][=Branch1][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C] |
20,741,694 | COP(O)(=S)OCCOCC(=O)NCCSSc1ccccn1 | [C][O][P][Branch1][C][O][=Branch1][C][=S][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][S][S][C][=C][C][=C][C][=N][Ring1][=Branch1] |
145,999,578 | c1cc(-c2ccc(CNCC3C4CC5CC(C4)CC3C5)cc2)ccn1 | [C][=C][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][=C][C][=N][Ring2][Ring1][=Branch2] |
21,606,787 | CC1(C)SC[C@H]2CCCC[C@@H]2S1 | [C][C][Branch1][C][C][S][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][S][Ring1][O] |
89,729,887 | PC#P=S | [P][C][#P][=S] |
22,171,687 | CC1=CCC(NC(=O)OC(C)(C)C)CC1 | [C][C][=C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] |
66,932,751 | CN1C2CCC1CC(Oc1nc3ccc(Cl)cc3s1)C2.O=C(O)/C=C/C(=O)O | [C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][C][O][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Ring2][Ring1][C].[O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O] |
165,533,202 | CCc1ccc(CSC[C@H](C)N)o1 | [C][C][C][=C][C][=C][Branch1][=Branch2][C][S][C][C@H1][Branch1][C][C][N][O][Ring1][O] |
106,915,147 | CNC(=O)C(C)CN(C)Cc1nc(Cl)c2cnn(C)c2n1 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][C][=N][C][Branch1][C][Cl][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring1][O] |
80,031,289 | CC(C)C1CCC(=O)N(CC2(CS)CC2)CC1 | [C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][Branch1][Ring1][C][S][C][C][Ring1][Branch1][C][C][Ring1][=C] |
95,754,864 | COc1ccc(CCC(=O)Nc2ccn(CC#N)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Ring2][C][C][#N][N][=Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O][C] |
130,474,163 | C=c1nc(CCc2cc(C)cc(C)c2)cc/c1=C/C=C\C | [C][=C][N][=C][Branch1][P][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][/C][Ring1][S][=C][/C][=C][\C] |
108,301,133 | COCCNCc1ccc(Sc2nccc(C)n2)cc1Cl | [C][O][C][C][N][C][C][=C][C][=C][Branch1][=N][S][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][=C][Cl] |
81,681,897 | CCNCCc1c(CC)nc(-c2nccn2C)nc1CC | [C][C][N][C][C][C][=C][Branch1][Ring1][C][C][N][=C][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][N][=C][Ring1][=C][C][C] |
167,838,512 | Cn1ccc(/C=C/C(=O)N2CC3=C(C2)CN(C(=O)c2coc(=O)c4ccccc24)C3)c1 | [C][N][C][=C][C][Branch2][Ring2][=C][/C][=C][/C][=Branch1][C][=O][N][C][C][=C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=C] |
143,394,216 | CC.CCC(=O)N(CCCCCC(=O)NC)C(=O)CSC(C)(N)CC | [C][C].[C][C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][S][C][Branch1][C][C][Branch1][C][N][C][C] |
8,755,581 | COc1ccccc1NC(=O)[C@H](C)[NH2+][C@H](c1ccccc1)c1ccco1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] |
132,004,127 | CNC(=O)c1cc(C(=O)NCCc2ccccn2)cc2c1OC(CF)C2 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][P][O][C][Branch1][Ring1][C][F][C][Ring1][#Branch1] |
103,906,122 | CCC(NCCC(O)COC)c1ccccc1OC | [C][C][C][Branch1][O][N][C][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] |
893,130 | O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccccc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=S][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |