CID
int64 8
172M
| SMILES
large_stringlengths 1
3.78k
| SELFIES
stringlengths 3
9.88k
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|---|---|---|
163,315,392 | COCCn1cncc1CNc1noc(-c2ccc(Cl)cc2)c1C(=O)O | [C][O][C][C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][N][C][=Branch1][C][=O][O] |
6,891,130 | COc1ccc(/C=N/NC(=O)c2cc(C)[nH]n2)cc1Br | [C][O][C][=C][C][=C][Branch2][Ring1][C][/C][=N][/N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C][=C][Ring1][P][Br] |
22,461,009 | Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.[Na+] | [C][C][=C][C][=C][Branch2][Branch1][#Branch1][C][=C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring1][O][N][=C][N][=C][Ring2][Ring1][Branch1][O][C][C][O][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring2][=Branch1].[Na+1] |
88,640,196 | NC/C(C(=O)O)=C(\O)c1ccccc1.O=P(O)(O)O | [N][C][/C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][\O][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=P][Branch1][C][O][Branch1][C][O][O] |
68,633,453 | NCc1ccc(-n2nc3cccc4c3c2CCNC4=O)cc1 | [N][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][C][N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring2] |
118,137,013 | CC1CCc2c1cccc2C(F)(F)F | [C][C][C][C][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
167,923,486 | Cc1cccc(NC2CCN(c3cc(-n4cccn4)nc(N)n3)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][C][C][N][Branch2][Ring1][Branch1][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring1][N][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2] |
18,556,393 | COc1ccc(NC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@H1][C][C@@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][P][O][C] |
9,365,121 | COC[C@@H](C)N1C[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2F)CC1=O | [C][O][C][C@@H1][Branch1][C][C][N][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][F][C][C][Ring2][Ring1][C][=O] |
23,331,485 | O=C([O-])C([N+](=O)[O-])[N+](=O)[O-].[K+] | [O][=C][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1].[K+1] |
104,318,393 | CC(O)CCC1(C(=O)O)CCNC1 | [C][C][Branch1][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][C][Ring1][Branch2] |
159,315,764 | COc1cccc(OCCC(C)(C)C)c1.COc1ccccc1OCCC(C)(C)C.COc1ccccc1OCCCCC(C)(C)C.Cc1ccc(C(C)C)c(OCCC(C)(C)C)c1.Cc1ccc(C)c(OCCC(C)(C)C)c1.Cc1ccc(OCCC(C)(C)C)cc1.Cc1ccc(OCCC(C)(C)C)cc1C.Cc1cccc(C)c1OCCC(C)(C)C.Cc1cccc(C)c1OCCCC(C)(C)C.Cc1cccc(OCCC(C)(C)C)c1C | [C][O][C][=C][C][=C][C][Branch1][N][O][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N].[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C].[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C].[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][N][O][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][S].[C][C][=C][C][=C][Branch1][C][C][C][Branch1][N][O][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C].[C][C][=C][C][=C][Branch1][N][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N].[C][C][=C][C][=C][Branch1][N][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C].[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C].[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C].[C][C][=C][C][=C][C][Branch1][N][O][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][C] |
82,702,577 | CN(CCC(=O)O)S(=O)(=O)Nc1ccc(Br)cc1C#N | [C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][#N] |
165,398,201 | Cc1cnc(-c2cnn(C(C)(C)CO)c2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O | [C][C][=C][N][=C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][=Ring1][#Branch2][C][=C][Ring1][S][N][C][Branch1][C][C][=C][C][Branch1][#C][O][C][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Branch1][C][Cl][C][Ring2][Ring1][C][=O] |
132,850,082 | Cc1ccncc1N1CC2(CN(C(=O)OC(C)(C)C)C2)C1 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][Ring1][=C] |
23,395,028 | C[C@]12CC[C@](CCOc3ccc(F)cc3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12 | [C][C@][C][C][C@][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch1][Ring2][O][Ring1][#C][C@@H1][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring2][C] |
52,006,062 | CCNC(=O)CNC(=O)CSCc1nnnn1C1CCCC1 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |
82,969,972 | CC(O)c1cc(Br)ccc1N(C)CC1CCCO1 | [C][C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][C][C][C][O][Ring1][Branch1] |
66,746,557 | CCOC(=O)c1c(C)nc2cccc(OCC3CCCN(C(=O)c4cccc(O)c4)C3)c2c1N | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][#C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][N][N] |
53,880,474 | Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(=O)C(C)(C)C)c3cccc(O)c3)[C@@H]2SC1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][#C][=N][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][Branch2][S][C][Ring2][Ring1][#C] |
162,584,143 | O=C1NC[C@@H](CC[C@H]2CC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)C[C@@H]1O | [O][=C][N][C][C@@H1][Branch2][Branch1][#Branch1][C][C][C@H1][C][C][C@H1][Branch2][Ring1][#C][O][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C@H1][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@@H1][Ring2][Ring2][Ring2][O] |
104,353,220 | CCNc1ccnc(CN2CCC(NC(C)=O)C2)c1 | [C][C][N][C][=C][C][=N][C][Branch1][P][C][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=Branch2][=C][Ring1][S] |
133,973,810 | O=C(CCc1nc(-c2ccco2)no1)NCC#Cc1ccccc1 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
156,077,184 | Cc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N(C)c2ccc(F)c(C)n2)n1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=N][Ring1][Branch2][=N][Ring2][Ring1][=C] |
115,693,357 | COCc1nc(CNC2C=CCCC2)cs1 | [C][O][C][C][=N][C][Branch1][O][C][N][C][C][=C][C][C][C][Ring1][=Branch1][=C][S][Ring1][=N] |
134,648,941 | CCOC(=O)c1cccc(C(=O)CCCl)c1CBr | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][C][C][Cl][=C][Ring1][O][C][Br] |
93,507,520 | C[C@@H]1CCSC[C@@H]1NS(=O)(=O)O | [C][C@@H1][C][C][S][C][C@@H1][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][O] |
45,532,310 | Cn1ccc(C(=O)N(Cc2ccccn2)c2nc3c(F)cccc3s2)n1 | [C][N][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=N][Ring2][Ring1][=Branch2] |
98,156,051 | O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1Nc1cc(Cl)cc(Cl)c1 | [O][/N][=C][\C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] |
5,310,574 | O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)Nc1ccccc1F | [O][=C][Branch2][Ring1][#Branch2][C][S][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][N][=Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
145,854,765 | C#CC1CC(C(=O)NC(CC2CCCCC2)C(O)CN(C)NC(=O)CC2CCCCC2)CC(C(=O)N(CCC)CCC)C1 | [C][#C][C][C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][N][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Ring2][Ring2][=Branch2] |
163,180,930 | CC=CCCc1cc(O)c2c(c1)O[C@@H](C)[C@H]2CO | [C][C][=C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][O] |
63,061,659 | CC(C)CNCc1ccc(OCC(C)O)c(Br)c1 | [C][C][Branch1][C][C][C][N][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][O][C][Branch1][C][Br][=C][Ring1][N] |
118,425,752 | CN(C)C(=O)CN1Cc2c(F)cc(N3CC[C@@H](Oc4ccc(OCC5CCC5)nc4)C3=O)cc2C1=O | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][S][N][C][C][C@@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Ring2][N][=C][Ring1][N][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=N][=O] |
108,244,937 | CC(=O)c1cccc(F)c1Oc1ccc(Br)cc1C(C)C | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] |
144,961,200 | CCC(C)c1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c(N3CCCC3=O)n3c4c(cccc24)CCC3)n1 | [C][C][C][Branch1][C][C][C][=C][C][Branch1][N][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=C][Branch1][C][N][C][=C][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][#C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch2] |
120,656,808 | Cc1nn(CC(C)C)c(C)c1CC(=O)N1C[C@H]2CNC[C@H]2C1 | [C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C@H1][C][N][C][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
71,035,877 | Cc1oc2ncn(CCO)c(=O)c2c1C(N)=O | [C][C][O][C][N][=C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][=Ring1][=N][C][Branch1][C][N][=O] |
148,792,065 | CCOC(=O)COc1ccc(F)c(CCc2cc(F)cc(-c3cccc(F)c3)c2)c1F | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=C][=C][Ring2][Ring1][#Branch1][F] |
104,948,412 | Cc1ccc(C2C[C@@H](O)c3cc(F)ccc3O2)cn1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][N][C][=N][Ring2][Ring1][C] |
70,960,689 | CCC(O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O | [C][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][N][C][Branch1][C][C][=O] |
24,355,807 | CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1 | [C][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] |
11,728,117 | CCCCCCCCc1c(C2CC[NH2+]CC2)o[nH]c1=O.[Br-] | [C][C][C][C][C][C][C][C][C][=C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][O][NH1][C][Ring1][O][=O].[Br-1] |
127,015,223 | CCONC(=O)C1=CCC1 | [C][C][O][N][C][=Branch1][C][=O][C][=C][C][C][Ring1][Ring2] |
103,802,525 | COCCC1(CNS(=O)(=O)c2ccc(C#N)cc2C)CC1 | [C][O][C][C][C][Branch2][Ring1][#Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][C][Ring1][P] |
20,480,520 | CCC(=O)N(C(=O)S)c1ccc(C2=NNC(=O)CC2)cc1 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][=Branch1][C][=O][S][C][=C][C][=C][Branch1][N][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][=N] |
126,403,808 | CC[C@@H](C)Oc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1OC | [C][C][C@@H1][Branch1][C][C][O][C][=C][Branch2][Ring1][#C][/C][=C][/N][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][Ring1][=Branch2][C][Ring1][S][=O][C][=C][Branch1][C][Br][C][=C][Ring2][Ring1][=Branch2][O][C] |
16,240,288 | CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(N(C)C)cc1)n2CC.Cl | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring2][C][C].[Cl] |
148,479,659 | CC1(C)c2ccccc2-c2cc3ccc4c(B5OC(C)(C)C(C)(C)O5)cccc4c3cc21 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][=C][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#C] |
154,029,638 | CC(=O)SCC1CC(C#N)C1 | [C][C][=Branch1][C][=O][S][C][C][C][C][Branch1][Ring1][C][#N][C][Ring1][=Branch1] |
117,756,195 | CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CNC1[C@H]2C | [C][C][=C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][Ring1][O][C@@H1][C][C@H1][Branch1][C][C][C][N][C][Ring1][#Branch1][C@H1][Ring1][#Branch2][C] |
19,791,161 | Cc1c(CO)ncc(F)c1N1CCOCC1 | [C][C][=C][Branch1][Ring1][C][O][N][=C][C][Branch1][C][F][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] |
135,951,123 | CCOc1ccc(N=C(NC(=O)c2ccc(OC)cc2)N2CCN(Cc3ccccc3F)CC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][O][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][C][=C][Ring2][Ring1][P] |
154,458,317 | [NH-]c1ccc(Br)c(Cl)c1 | [NH1-1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2] |
91,350,822 | CCCCCCOCc1cccc(C(F)(F)F)c1 | [C][C][C][C][C][C][O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] |
61,434,588 | CC(C)NCc1ccccc1N(Cc1ccsc1)C1CC1 | [C][C][Branch1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
114,485,500 | Cc1cc(C(=O)O)ccc1CN(C)CC1CCCCC1 | [C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][C][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
164,203,648 | CCCCCCCC/C=C/CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCC | [C][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][P][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C] |
163,001,863 | COc1c2c(c(C(=O)O)c3c1[C@H](OC)O[C@H](OC)C3)CC(C)(C)C2 | [C][O][C][=C][C][=Branch2][Ring1][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C@H1][Branch1][Ring1][O][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Branch1] |
112,150,442 | CN=C(NCCCC(=O)N1Cc2ccccc2C1)NC1CCN(CCOC)CC1.I | [C][N][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][C][C][N][Branch1][Branch1][C][C][O][C][C][C][Ring1][#Branch2].[I] |
138,607,040 | COc1ccc(CCN(c2nc3cccc(F)c3s2)C(C)c2ccc(C(=O)O)cc2)c(C)c1C | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][N][Branch1][P][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][#C][C] |
94,024,467 | Cc1ccc2c(c1)S[C@H](C(=O)N[C@@H](C)c1nnc3n1CCC3)C2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring1] |
6,976,445 | CS(=O)(=N/C=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | [C][S][=Branch1][C][=O][=Branch2][Ring1][#Branch2][=N][/C][=C][Branch1][Ring1][/C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
102,219,047 | CN1C(=O)[C@@](C)(CC(F)(F)F)c2ccccc21 | [C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] |
46,889,433 | c1ccc(-c2ccc(NCCCCCN3Cc4ccccc4CN3)nn2)cc1 | [C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][N][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] |
138,743,619 | COc1cncc(Oc2nccc(N3Cc4ccccc4S3(=O)=O)n2)c1 | [C][O][C][=C][N][=C][C][Branch2][Ring1][=C][O][C][=N][C][=C][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=Branch1][C][=O][=O][=N][Ring1][P][=C][Ring2][Ring1][Branch2] |
144,034,133 | CCc1cnc(N2C(C)C(C)C(c3cnc4c(Nc5ccc(S(C)=O)nc5C)nccn34)C(C)C2C)nc1 | [C][C][C][=C][N][=C][Branch2][Branch1][=Branch2][N][C][Branch1][C][C][C][Branch1][C][C][C][Branch2][Ring2][Ring1][C][=C][N][=C][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][N][=C][Ring1][=Branch2][C][=N][C][=C][N][Ring2][Ring1][Ring2][Ring1][P][C][Branch1][C][C][C][Ring2][Ring1][=N][C][N][=C][Ring2][Ring2][Ring2] |
170,677,971 | CNc1ncc(C#Cc2ccc(Cn3nccn3)cn2)c2cc(NC(=O)C3CC3)ncc12 | [C][N][C][=N][C][=C][Branch2][Ring1][Branch1][C][#C][C][=C][C][=C][Branch1][=Branch2][C][N][N][=C][C][=N][Ring1][Branch1][C][=N][Ring1][N][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][C][=C][Ring2][Ring1][=C][Ring1][N] |
7,104,618 | COC(=O)c1ccc(NC(=O)[C@@H]2CCCN2/C=C/C(=O)C(F)(F)F)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch1] |
119,724,447 | Cl.NC1C2CCC(C2)C1C(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1 | [Cl].[N][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C] |
9,066,913 | COc1cc(C(=O)OCC(=O)N2CCc3ccccc32)cc2c1OCCO2 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch1][O][C][C][O][Ring1][=Branch1] |
20,895,375 | Nc1nonc1C(=O)N1CCN(C(=O)c2cccs2)CC1 | [N][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] |
141,034,822 | Nc1cc(N2CCC3(CC2)OCCO3)c(-c2ccc(F)cc2)cc1[N+](=O)[O-] | [N][C][=C][C][Branch1][P][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1] |
1,459,323 | Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)N3CCCC3)cc2c1 | [C][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N] |
113,675,329 | CC(CO)(NC1COCC1O)c1ccccc1 | [C][C][Branch1][Ring1][C][O][Branch1][#Branch2][N][C][C][O][C][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
88,815,604 | C=C(CC(C)([N+](=O)[O-])[N+](=O)[O-])C(=O)[O-] | [C][=C][Branch2][Ring1][C][C][C][Branch1][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1] |
129,864,457 | CCCC1OC(=O)OC1=C1OC(=O)O1 | [C][C][C][C][O][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C][O][C][=Branch1][C][=O][O][Ring1][Branch1] |
162,626,911 | Cc1nn2cccnc2c1-c1cc(F)cc(Cl)c1 | [C][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] |
113,677,648 | COC(=O)[C@H](CO)NC(=O)c1cc(Cl)ncc1Cl | [C][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][Cl] |
169,933,915 | Cc1cc(-c2nc(C(=O)Nc3cc4cc(CCS(C)(=O)=O)nn4cc3C(C)(C)O)co2)ccn1 | [C][C][=C][C][Branch2][Branch1][C][C][=N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][Ring1][O][C][=C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][O][=C][O][Ring2][Ring1][O][=C][C][=N][Ring2][Ring1][P] |
140,164,884 | CCOC(=O)C1(C(C)(C#N)N=Cc2ccccc2)CC1 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][Branch1][C][C][Branch1][Ring1][C][#N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
168,721,418 | CC(C)(C)c1ccnc(-c2cn(-c3ccccc3-n3c[n+](-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c4ccccc43)c3cnccc23)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][Branch2][=Branch1][Branch2][C][=C][N][Branch2][Branch1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N+1][Branch2][Ring1][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2][C][=C][N][=C][C][=C][Ring2][Ring2][#Branch1][Ring1][=Branch1][=C][Ring2][Ring2][=N] |
61,319,029 | Nc1ccc(-c2ccc(Br)s2)c(N)c1 | [N][C][=C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][=N] |
9,472,921 | C[C@@H]1CCCCN1CCCNC(=O)C[C@H]1Sc2ccccc2NC1=O | [C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O] |
77,008,287 | O=C(O)c1cncc(OCC=Cc2ccccc2)c1 | [O][=C][Branch1][C][O][C][=C][N][=C][C][Branch1][=N][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] |
120,383,304 | C[C@H](CN)NC(=O)c1cc2ccccc2s1.Cl | [C][C@H1][Branch1][Ring1][C][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2].[Cl] |
13,987,724 | CCCc1cc(C(=O)OCC)ccc1OCCCNc1cnn(C(C)C)c(=O)c1Cl | [C][C][C][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][Ring1][O][O][C][C][C][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][#Branch2][Cl] |
105,878,994 | CCSC1CCC(NCC(=O)N2CCC(C(=O)O)CC2)C1 | [C][C][S][C][C][C][C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][Ring2][Ring1][C] |
122,613,941 | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC5(C(=O)NS(=O)(=O)C6(F)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)O)C(=O)N4C3)nccc2c1 | [C][O][C][=C][C][=C][C][Branch2][=Branch1][Branch2][O][C@@H1][C][C@H1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][C][C][Ring1][Ring2][C][C@H1][Ring1][=N][/C][=C][\C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Ring2][Ring2][C][C][Ring2][Ring2][Branch1][=N][C][=C][C][Ring2][Ring2][N][=C][Ring2][Ring2][S] |
4,637,340 | Cc1sc2nc(CNC3CCCc4ccccc43)[nH]c(=O)c2c1-c1ccccc1 | [C][C][S][C][N][=C][Branch1][P][C][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
137,274,962 | O=c1[nH]c(NC2CCN(Cc3ccccn3)CC2)nc2c1cnn2-c1ccccc1 | [O][=C][NH1][C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring2][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
87,851,703 | CCCCCCC(C(=O)O)[N+](C)(C)C(=N)N | [C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N+1][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=N][N] |
111,511,218 | CCCCCCN=C(NCC)NCCOCCS(C)(=O)=O | [C][C][C][C][C][C][N][=C][Branch1][Ring2][N][C][C][N][C][C][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
58,517,758 | c1ccc2c(c1)nc1c3cccc4ccc(cn21)c43 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][C][C][=C][C][=Branch1][#Branch1][=C][N][Ring1][#C][Ring1][O][C][=Ring1][#Branch1][Ring1][O] |
155,768,652 | CC1(C(=O)N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C2COC2)CC1 | [C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring1][#C][C][C][O][C][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2] |
115,716,608 | CC(Cn1cc(Br)cn1)NCCCCC#N | [C][C][Branch1][N][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][N][C][C][C][C][C][#N] |
112,419,497 | CCNC(=NCCCOCC1CCOC1)NCCc1c(F)cccc1Cl.I | [C][C][N][C][=Branch1][=C][=N][C][C][C][O][C][C][C][C][O][C][Ring1][Branch1][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl].[I] |
122,188,534 | O=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(Oc2ccccc2)nc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N] |
125,584,001 | Cc1ccc2nsnc2c1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)o1 | [C][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][N] |
11,362,687 | CCOC(=O)c1cn(-c2ccc(OC)cc2)c2nc(N3CCC(CN)C3)c(F)cc2c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][C][Branch1][N][N][C][C][C][Branch1][Ring1][C][N][C][Ring1][#Branch1][=C][Branch1][C][F][C][=C][Ring1][=C][C][Ring2][Ring1][#Branch2][=O] |