CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
54,152,118 | CCC(Oc1ccc(F)cc1F)C(=O)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21 |
22,183,101 | CCC(N)c1c(C)c(C)c(CC(C)C)c(CC(C)C)c1Oc1ccccc1 |
88,511,781 | CC1(S(=O)(=O)O)C=Cc2oc(-c3ccccc3)nc2C1 |
157,423,253 | CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)C/C(=N\C1CC12CC2)NNC(=O)c1cncc(C)c1 |
71,392,117 | CC(CCc1ccccc1)OS(=O)C(F)(F)F |
47,060,107 | CCOC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 |
167,706,924 | O=C(CCCCN1CCCCC1)c1cc2sc3nc(-c4ccc(CNC5CC5)cc4F)cn3c2cn1 |
153,738,013 | O=C(Oc1ccc(F)[c-]c1F)C1CCCCC1.O=C(Oc1ccc(F)[c-]c1F)C1CCCCC1.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1 |
143,606,408 | CC1(C)CNC(C)(C(=O)Nc2cnccn2)C1 |
125,750,963 | CCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccccc3C)c2C)cc1 |
141,582,987 | CN(C(=O)OC1CCN(CCNS(C)(=O)=O)CC1)c1ccccc1-c1nc(Cc2ccccc2)no1 |
29,094,592 | CCCC[C@@H](CC)CNC(=O)c1ccccc1SC(C)C |
170,543,694 | CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCC... |
47,548,152 | O=C(CN1CCC(NC(=O)c2cccs2)CC1)NCc1ccccc1F |
1,151,730 | O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C3Cc4ccccc4C3)CC2)cc1 |
58,022,770 | CN(CCO)C(=O)c1ccc(-c2nc(COC3CCN(C(=O)OC(C)(C)C)CC3)no2)cc1 |
46,999,948 | O=C(Nc1nc(-c2ccccc2)ns1)N1CCC(F)(F)CC1 |
25,615,574 | O=C1COc2cc(C(=O)NCCc3ccccc3)ccc2N1 |
16,656,493 | Cc1ccc([C@@H]2C[C@@H](SCc3ccccc3)[C@H](C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1 |
67,792,676 | CSc1cn(C2(CN(C(N)=O)c3c(C(C)C)cccc3C(C)C)CCCC2)c2ncccc12 |
66,796,787 | COC1O[C@H]([C@H](C)OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 |
89,871,451 | CC1CC[N+]2(CCCCC2)C1 |
118,474,198 | Cn1cc(-c2ccc(Cc3cc4c(cc3Cl)CN([C@H]3CCC[C@@H]3O)C4=O)cc2)cn1 |
141,941,016 | C=C[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCC=C2.[Ar] |
155,463,173 | FC(F)(F)c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-n1c2ccccc2c2cc(C(F)(F)F)ccc21 |
89,789,381 | C=C(CCc1cc(NC(=O)OC(C)(C)C)ccc1N)C1=CC=C(F)CC1 |
40,617,395 | C[C@@H]1CC(=O)NC(SC(=O)c2ccco2)=N1 |
138,528,201 | Cc1c(C(O)CN2/C(=C/NCCc3ccc4c(c3)CCOC4=O)COCC2C)ccc2c1COC2=O |
17,377,302 | CCn1cc(S(=O)(=O)Nc2ccc(F)cc2)cn1 |
57,665,863 | CC(C)Oc1ccc(S(=O)(=O)N2CCC(n3cc(CC(=O)NS(=O)(=O)c4ccccc4)c4ccccc43)CC2)cc1 |
22,410,109 | O=C1NC(=O)C(c2cn(CCCO)c3ccc(O)cc23)=C1c1c[nH]c2ccccc12 |
7,421,282 | Cc1ccc(Cl)cc1NC(=O)C[C@@H](C)n1nc(C)c(Cl)c1C |
141,373,058 | OC[C@@H](O)c1cnc(N2CCN(c3nc4ccc(F)cc4s3)CC2)c(Cl)c1 |
154,468,369 | O[C@H]1CN2CCC3CC312 |
87,624,749 | C=C(F)OS(=O)(=O)CC |
58,351,955 | CCCCCCCCCCCCCCNC(=O)C(Cc1cc(I)c(O)c(I)c1)NC(=O)CCCCCCCCCCCCC |
89,605,910 | COC1=CC(/N=N/N)=C(Cl)[C@H](I)C1C(=O)N[C@@H]1CN2CCC1CC2 |
100,285,036 | CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 |
60,104,029 | COc1cccc(-n2nc3c(c2N)C(=O)NC(=O)C3)c1 |
144,824,499 | CC(C)Oc1ccc(-c2cnc(N)c(C(N)=O)n2)cc1.CCc1nc2cccc(C#Cc3ccncc3)c2c(=O)n1-c1ccccc1 |
125,948,408 | CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)NN=Cc1cc(Cl)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 |
163,441,132 | c1ccc(-c2cccc(-c3nc(-c4cccnc4)nc(-c4ccc5c(c4)oc4c5ccc5c6ccccc6n(-c6ccccc6)c54)n3)c2)cc1 |
49,830,415 | O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3Cl)n2)c1 |
17,603,129 | COc1ccc(-c2nc(C)c(C(=O)N3CCC(C(N)=O)CC3)s2)cc1OC |
140,400,510 | CN(C)CC1=NN=C(N)/C1=N\c1ccc(C(N)O)cc1 |
159,265,966 | C.CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Oc3cccc(OC)c32)cn1 |
25,523,316 | O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Br)ccc1F |
978,006 | Cc1cc(NC(=O)Nc2ccc3c(c2)OCO3)no1 |
157,559,022 | [Cu+2].[Cu+2].[S-2].[S-2].[S-2].[Zn+2] |
71,101,443 | O=C(O)C1(c2ccccc2)N=C(c2ccccc2)N(CC2=CC=CCC2)C1C1C=CC=CC1 |
69,280,253 | CC(Oc1ccc2ccn(CC(=O)O)c2c1)c1cc(-c2ccc(OC(F)(F)F)cc2)n[nH]1 |
87,483,109 | CC(C)CC(S)C(=O)N(C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)[C@@H](CC(C)C)C(=O)NCC(=O)O |
144,266,643 | C=C/C=C(\C=C/C)c1ccc(CN2CC(c3ccc(OC)c4oc5ccccc5c34)CC2=O)c(F)c1 |
161,365,094 | C.NC[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNCCc3cccnc3)cc2)cc1)C(=O)NO |
20,598,600 | COc1ccc(CNC(=O)c2ccc3c(c2)-c2ccc(C(=O)NCc4ccc(OC)c(OC)c4)c4cccc-3c24)cc1OC |
28,375,652 | CN1CCC(N2CCC(CN(Cc3ccncc3)C(=O)c3cccc(Cl)c3)CC2)CC1 |
140,936,158 | CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2cc[nH]c12 |
88,824,296 | CCNc1nc(OC)c(C(=O)NC(CC)(CC)CN)nc1Cl |
68,325,069 | COc1ccc([C@@H](C)NC(=O)[C@H]2[C@@H](Nc3nc(Nc4ccc(N5CCN(C)CC5)c(C)c4)ncc3F)[C@@H]3C=C[C@H]2C3)cc1 |
23,422,051 | O[n+]1ccccc1-c1ccccc1 |
167,328,073 | Cc1nc(C(C)(C)C)cn1C1CCCC1 |
68,851,573 | c1ccc(CC2OCCCCCO2)cc1 |
125,906,436 | Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3C)cc2)c([N+](=O)[O-])c1 |
110,138,137 | Cc1cc(C(=O)N2CCCCC[C@@H]3N[C@H](Cc4ccccc4)C[C@@]32C)nc(N)n1 |
3,163,104 | COCCn1c(C)c(C)n2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc12 |
145,497,024 | Cc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3)nc2)c(F)c1 |
99,902,660 | C[C@@H]1CS/C(=C(/C(=O)/C=C\c2ccccc2[N+](=O)[O-])C(=O)c2ccccc2)S1 |
86,815,436 | Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)N1CCc2c(F)cccc21 |
87,090,848 | CC[Si](CC)(CC)OC(C)CN |
71,233,748 | CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)cc(Cl)c3[nH]2)CC1 |
166,856,456 | c1ccc(N(c2ccc3sc4ccc5ccccc5c4c3c2N(c2ccccc2)c2ccccc2)c2cccc3c2sc2ccccc23)cc1 |
4,801,593 | COc1ccccc1N1CCN(C(=O)Cc2ccc(Cl)cc2Cl)CC1 |
140,290,167 | O=C(OS(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(F)(F)F |
40,771,937 | O=C1C[C@@H](C(=O)c2ccccc2)N=C(N2CCCCC2)N1 |
88,823,804 | COCCCCCCCCCCCCCCCCC(C)(CO)OOOC(C)(CO)CCCCCCCCCCCCCCCCOC |
96,524,810 | NS(=O)(=O)NC[C@@H]1CCCN(c2nc(-c3cccc(Cl)c3)nc3c2CCCC3)C1 |
100,796,609 | CCc1cc(Br)cc(CC)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C |
160,434,956 | CNc1cc(O)c2c(c1)C=CC[C@H](O)[C@@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(N(C)C(=O)OC(C)(C)C)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H]1OC(C)(C)O[C@H]1CC=C2.Cc1cc(N(C)C(=O)OC(C)(C)C)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1CC=C2 |
157,009,871 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 |
135,256,909 | C=N/C(=C\C=C(/C)CNC(=O)c1nc(C)c(-c2ncc(C)c(Nc3cccnc3)n2)cc1C)c1ccc(OC)nc1 |
169,581,927 | CC1C[C@@H]1C(=O)Nc1ccc(Oc2ccc(F)c(F)c2)cn1 |
145,529,321 | C/C=C(\C=C(/COCC)C(F)(F)F)CCC(N)(CO)COP(=O)(O)O.Cc1ccc(C(F)(F)F)cc1 |
18,970,179 | CCC1(CC)C(O)CCC1(OC(=O)O)OC(=O)O |
162,762,242 | CCCC(F)(F)OCC1CCN1CC |
146,314,293 | COc1ccc(-c2ccncc2)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1 |
60,036,953 | O=c1ccc(-c2ccc(C3(c4ccc(-c5ccc(=O)oc5)cc4)CCCCC3)cc2)co1 |
75,537,143 | COCCN1C[C@H]2CN(CC3CC3)CCN2C1=O |
68,582,394 | Cc1ccc(C(=O)N[C@@H]2[C@@H](c3ccc(S(N)(=O)=O)cc3)C2(C)C)cc1 |
47,003,136 | COc1cc2c(cc1OC)S(=O)(=O)NC2=O |
100,121,637 | CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 |
67,949,698 | NC1CCN(c2ccc(Cl)c(-c3[nH]nc4ncccc34)n2)CC1 |
129,549,896 | Cc1noc(C)c1CN1C[C@]2(COCCN([C@@H](C)c3ccccc3)C2)CC1=O |
396,240 | C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 |
2,118,820 | Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccccc3C(C)C)ccc12 |
57,090,422 | Cc1ccc(S(=O)(=O)NS(N)(=O)=O)cc1 |
141,990,485 | CCC1CCC(C2CCC(C(=O)c3ccc(C(C)C)cc3)CC2)CC1 |
100,684,630 | CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl |
124,499,573 | CC(=O)N1CCC[C@@H]1c1ccc(N2CCCC2)nc1C |
21,245,076 | Cc1cc(C(=O)Cl)c2ccccn12 |
67,831,116 | C=CC1CCN(CC)C1=O.C=CN1CC(CCCC)CC1=O |
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