CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
66,910,591 | CC(C)(C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1)c1ccc(Cl)cc1 |
125,659,226 | O=C(COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1)NNC(=O)c1ccc(Br)cc1 |
9,170,954 | COc1ccc(-c2nc(CC(=O)Nc3cccc4ncccc34)cs2)cc1 |
139,857,775 | COCCC1COC(c2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)OC1 |
153,351,878 | O=C(O)CCOCCOCCOCCOCCOCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O |
23,181,425 | CCOC(=O)OC1(CCCCCc2ccc(Cl)cc2)CO1 |
146,017,541 | CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O |
129,104,323 | CNC(=O)c1nc(N2C(=O)C(C)(C)c3ccc(-c4cnc(C)nc4)cc32)cn1C |
141,012,834 | CC(C)(C)OC(=O)C1CNCCN1S(=O)(=O)c1ccc(N)c(Cl)c1 |
66,874,838 | C1=CC2CC1OC2C1CCCCC1 |
145,744,988 | Nc1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CC(O)CC2c2ccc(Cl)cc2F)n1 |
6,948,318 | C/C(=N\O)C(=O)C(CN1CCCCC1)CN1CCCCC1 |
58,510,911 | Cc1cccc2c1oc1cc3ccccc3cc12 |
87,512,386 | [H]/N=C(N)/N=C(\N)C[C@H]1C(=O)N(C(=O)N[C@H](C)c2ccccc2)[C@@H]1C(=O)OC |
57,406,145 | COc1cc2oc(-c3ccccc3)cc(=S)c2c(OC)c1OC |
25,582,106 | C[C@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)CC1=O |
11,514,406 | COCCNS(=O)(=O)c1cccc2nonc12 |
137,478,906 | CN1CCN(c2ccc([N+](=O)[O-])c(N(C)C)c2)CC1 |
162,179,311 | C=CCCCCC1COC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OC[C@@H](c2ccccc2)O1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OC[C@@H](c2ccccc2)O1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OC[C@H](c2ccccc2)O1 |
161,438,743 | BrBr.BrCc1ccccc1.CC(=O)c1cc(Cl)c(C)cc1OCc1ccccc1.CC(=O)c1cc(Cl)c(O)cc1O.CCN.CCNC(=O)c1cc(-c2cc(Cl)c(C)cc2OCc2ccccc2)on1.CCNC(=O)c1noc(-c2cc(Cl)c(C)cc2OCc2ccccc2)c1-c1ccc(OC)cc1.CCNC(=O)c1noc(-c2cc(Cl)c(C)cc2OCc2ccccc2)c1Br.CCOC(=O)C(=O)C=C(O)c1cc(Cl)c(C)cc1OCc1ccccc1.CCOC(=O)c1cc(-c2cc(Cl)c(C)cc2OCc2ccccc2)on1.CCOCC.Cl... |
117,792,110 | CC(C)Nc1ncc(C#N)c(-c2c[nH]c3ncc(Nc4cccc(C(N)=O)c4)cc23)n1 |
23,466,235 | CC(C)OC1CCNC(=O)N1 |
154,229,339 | CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)c[nH]c3c2Cl)C1 |
159,318,200 | CCNC(=O)C1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)C(O)C1O.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(C)=O)cc4)nc32)C(O)[C@H]1O.CNC(=O)c1cnn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)c1.Nc1nc(N/N=C\C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1O |
72,014,820 | COc1cc(C)sc1C(=O)N(C)C1CCN(c2ccccn2)CC1 |
90,800,165 | O=S(=O)(Nc1cccc(CCN2CCN(c3nsc4ccccc34)CC2)c1)c1ccc2ccccc2c1 |
154,441,796 | CC(C)n1cnc(CN(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1 |
40,201,633 | CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1C[C@@H](C)O[C@@H](C)C1 |
158,684,719 | CCCN(Cc1ccc(OC)cc1)Cc1ccc(C(=O)NC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)cc1.CCCNCc1ccc(C(=O)NC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)cc1.CCOC(=O)N1CCN(Cc2ccc(C(=O)NC3=C4C[C@@H](C)C[C@H](OC... |
56,867,530 | Cc1[nH]c2c(C(=O)N3CCc4c(ncnc4N(C)C)C3)cccc2c1C |
67,809,196 | NC(=O)Oc1no[n+]([O-])c1CCl |
159,426,137 | CC(C)C(=O)COCCN1CCN(C(C)C)CC1.CC(C)C(=O)COCCN1CCN(c2ccc(C(=O)C(C)C)cn2)CC1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cc1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCCOc1ccc(-c2ccccn2)cc1.CC(C)C(=O)COCCOc1ccc(-c2ccccn2)cc1.... |
138,565,472 | Cc1ccc2c3ccccc3n(-c3cc(C#N)cc(-c4ccncc4)c3)c2c1 |
21,891,780 | CC(=O)Nc1ccc(C(Cc2ccccc2)c2nc3c([nH]2)c(=O)[nH]c(=O)n3Cc2ccoc2)cc1 |
1,369,415 | N#C/C(=C\c1cc(Br)ccc1OCc1cccc2ccccc12)C(N)=O |
44,223,080 | CCC1(C(O)C/C=C/C2=CCC[C@@H]2CCCc2ccc(C(=O)OC)s2)CCC1 |
157,753,015 | COc1cnc(O[C@@H]2CC3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\[C@@H](C)CCC[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c12.COc1cnc(O[C@@H]2CC3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\[C@@H](C)CCC[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c12.COc1cnc(O[C@@H]2CC3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]... |
159,776,367 | C=O.CC=O.Oc1ccccc1 |
166,895,660 | CCCCCCCC(C)(CCCC)S(=O)(=O)C1CC1 |
73,056,259 | CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1ccc(OC)c(OC)c1)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C |
124,829,372 | CC(=O)Nc1ccc([C@H](C)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)cc1 |
22,741,474 | CC(=O)NOCC(C)c1ccc(C)cc1 |
124,399,303 | Cc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(Br)c(Cl)c1 |
155,207,475 | O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(CC7(F)CCC7)CC6)c5)ccc2c34)C(=O)N1 |
145,526,304 | CC.CCOCOc1cc2c(c(OCOCC)c1)C(=O)O[C@H](C)C/C=C/CC/C=C/C(=N\OCc1ccccc1)C2 |
157,034,516 | CC(C)CNc1cc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)nn2ccnc12 |
138,503,131 | C=C(CC)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2C |
156,269,301 | c1ccc(-c2ccc(-c3ccccc3N(c3ccc(-c4cccc(-c5cccc6ccccc56)c4)cc3)c3cccc4c3sc3ccccc34)cc2)cc1 |
139,834,957 | C=C(C)C(=O)C(CO)(CO)C(=O)C(=C)C |
166,972,765 | CCCC(S(=O)O)C(F)(F)F |
139,376,655 | C=C(C)c1c(NCCCN(C)C)c(=O)c1=O |
87,806,251 | CCCCCCCCCCCCCc1n(CCCCCC)cc[n+]1CCC |
168,123,218 | C[N+]1=C=[N+](c2cccc(Sc3ccc4c(c3)c3ccccc3n4-c3ccccn3)c2)c2nccnc21.[Pt+2] |
93,517,979 | OC[C@H]1CCc2c(O)cccc2C1 |
158,548,144 | CC(C)(C)C1CCc2ccccc2C1O.CC(C)(C)C1N=CN=C2C=NC=C21.CC(C)(C)c1ccn(C2CCOC2=O)n1.CC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1.CC(C)c1nccc(-c2cc3c(F)cccc3[nH]2)n1.CCc1ccn2ccc(C(C)(C)C)c2c1.C[S+]([O-])c1ccc2c(C(C)(C)C)ccnc2c1.Cc1ccc(-c2nc3c(s2)C(C(C)C)CCC3)cc1.Cc1ccc2c(C(C)(C)C)cnn2c1.Cc1nc(-c2cnc(C)s2)cc(C(C)(C)C)n1.Cc1noc(-c2nonc2C(... |
122,162,318 | CCCCOc1ccc(NC(=O)NCc2nccnc2-c2ccsc2)cc1 |
91,898,239 | CCC(/N=N/c1ccccc1[N+](=O)[O-])c1ccc(O)cc1 |
16,223,813 | Cc1nsc2ccc(NC(=O)c3cc(F)cnc3NCc3ccnc4[nH]ccc34)cc12 |
160,019,469 | COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4cccs4)oc3C)cc2)cc1.COc1ccc(-c2ccc(OCc3cc(C(C)=O)oc3C)cc2)cc1 |
71,938,641 | CS(=O)(=O)CCCNC(=O)c1cc2c(s1)-c1ccccc1OC2 |
155,156,548 | C=C(C)C(=O)OCCCc1cc(-c2c(F)cc(-c3ccc(CCCCCCC)cc3)cc2F)ccc1OCC(COC(=O)CC(=O)OC)(COC(=O)CC(=O)OC)COC(=O)C(=C)C |
4,055,753 | COc1ccccc1N1CCN(C(=S)NCc2ccccc2)CC1 |
134,384,519 | COCCn1c(=O)n(C2CCCC2)c(=O)c2c(C)c(/C=N/NC=O)sc21 |
67,574,548 | CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.[O-]B([O-])Oc1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c2ccccc12 |
136,192,636 | C/C(=N/NC(=O)c1ccccc1[N+](=O)[O-])c1c(C)[nH]n(-c2ccc(I)cc2)c1=O |
160,895,580 | CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(N3CCN(Cc4ccccn4)CCN(Cc4ccccn4)CC3)n3nnc4ccccc43)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(O[Si](C)(C)C)n3nnc4ccccc43)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.C[Si](C)(C)N1CCN(Cc2ccccn2)CCN(Cc2ccccn2)CC1.C[Si](C)(C)O[Si](C)(C)C.C[Si](C)(C)n1nnc2ccc... |
23,560,336 | C1=Nc2cncnc2C1 |
100,056,083 | C[C@H](C(=O)NCCSc1ccc(Cl)cc1)N(c1ccccc1F)S(C)(=O)=O |
4,669,119 | O=C(Nc1ccc(Oc2ncccn2)c(Cl)c1)c1ccccc1F |
19,099,180 | O=[N+]([O-])c1ccc(S(=O)(=O)OP(=O)(O)O)cc1 |
121,275,970 | COC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CC5CC5)c4c3)nc(N3CCOCC3)n2)cn1 |
91,153,179 | CCC.COP(Oc1ccc(C(C)(C)C)cc1C=C(C)C)Oc1ccc(C)cc1C(C)(C)C |
54,367,083 | CCc1cc(CC)cc(CI)c1 |
166,746,795 | CCCCCCCCOc1ccc(CSC(SCc2ccc(OCCCCCCCC)cc2)C(F)C(OC(=O)c2ccccc2)C(O)COC(=O)c2ccccc2)cc1 |
213,528 | C=CCN1CCOC(c2cccc(C(F)(F)F)c2)C1 |
71,385,924 | COC(=O)c1cc(Cl)c(C)cc1[N+](=O)[O-] |
139,636,036 | COc1ccc2c(c1)-c1cccc3c(N)ccc-2c13 |
59,953,555 | CCCC[C@@H](OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)c1cnc(-c2ccccc2)o1 |
71,920,672 | CCc1c(C(=O)CSc2cn[nH]n2)[nH]c(C)c1C(C)=O |
145,364,931 | CCCCN(C)CCCOc1ccc2c(c1)ncn2-c1ccc(NC(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1 |
164,633,014 | COc1ccc(OC)c(NC(=O)[C@]2(C)CCCCC(=O)N2)c1 |
139,476,004 | COc1ccc(C2CN(C(=O)OC(C)(C)C)CC[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1 |
142,469,035 | O=c1[nH]cnc2c(F)c(Br)cc(F)c12 |
88,857 | N#CCc1cccc(C(=O)c2ccccc2)c1 |
27,477,700 | Cc1cc(N2CCCC2)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)n1 |
139,501,773 | Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCC(O)C3)CC2)c1C |
40,503,665 | COc1cccc(C2=NO[C@H](C(=O)N3CCCCC3)C2)c1 |
163,826,448 | CNS(=O)(=O)c1ccc(OC(C)C)c(Nc2ncnc(N)c2C(=N)c2ccoc2)c1 |
68,328,394 | CC(C)C[C@H](C)NCc1nc(-c2ccc(C(F)(F)F)nc2)ccc1F |
1,320,466 | COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 |
1,973 | Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12 |
142,384,782 | C1=CCCC(c2nc(-c3cccc(-c4cccc(-n5c6ccc7ccccc7c6c6ccc7c(c65)CC(c5ccccc5)=N7)c4)c3)nc(-c3cccc4c3Cc3ccccc3-4)n2)=C1 |
144,619,838 | N#Cc1cccc(N2CC(C=O)CC2=O)c1 |
58,005,335 | [C-]#[N+]c1ccc(Oc2ccc3c(c2)CCC[C@H]3C2SC(=O)NC2=O)cc1 |
42,567,900 | Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2ccsc2)CC1 |
156,118,397 | Cc1nc(N)c2c(-c3ccc(NC(=O)[C@@H](O)c4cccc(F)c4)cc3C(F)(F)F)cn(C)c2n1 |
53,297,903 | CNC(=O)Cn1c(=O)c2ccccc2n(C)c1=O |
26,871,568 | CC[C@H](C(=O)N/N=C\c1cccnc1)c1ccccc1 |
67,658,538 | CCOC(C(=O)O)(C(=O)c1nc2ccc(C)cc2s1)N1CCCCC1 |
58,899,918 | O=C(Cl)C1CCN(CCc2ccc(F)cc2)CC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.