CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
130,288,838 | Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4cccc(C(=O)O)c4)c3)n2)cn1 |
7,220,776 | O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)c1n[nH]c(=O)c2ccccc12 |
170,349,447 | CCOc1cc(N)c(/C=N/C2CCC(C)(O)CC2)cc1NC(=O)c1cccc(N)[n+]1O |
139,789,578 | C[C@H](NS(=O)(=O)c1ccc(-c2cc3ccccc3o2)cc1)C(=O)O |
88,403,038 | CCOc1ccccc1CN(C[C@@H]1C[C@H](S)CN1)[C@H](C(N)=O)[C@@H](C)CC |
59,389,537 | CCCCc1cc(=O)oc2nc(O/N=C(\C3CC3)N3CCN(C)CC3)[nH]c(=O)c12 |
70,900,791 | COC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2N2NC(C(F)(F)F)C=C2C)cnc1OC |
154,127,359 | CCCCCCCCOC(=O)CCCCCOCCOCCCCCC(=O)OCCCCCCCC |
19,805,216 | CCCCCCCC(=O)OC(O)CCC |
69,303,701 | CN(Cc1cc2ccccc2n1C)C(=O)C=Cc1ccc(C(CC(=O)N2CCOCC2)C(N)=O)nc1 |
97,048,578 | CC(C)[C@@H](C)N(C(=O)NCc1cccc(C#N)c1)C1CC1 |
168,408,486 | c1ccc(-c2c3ccccc3c(-c3ccc4oc5ccccc5c4c3)c3ccccc23)cc1.c1ccc2c(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)cccc2c1.c1ccc2c(c1)cc(-c1c3ccccc3c(-c3ccc4oc5ccccc5c4c3)c3ccccc13)c1ccccc12.c1ccc2cc(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)ccc2c1 |
86,691,785 | Clc1ccnc(-c2cnn3ccncc23)n1 |
1,719,539 | Clc1ccc(OC/C=C2\Oc3c(Cl)cc(Cl)cc3[C@@H]2N2CCCCC2)c(Cl)c1 |
167,073,501 | C=CC/C=C(\C)Cc1ccc(C=C)c(SC(/C=C\C)=C/C)n1 |
125,143,535 | COCC[C@@H]1COCCN1c1ncnc2ccccc12 |
155,151,644 | c1cc2c(n1)ncc1[nH]c(-c3ccc4[nH]ncc4c3)c3c(c12)CCCC3 |
144,243,909 | CC(C)C.CC1CCCC(OC(=O)C2OC(C)CS2)C1 |
40,036,768 | CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)[C@@H]1CCCN(c2cnccn2)C1 |
142,818,087 | COc1cc(-c2cccc(CN3CCC(C)CC3)c2)cc(C2CC2)c1C |
66,720,448 | CC(=O)N[C@@H]1CN(C2CCCCC2)c2ccccc2NC1=O |
165,124,554 | C=CC(=O)N[C@H]1NC[C@@H](c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)cc4Cl)c3c2OC)[C@H]1CCOC |
166,750,151 | O=C1c2ccccc2C(O)N1C(COc1ccccc1)c1ccccc1 |
26,405,778 | COc1ccccc1CNCc1ccc(OC[C@H](O)CN2CCCCC2)cc1 |
160,070,951 | CCC(O)CNc1nc(C)nc2ccn(Cc3ccccn3)c12.CCCCNc1nc(C)nc2ccn(Cc3cc(OC4CCOC4)c(OC)cn3)c12.CCCCNc1nc(C)nc2ccn(Cc3cc(OC4CCOC4)c(OC)cn3)c12.CCCCNc1nc(C)nc2ccn(Cc3ncc(C)c(OC)c3C)c12.CCOCCNc1nc(C)nc2ccn(Cc3ccccn3)c12.COCCNc1nc(C)nc2ccn(Cc3ncc(C)c(OC)c3C)c12 |
53,370,661 | COc1ccc(CCNc2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)cc1 |
134,181,418 | CC1C(=O)N(c2ccc3c(=O)c(C(=O)NC(C4CC4)C(F)(F)F)cn(-c4ncc(F)cc4F)c3n2)CC1O |
10,414,981 | OC1(CCCc2ccc(-c3nn[nH]n3)cc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1 |
72,842,504 | CSc1ccc(C(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cc1 |
40,872,700 | COc1ccc(CCNC(=O)[C@@H]2CS[C@H]3c4ccc(OC)c(OC)c4C(=O)N23)cc1 |
28,690,520 | Cc1cc(C)cc(-n2c(=O)[nH]c(C)c(CC(=O)O)c2=O)c1 |
124,605,558 | CC(C)OCCCN1C(=O)C(=O)C(=C(O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccnc1 |
121,536,109 | O=C(Nc1ccc(F)cc1NC1CC1)C1CCN(CC(F)F)CC1 |
17,609,837 | COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2ccccc2)cc1 |
118,937,202 | CC(C)CCCCCCCCC(=O)OCCCC(C)C |
164,746,000 | COCN(C)CCCCN(COC)C(=O)CCCCC(C)=O |
70,160,750 | CC(=O)NCC1C[C@@H](c2ccc(C3CCSCC3)c(F)c2)C(=O)O1 |
18,454,270 | COC(OC)[Si]CCCCCCC(CCCCCC[Si]C(OC)OC)(CCCCCC[Si]C(OC)OC)O[Si] |
4,148,697 | O=C(Cn1cccnc1=O)c1ccc(Br)cc1 |
139,515,788 | CC[C@@H]1[C@@H](C)CC[C@H](C)C[C@@H]1F |
57,511,487 | COc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1 |
88,826,765 | O=C(CC[C@H](NC(=O)c1ccccc1)C(=O)ON[C@@H]1CCCc2ccccc21)ON[C@@H]1CCCc2ccccc21 |
16,719,782 | COC1=CC(=O)c2c(c(C)c(CO)n2C)C1=O |
159,400,481 | NCC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccccc2F)nc1.O=C(N1CCCCC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccccc1F |
97,171,058 | CC(C)(C)OC(=O)N1CC[C@@H]([S@@+]([O-])Cc2ccc(Cl)nc2)C1 |
53,554,233 | CCc1nc(N2CCSCC2)sc1C |
144,820,758 | CC.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21 |
3,132,750 | C=CCc1ccccc1OCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC |
139,338,659 | CC(=O)OC1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)C(=O)O |
53,827,003 | COC1=C2CC(CCC#N)CC3CCOC(=C23)CN1OC |
157,544,776 | Brc1ccc(-c2nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)n2)cc1 |
156,803,525 | CN1CCN(c2cccc3cnccc23)C(=O)C1=O |
163,271,753 | COC(=O)c1ccc2cc(N3CCC[C@@H]3C)nn2c1 |
166,004,529 | Cc1coc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)cc3CO)C2)n1 |
24,530,718 | CS(=O)(=O)N1CCN(C(=O)COC(=O)Cc2cccc3ccccc23)CC1 |
22,567,019 | COc1ccc(CN(Cc2ccc(Cl)cc2)C(=O)c2ccccc2-n2cccc2)cc1 |
71,301,821 | CC(C)(C)OC(=O)N1CC[C@H](Sc2ncccn2)C1 |
29,139,486 | CCOC(=O)N1CCN(C(=O)c2cn(CCF)c3c(F)c(OC)c(F)cc3c2=O)CC1 |
4,692,494 | Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |
121,404,349 | FC(F)(F)c1cc(-c2nc(-c3cc(-n4c5ccccc5c5ccc(-n6c7ccccc7c7ccccc76)cc54)cc(-n4c5ccccc5c5ccc(-n6c7ccccc7c7ccccc76)cc54)c3)nc3c2ccc2ccccc23)cc(C(F)(F)F)c1 |
143,528,772 | COc1cc2c3c([nH]c2cc1F)C(c1cccc(O)c1)N1C(=O)N(CCCN2CCCCCC2)C(=O)[C@@H]1C3 |
142,222,955 | CC.CN1CCSc2ccccc21 |
129,478,567 | CN(C)c1nccc([C@@H]2CN(C(=O)c3cc(Cl)cn3C)CCO2)n1 |
40,174,561 | Cc1ccc(CNC(=O)NCCCNc2ccc(C(F)(F)F)cn2)cc1F |
644,392 | COc1cccc(/N=C2\SC(C(=O)Nc3ccccc3F)CC(=O)N2C)c1 |
155,587,144 | CC(C)(C)OC(=O)CCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c2ncnn12 |
2,522,084 | COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)c(OC)c1OC |
47,934,871 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(C(C)C)[nH]n1 |
169,234,544 | COC(C)(C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]3O)ccc12 |
143,817,724 | C=C(C)c1ccc(-c2csc(C)n2)cc1.CC.CC |
52,503,757 | CCCn1ccc2cc(NC(=O)[C@H]3CCCN(C(=O)N4CCCC4)C3)ccc21 |
58,207,887 | CCOCC(C)Nc1ncc(-c2cc(-c3ccccc3)c3nccn3c2)s1 |
136,084,290 | O=S(=O)([O-])c1ccc(O)c(/C=N/CCCC/N=C/c2cc(S(=O)(=O)[O-])ccc2O)c1.[Co].[Na+].[Na+] |
167,392,620 | Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC4(C)C |
27,064,956 | O=c1cc(CSc2nnc(NC[C@H]3CCCO3)s2)c2c(ccc3ccccc32)o1 |
51,360,058 | COc1ccc(-c2nc3ccc(Cl)cn3c2Cc2ccccc2)cc1OC |
166,832,609 | CC(C)c1ccccc1[C@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NSc4cc(N=O)c5c(n4)OC[C@H](CC4CCOCC4)N5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1 |
142,243,084 | O=C(Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21)N(CCCCCc1ccc(C(F)(F)F)cc1)C1CCNCC1 |
100,722,784 | Cc1ccc(-c2nnc(N(C)C[C@H]3COc4ccccc4O3)n2C)s1 |
68,822,927 | COc1cc(OC)cc(C(=O)N2CCC(Cc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)cc3)CC2)c1 |
166,856,636 | CN(C)CCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c2cccc(S(C)(=O)=O)c2c1=O |
67,549,709 | CC(C)(C)OC(=O)N1CCN(c2ncc(S(C)(=O)=O)s2)CC1 |
137,070,101 | Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(OCc4ccc(Cl)cc4)c(Cl)c3)S2)cc1 |
46,704,081 | Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O |
137,132,978 | CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)cc1 |
89,421,727 | CCC/C(=N\C(C)(C)C)c1ccc2ncccc2c1 |
67,468,261 | CN(c1ncc(-n2ccc(C(N)=O)c2)cn1)C1(c2ncccc2F)CC(F)C1 |
12,009,994 | CCCC(=O)O[C@@H](CC)CCCC[C@H](C)OC(=O)CCC |
131,781,986 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
163,459,521 | CCO/N=C1\C[C@]2(C)C([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@]2(C)C2CC=C3C(CC[C@H](O)C3(C)C)[C@]12C |
20,796,178 | COc1ccc2ncc(CN)c([C@H](F)CCC3(C(=O)NO)CCN(CCNc4cc(F)cc(F)c4F)CC3)c2c1 |
67,977,689 | CC1CCCCC1Oc1nc(-c2ccncn2)cc(=O)n1C |
49,856,532 | COC(=O)CC(NC(=O)c1ccccc1)c1cccc(Cl)c1 |
89,898,615 | COc1ccc(CC/C=C/C2CCC(c3ccc(C)c(F)c3F)CC2)c(F)c1F |
70,366,510 | CC1(O)CC(=O)CO1 |
157,341,302 | [C-]#[N+]c1ccc(OC)c(C(=O)O)c1.[C-]#[N+]c1ccc(OC)c(C(=O)OC)c1 |
54,462,042 | CCCCCCC[SiH]1CCC(CCCCc2ccc(F)cc2)CC1 |
1,032,999 | O=C(Nc1nnc(SCc2ccc(F)cc2)s1)[C@@H]1COc2ccccc2O1 |
97,534,840 | C[C@H](NC(=S)Nc1ccc(Cl)cc1)c1nc2cc(C(=O)O)ccc2n1Cc1ccco1 |
66,583,671 | CCOC(=O)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2C#N)CC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.