Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)N1c2ccc(-c3csc(C4(O)CCNCC4)n3)c(OC3CCC3)c2CC[C@@H]1C
InChiKey
APXPYZBGCWNWTK-HNNXBMFYSA-N
Route Content Hash
6ed2a9bbdd332df9809f63f4822e75eb6aab9b138489bf530627ea85f325cc5a
Route Signature
a4e84749677f5520d5a5049b03604566b94863146be17f6e94c76f666f909dc0
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07qm00rd5iddmvln309y",
"signature": "a4e84749677f5520d5a5049b03604566b94863146be17f6e94c76f666f909dc0",
"contentHash": "6ed2a9bbdd332df9809f63f4822e75eb6aab9b138489bf530627ea85f325cc5a",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07qm00rc5iddvb19sbx0",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05299",
"moleculeId": "w0zr310eciu66d992euo9gri",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "w0zr310eciu66d992euo9gri",
"inchikey": "APXPYZBGCWNWTK-HNNXBMFYSA-N",
"smiles": "COC(=O)N1c2ccc(-c3csc(C4(O)CCNCC4)n3)c(OC3CCC3)c2CC[C@@H]1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07qn00re5iddehxso3di",
"routeId": "cmisc07qm00rd5iddmvln309y",
"moleculeId": "w0zr310eciu66d992euo9gri",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150232445A1;1639;1739631\",\"rsmi\":\"CC(C)(C)OC(=O)[N:18]1[CH2:17][CH2:16][C:14]([c:13]2[s:12][cH:11][c:10](-[c:9]3[cH:8][cH:7][c:6]4[c:28]([c:22]3[O:23][CH:24]3[CH2:25][CH2:26][CH2:27]3)[CH2:29][CH2:30][C@H:31]([CH3:32])[N:5]4[C:3]([O:2][CH3:1])=[O:4])[n:21]2)([OH:15])[CH2:20][CH2:19]1>C1COCCO1.Cl>[CH3:1][O:2][C:3](=[O:4])[N:5]1[c:6]2[cH:7][cH:8][c:9](-[c:10]3[cH:11][s:12][c:13]([C:14]4([OH:15])[CH2:16][CH2:17][NH:18][CH2:19][CH2:20]4)[n:21]3)[c:22]([O:23][CH:24]3[CH2:25][CH2:26][CH2:27]3)[c:28]2[CH2:29][CH2:30][C@@H:31]1[CH3:32]\"}",
"molecule": {
"id": "w0zr310eciu66d992euo9gri",
"inchikey": "APXPYZBGCWNWTK-HNNXBMFYSA-N",
"smiles": "COC(=O)N1c2ccc(-c3csc(C4(O)CCNCC4)n3)c(OC3CCC3)c2CC[C@@H]1C"
},
"children": [
{
"id": "cmisc07qn00rf5iddclx2jrz2",
"routeId": "cmisc07qm00rd5iddmvln309y",
"moleculeId": "u7yri4t4rhgdwkr39t62hq9f",
"parentId": "cmisc07qn00re5iddehxso3di",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150232445A1;1638;1739630\",\"rsmi\":\"Br[c:10]1[cH:11][s:12][c:13]([C:14]2([OH:15])[CH2:16][CH2:17][N:18]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:26][CH2:27]2)[n:28]1.CC1(C)OB([c:9]2[cH:8][cH:7][c:6]3[c:35]([c:29]2[O:30][CH:31]2[CH2:32][CH2:33][CH2:34]2)[CH2:36][CH2:37][C@H:38]([CH3:39])[N:5]3[C:3]([O:2][CH3:1])=[O:4])OC1(C)C>C1COCCO1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.Cl[Pd+].Nc1ccccc1-c1ccccc1.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][C:3](=[O:4])[N:5]1[c:6]2[cH:7][cH:8][c:9](-[c:10]3[cH:11][s:12][c:13]([C:14]4([OH:15])[CH2:16][CH2:17][N:18]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:26][CH2:27]4)[n:28]3)[c:29]([O:30][CH:31]3[CH2:32][CH2:33][CH2:34]3)[c:35]2[CH2:36][CH2:37][C@@H:38]1[CH3:39]\"}",
"molecule": {
"id": "u7yri4t4rhgdwkr39t62hq9f",
"inchikey": "SXKLZMTVNRIPOC-SFHVURJKSA-N",
"smiles": "COC(=O)N1c2ccc(-c3csc(C4(O)CCN(C(=O)OC(C)(C)C)CC4)n3)c(OC3CCC3)c2CC[C@@H]1C"
},
"children": [
{
"id": "cmisc07qn00rg5iddzo73auba",
"routeId": "cmisc07qm00rd5iddmvln309y",
"moleculeId": "nxc9h3ymivdjcdm0d8rm34tn",
"parentId": "cmisc07qn00rf5iddclx2jrz2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150232445A1;1636;1739628\",\"rsmi\":\"Br[c:13]1[n:14][c:15]([Br:16])[cH:17][s:18]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11](=[O:12])[CH2:19][CH2:20]1>ClCCl.[Li]CCCC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([OH:12])([c:13]2[n:14][c:15]([Br:16])[cH:17][s:18]2)[CH2:19][CH2:20]1\"}",
"molecule": {
"id": "nxc9h3ymivdjcdm0d8rm34tn",
"inchikey": "JGTNMIQSBBWYDN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(O)(c2nc(Br)cs2)CC1"
},
"children": [
{
"id": "cmisc07qo00ri5iddkhmfaiec",
"routeId": "cmisc07qm00rd5iddmvln309y",
"moleculeId": "hdftj52s6kjjra0u55mi7mox",
"parentId": "cmisc07qn00rg5iddzo73auba",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hdftj52s6kjjra0u55mi7mox",
"inchikey": "MKEJZKKVVUZXIS-UHFFFAOYSA-N",
"smiles": "Brc1csc(Br)n1"
},
"children": []
},
{
"id": "cmisc07qo00rj5idds501b0e3",
"routeId": "cmisc07qm00rd5iddmvln309y",
"moleculeId": "tg4wct363kt2a9sqmp9ecixu",
"parentId": "cmisc07qn00rg5iddzo73auba",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tg4wct363kt2a9sqmp9ecixu",
"inchikey": "ROUYFJUVMYHXFJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1"
},
"children": []
}
]
},
{
"id": "cmisc07qo00rh5iddwjla1uuh",
"routeId": "cmisc07qm00rd5iddmvln309y",
"moleculeId": "c5b1i24pthfteucljsej195c",
"parentId": "cmisc07qn00rf5iddclx2jrz2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150232445A1;1637;1739629\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][c:6]2[c:25]([c:19]1[O:20][CH:21]1[CH2:22][CH2:23][CH2:24]1)[CH2:26][CH2:27][C@H:28]([CH3:29])[N:5]2[C:3]([O:2][CH3:1])=[O:4].CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][O:2][C:3](=[O:4])[N:5]1[c:6]2[cH:7][cH:8][c:9]([B:10]3[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]3)[c:19]([O:20][CH:21]3[CH2:22][CH2:23][CH2:24]3)[c:25]2[CH2:26][CH2:27][C@@H:28]1[CH3:29]\"}",
"molecule": {
"id": "c5b1i24pthfteucljsej195c",
"inchikey": "WQQLLDOWHMZMGR-AWEZNQCLSA-N",
"smiles": "COC(=O)N1c2ccc(B3OC(C)(C)C(C)(C)O3)c(OC3CCC3)c2CC[C@@H]1C"
},
"children": [
{
"id": "cmisc07qo00rk5iddrwqlu7i4",
"routeId": "cmisc07qm00rd5iddmvln309y",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc07qo00rh5iddwjla1uuh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc07qo00rl5iddvo5gkd46",
"routeId": "cmisc07qm00rd5iddmvln309y",
"moleculeId": "g9qg4waui8ctqxw48cl9j0cr",
"parentId": "cmisc07qo00rh5iddwjla1uuh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g9qg4waui8ctqxw48cl9j0cr",
"inchikey": "CHZIGXDUYDDVHV-JTQLQIEISA-N",
"smiles": "COC(=O)N1c2ccc(Br)c(OC3CCC3)c2CC[C@@H]1C"
},
"children": []
}
]
}
]
}
]
}
}