Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)C1CCN(C=O)CC1
InChiKey
VMFNCEGXMMQUKL-LBPRGKRZSA-N
Route Content Hash
50df60bda48fd8ec90bc1723e4045a4129c47fa1a0372bf37710bedcd8ed8842
Route Signature
737a8ea3e8782a52685e30fda20dea1d0fcfb902c4f017dec5547c54dc366049
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0az904567qddx2nl74y4",
"signature": "737a8ea3e8782a52685e30fda20dea1d0fcfb902c4f017dec5547c54dc366049",
"contentHash": "50df60bda48fd8ec90bc1723e4045a4129c47fa1a0372bf37710bedcd8ed8842",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0az804557qddcpddenks",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00426",
"moleculeId": "a4r03w2lavhkr70xyuwvyb6d",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "a4r03w2lavhkr70xyuwvyb6d",
"inchikey": "VMFNCEGXMMQUKL-LBPRGKRZSA-N",
"smiles": "C[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)C1CCN(C=O)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0az904567qddx2nl74y4",
"moleculeId": "a4r03w2lavhkr70xyuwvyb6d",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160222028A1;0860;1915339\",\"rsmi\":\"CO[C:10]([c:9]1[cH:8][cH:7][c:6]2[c:5]([cH:14]1)[O:4][CH2:3][C@H:2]([CH3:1])[N:16]([C:17](=[O:18])[CH:19]1[CH2:20][CH2:21][N:22]([CH:23]=[O:24])[CH2:25][CH2:26]1)[CH2:15]2)=[O:11].[NH2:12][OH:13]>C1CCOC1.CO.[Na+].O>[CH3:1][C@H:2]1[CH2:3][O:4][c:5]2[c:6]([cH:7][cH:8][c:9]([C:10](=[O:11])[NH:12][OH:13])[cH:14]2)[CH2:15][N:16]1[C:17](=[O:18])[CH:19]1[CH2:20][CH2:21][N:22]([CH:23]=[O:24])[CH2:25][CH2:26]1\"}",
"molecule": {
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"smiles": "C[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)C1CCN(C=O)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160222028A1;0858;1915338\",\"rsmi\":\"CCO[CH:19]=[O:20].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[CH2:11][N:12]([C:13](=[O:14])[CH:15]1[CH2:16][CH2:17][NH:18][CH2:21][CH2:22]1)[C@@H:23]([CH3:24])[CH2:25][O:26]2>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[CH2:11][N:12]([C:13](=[O:14])[CH:15]1[CH2:16][CH2:17][N:18]([CH:19]=[O:20])[CH2:21][CH2:22]1)[C@@H:23]([CH3:24])[CH2:25][O:26]2\"}",
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},
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{
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"metadata": "{\"ID\":\"US20160222028A1;0852;1915337\",\"rsmi\":\"CC(C)(C)OC(=O)[N:18]1[CH2:17][CH2:16][CH:15]([C:13]([N:12]2[CH2:11][c:8]3[c:7]([cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:10][cH:9]3)[O:24][CH2:23][C@@H:21]2[CH3:22])=[O:14])[CH2:20][CH2:19]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[CH2:11][N:12]([C:13](=[O:14])[CH:15]1[CH2:16][CH2:17][NH:18][CH2:19][CH2:20]1)[C@@H:21]([CH3:22])[CH2:23][O:24]2\"}",
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},
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"metadata": "{\"ID\":\"US20160222028A1;0850;1915336\",\"rsmi\":\"O[C:13](=[O:14])[CH:15]1[CH2:16][CH2:17][N:18]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:26][CH2:27]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[CH2:11][NH:12][C@@H:28]([CH3:29])[CH2:30][O:31]2>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[CH2:11][N:12]([C:13](=[O:14])[CH:15]1[CH2:16][CH2:17][N:18]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:26][CH2:27]1)[C@@H:28]([CH3:29])[CH2:30][O:31]2\"}",
"molecule": {
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"inchikey": "RAEWCHNBUISMBI-HNNXBMFYSA-N",
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{
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"metadata": "{\"ID\":\"US20160222028A1;0837;1915334\",\"rsmi\":\"Br[c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:10][cH:9][c:8]1[CH2:11][NH:12][C@@H:13]([CH3:14])[CH2:15][OH:16]>CC(C)O.O=C(O)O.[Cu]I.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[CH2:11][NH:12][C@@H:13]([CH3:14])[CH2:15][O:16]2\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20160222028A1;0835;1915333\",\"rsmi\":\"Br[CH2:10][c:9]1[c:7]([Br:8])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:17][cH:16]1.[NH2:11][C@@H:12]([CH3:13])[CH2:14][OH:15]>C1CCOC1.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[c:9]([CH2:10][NH:11][C@@H:12]([CH3:13])[CH2:14][OH:15])[cH:16][cH:17]1\"}",
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{
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}