Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)OCc2ccccc2)cc1
InChiKey
VXVIKNDOLCJZPK-UHFFFAOYSA-N
Route Content Hash
1739daccd5c691a67db90c2a2f9cc094935f1f083b454a26785060cdd8067068
Route Signature
8b9c528fd1982d9c27f64da4b931cfaebb571ab2175ded6f3a2160e45a126a5d
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzznz002x19ddu67rw0q2",
"signature": "8b9c528fd1982d9c27f64da4b931cfaebb571ab2175ded6f3a2160e45a126a5d",
"contentHash": "1739daccd5c691a67db90c2a2f9cc094935f1f083b454a26785060cdd8067068",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0coz001sa8ddkklse1ut",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05111",
"moleculeId": "b5hstdhjuupfcpye4badazz9",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b5hstdhjuupfcpye4badazz9",
"inchikey": "VXVIKNDOLCJZPK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)OCc2ccccc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzznz002y19ddqgasfbai",
"routeId": "cmisbzznz002x19ddu67rw0q2",
"moleculeId": "b5hstdhjuupfcpye4badazz9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221330A1;0248;1558961\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][CH2:14][C:15](=[O:16])[O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1>ClCCl.O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][CH2:14][C:15](=[O:16])[O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "b5hstdhjuupfcpye4badazz9",
"inchikey": "VXVIKNDOLCJZPK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)OCc2ccccc2)cc1"
},
"children": [
{
"id": "cmisbzznz002z19ddxtkq4egb",
"routeId": "cmisbzznz002x19ddu67rw0q2",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzznz002y19ddqgasfbai",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzznz003019ddyh2r2vwf",
"routeId": "cmisbzznz002x19ddu67rw0q2",
"moleculeId": "lcn30g0k1j1d8jc9svmw6192",
"parentId": "cmisbzznz002y19ddqgasfbai",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221330A1;0246;1558960\",\"rsmi\":\"Br[CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[O:1]=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([OH:9])[cH:10][cH:11]1)[OH:12]>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([OH:9])[cH:10][cH:11]1)[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "lcn30g0k1j1d8jc9svmw6192",
"inchikey": "QOXWTUFCSBOGAB-UHFFFAOYSA-N",
"smiles": "O=C(CCc1ccc(O)cc1)OCc1ccccc1"
},
"children": [
{
"id": "cmisbzzo0003119ddkmguluyg",
"routeId": "cmisbzznz002x19ddu67rw0q2",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisbzznz003019ddyh2r2vwf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzzo0003219ddndvovjot",
"routeId": "cmisbzznz002x19ddu67rw0q2",
"moleculeId": "tche5640tl7o3r7hj7yhvp6v",
"parentId": "cmisbzznz003019ddyh2r2vwf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tche5640tl7o3r7hj7yhvp6v",
"inchikey": "NMHMNPHRMNGLLB-UHFFFAOYSA-N",
"smiles": "O=C(O)CCc1ccc(O)cc1"
},
"children": []
}
]
}
]
}
}