Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCOc1ccc(CP(=O)(OCC)OCC)cc1C(F)(F)F
InChiKey
QEWWWROGPZZLEM-UHFFFAOYSA-N
Route Content Hash
a9decd0e89aea9ae85cade9c7ac39011591368fd5ac6fd759f9836e23cab618c
Route Signature
589b8974ebe9cf18ea1a9d5258a82630a0cb603e4e6ef1dd9eff33b3f58f42c2
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc002d01j019ddpqs4vn9c",
"signature": "589b8974ebe9cf18ea1a9d5258a82630a0cb603e4e6ef1dd9eff33b3f58f42c2",
"contentHash": "a9decd0e89aea9ae85cade9c7ac39011591368fd5ac6fd759f9836e23cab618c",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cxw00xwa8ddtf7purrl",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05980",
"moleculeId": "k2cv7t209ai23zj5d6jyvwfa",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k2cv7t209ai23zj5d6jyvwfa",
"inchikey": "QEWWWROGPZZLEM-UHFFFAOYSA-N",
"smiles": "CCCCCCCOc1ccc(CP(=O)(OCC)OCC)cc1C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc002e01j119ddzl3wvuwa",
"routeId": "cmisc002d01j019ddpqs4vn9c",
"moleculeId": "k2cv7t209ai23zj5d6jyvwfa",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140296183A1;0355;1590859\",\"rsmi\":\"CC[O:19][P:18]([O:20][CH2:21][CH3:22])[O:23][CH2:24][CH3:25].Cl[CH2:17][c:16]1[cH:15][c:10]([C:11]([F:12])([F:13])[F:14])[c:9]([O:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:27][cH:26]1>>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([CH2:17][P:18](=[O:19])([O:20][CH2:21][CH3:22])[O:23][CH2:24][CH3:25])[cH:26][cH:27]1\"}",
"molecule": {
"id": "k2cv7t209ai23zj5d6jyvwfa",
"inchikey": "QEWWWROGPZZLEM-UHFFFAOYSA-N",
"smiles": "CCCCCCCOc1ccc(CP(=O)(OCC)OCC)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc002e01j219ddg2viq8sj",
"routeId": "cmisc002d01j019ddpqs4vn9c",
"moleculeId": "ksn025ftbqkvbt3wmathuu32",
"parentId": "cmisc002e01j119ddzl3wvuwa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140296183A1;0353;1590858\",\"rsmi\":\"O=S(Cl)[Cl:18].O[CH2:17][c:16]1[cH:15][c:10]([C:11]([F:12])([F:13])[F:14])[c:9]([O:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:20][cH:19]1>CN(C)C=O.ClCCl.O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([CH2:17][Cl:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "ksn025ftbqkvbt3wmathuu32",
"inchikey": "WEWYUUQVUJVMTP-UHFFFAOYSA-N",
"smiles": "CCCCCCCOc1ccc(CCl)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc002e01j419ddcnbcp7gn",
"routeId": "cmisc002d01j019ddpqs4vn9c",
"moleculeId": "qxdfhi44xxdzrvjm1ku553jq",
"parentId": "cmisc002e01j219ddg2viq8sj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140296183A1;0351;1590857\",\"rsmi\":\"O=[C:17]([c:16]1[cH:15][c:10]([C:11]([F:12])([F:13])[F:14])[c:9]([O:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:20][cH:19]1)[OH:18]>CN(C)C=O.COCCO[Al+]OCCOC.Cc1ccccc1.Cc1ccccc1.[HH].[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([CH2:17][OH:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "qxdfhi44xxdzrvjm1ku553jq",
"inchikey": "UCNJLSAIAPHXKJ-UHFFFAOYSA-N",
"smiles": "CCCCCCCOc1ccc(CO)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc002f01j619ddkasxzy2j",
"routeId": "cmisc002d01j019ddpqs4vn9c",
"moleculeId": "ziz39vl2u0bouamf1hloac23",
"parentId": "cmisc002e01j419ddcnbcp7gn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140296183A1;0349;1590856\",\"rsmi\":\"F[c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][OH:8]>CC(C)(C)O.CN(C)C=O.Cl.O.[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "ziz39vl2u0bouamf1hloac23",
"inchikey": "IZMPNELNEHHIQC-UHFFFAOYSA-N",
"smiles": "CCCCCCCOc1ccc(C(=O)O)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc002f01j719ddgr48ljqi",
"routeId": "cmisc002d01j019ddpqs4vn9c",
"moleculeId": "n46de50ykhddorspbyii5f9x",
"parentId": "cmisc002f01j619ddkasxzy2j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n46de50ykhddorspbyii5f9x",
"inchikey": "BBMCTIGTTCKYKF-UHFFFAOYSA-N",
"smiles": "CCCCCCCO"
},
"children": []
},
{
"id": "cmisc002f01j819dd01jivo4p",
"routeId": "cmisc002d01j019ddpqs4vn9c",
"moleculeId": "diblylsgvvfaitpfb0cwmi4z",
"parentId": "cmisc002f01j619ddkasxzy2j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "diblylsgvvfaitpfb0cwmi4z",
"inchikey": "WZBPZYCJUADXRS-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c(C(F)(F)F)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc002f01j519ddtej9wse6",
"routeId": "cmisc002d01j019ddpqs4vn9c",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc002e01j219ddg2viq8sj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc002e01j319ddabovyi36",
"routeId": "cmisc002d01j019ddpqs4vn9c",
"moleculeId": "qdf1wg14py4uiqnx9y0w7m3j",
"parentId": "cmisc002e01j119ddzl3wvuwa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qdf1wg14py4uiqnx9y0w7m3j",
"inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N",
"smiles": "CCOP(OCC)OCC"
},
"children": []
}
]
}
}