Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Brc1ccc(CCN2CCCC2)cc1
InChiKey
DCFGTROCEYJRAO-UHFFFAOYSA-N
Route Signature
6635396d064684b56b10350cfbf09379e93ef4d5a34a7590fe32b999e24ee42f
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09zr00f17qddetp3r1yd",
"signature": "6635396d064684b56b10350cfbf09379e93ef4d5a34a7590fe32b999e24ee42f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09zr00f07qddpeh2wuzw",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05546",
"moleculeId": "icdmvyn3paz3anawcwpi9wvf",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "icdmvyn3paz3anawcwpi9wvf",
"inchikey": "DCFGTROCEYJRAO-UHFFFAOYSA-N",
"smiles": "Brc1ccc(CCN2CCCC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09zr00f27qddo8wyod5p",
"routeId": "cmisc09zr00f17qddetp3r1yd",
"moleculeId": "icdmvyn3paz3anawcwpi9wvf",
"parentId": null,
"reactionStepId": "dvex6f90j8w74zcwyo8e9lyu",
"isLeaf": false,
"molecule": {
"id": "icdmvyn3paz3anawcwpi9wvf",
"inchikey": "DCFGTROCEYJRAO-UHFFFAOYSA-N",
"smiles": "Brc1ccc(CCN2CCCC2)cc1"
},
"reactionStep": {
"id": "dvex6f90j8w74zcwyo8e9lyu",
"reactionHash": "ed1fbe3986101467fa36a7c765b4c76c7790238a1a43dc21354368f0ce64f9b4",
"template": null,
"metadata": "{\"ID\":\"US20110281842A1;0601;1128661\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:7][CH2:6][c:5]2[cH:4][cH:3][c:2]([Br:1])[cH:14][cH:13]2)cc1.[NH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1>CC#N.CCN(CC)CC.CCOC(C)=O>[Br:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2)[cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc09zr00f37qddtgcqn582",
"routeId": "cmisc09zr00f17qddetp3r1yd",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisc09zr00f27qddo8wyod5p",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09zs00f47qddh5q4sksf",
"routeId": "cmisc09zr00f17qddetp3r1yd",
"moleculeId": "tq63ohfxaoolhnjx1cptm2qr",
"parentId": "cmisc09zr00f27qddo8wyod5p",
"reactionStepId": "acynhsebfczh3bastc33kcvw",
"isLeaf": false,
"molecule": {
"id": "tq63ohfxaoolhnjx1cptm2qr",
"inchikey": "VOZBIRPGWMZHFK-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCCc2ccc(Br)cc2)cc1"
},
"reactionStep": {
"id": "acynhsebfczh3bastc33kcvw",
"reactionHash": "8310b2364e5ac804e268ed67d7d9206e3dd232e9a05563a458e0a35f5937665e",
"template": null,
"metadata": "{\"ID\":\"US20110281842A1;0599;1128660\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:20][cH:19]1)(=[O:7])=[O:8].[OH:9][CH2:10][CH2:11][c:12]1[cH:13][cH:14][c:15]([Br:16])[cH:17][cH:18]1>CCN(CC)CC.CCOC(C)=O.CN(C)c1ccncc1.ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][c:15]([Br:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisc09zs00f57qdd4dremjt0",
"routeId": "cmisc09zr00f17qddetp3r1yd",
"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisc09zs00f47qddh5q4sksf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09zs00f67qddgmri332v",
"routeId": "cmisc09zr00f17qddetp3r1yd",
"moleculeId": "vy2dr135bkg7r4e1q1ym0og0",
"parentId": "cmisc09zs00f47qddh5q4sksf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vy2dr135bkg7r4e1q1ym0og0",
"inchikey": "PMOSJSPFNDUAFY-UHFFFAOYSA-N",
"smiles": "OCCc1ccc(Br)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}