Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1
InChiKey
ZTUPUNKLDDKVAZ-UHFFFAOYSA-N
Route Content Hash
15a0b12828eb9cf20b2e26ab3c126fd590f415dbb8d1484d87eb5886509e45ef
Route Signature
6104676790cbfe117f8fc501ca8099a292980545e2068c0ac726c3bc90a72583
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc008u028019ddm9v48ure",
"signature": "6104676790cbfe117f8fc501ca8099a292980545e2068c0ac726c3bc90a72583",
"contentHash": "15a0b12828eb9cf20b2e26ab3c126fd590f415dbb8d1484d87eb5886509e45ef",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc008u027z19ddoscwsjus",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02086",
"moleculeId": "aoeqwgyi3choqm27wa6lszde",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "aoeqwgyi3choqm27wa6lszde",
"inchikey": "ZTUPUNKLDDKVAZ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc008v028119ddprg8ntln",
"routeId": "cmisc008u028019ddm9v48ure",
"moleculeId": "aoeqwgyi3choqm27wa6lszde",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031871A1;0396;1831157\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[n:6][cH:7][c:8]([CH2:9][N:10]2[CH2:11][CH2:12][CH:13]([c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[CH2:20][CH2:21]2)[s:22]1>Cl.ClCCl.c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][cH:7][c:8]([CH2:9][N:10]2[CH2:11][CH2:12][CH:13]([c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[CH2:20][CH2:21]2)[s:22]1\"}",
"molecule": {
"id": "aoeqwgyi3choqm27wa6lszde",
"inchikey": "ZTUPUNKLDDKVAZ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1"
},
"children": [
{
"id": "cmisc008v028219ddooeo0p6v",
"routeId": "cmisc008u028019ddm9v48ure",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc008v028119ddprg8ntln",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc008v028319ddauny1avn",
"routeId": "cmisc008u028019ddm9v48ure",
"moleculeId": "a5pf7di3ihbpc9coq1llomyi",
"parentId": "cmisc008v028119ddprg8ntln",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031871A1;0263;1831110\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][c:2]1[n:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][CH:10]([c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[CH2:17][CH2:18]2)[s:19]1>C1COCCO1.Cl>[NH2:1][c:2]1[n:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][CH:10]([c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[CH2:17][CH2:18]2)[s:19]1\"}",
"molecule": {
"id": "a5pf7di3ihbpc9coq1llomyi",
"inchikey": "MSGAARPXFXEBCY-UHFFFAOYSA-N",
"smiles": "Nc1ncc(CN2CCC(c3ccccc3)CC2)s1"
},
"children": [
{
"id": "cmisc008v028419ddvxa2bxpf",
"routeId": "cmisc008u028019ddm9v48ure",
"moleculeId": "osddea6chz04bqvupaqzs2nv",
"parentId": "cmisc008v028319ddauny1avn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031871A1;0261;1831109\",\"rsmi\":\"Cl[CH2:13][c:12]1[cH:11][n:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[s:26]1.[NH:14]1[CH2:15][CH2:16][CH:17]([c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][cH:11][c:12]([CH2:13][N:14]2[CH2:15][CH2:16][CH:17]([c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[CH2:24][CH2:25]2)[s:26]1\"}",
"molecule": {
"id": "osddea6chz04bqvupaqzs2nv",
"inchikey": "CEYPQKFCBBGRKP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1"
},
"children": [
{
"id": "cmisc008v028519ddjmdbbv46",
"routeId": "cmisc008u028019ddm9v48ure",
"moleculeId": "shh20w54uy5ct9cgp3blll4b",
"parentId": "cmisc008v028419ddvxa2bxpf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031871A1;0260;1831108\",\"rsmi\":\"ClC[Cl:14].O[CH2:13][c:12]1[cH:11][n:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[s:15]1>O=S(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][cH:11][c:12]([CH2:13][Cl:14])[s:15]1\"}",
"molecule": {
"id": "shh20w54uy5ct9cgp3blll4b",
"inchikey": "UAGNZCPWLXIFTO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ncc(CCl)s1"
},
"children": [
{
"id": "cmisc008v028719dd61l8ce6n",
"routeId": "cmisc008u028019ddm9v48ure",
"moleculeId": "ihyxpkgu77kkafhzvx3pu3m5",
"parentId": "cmisc008v028519ddjmdbbv46",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160031871A1;0258;1831107\",\"rsmi\":\"CCO[C:13]([c:12]1[cH:11][n:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[s:15]1)=[O:14]>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][cH:11][c:12]([CH2:13][OH:14])[s:15]1\"}",
"molecule": {
"id": "ihyxpkgu77kkafhzvx3pu3m5",
"inchikey": "LCXINUDSGSPWRO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ncc(CO)s1"
},
"children": [
{
"id": "cmisc008w028919dd7yk37ena",
"routeId": "cmisc008u028019ddm9v48ure",
"moleculeId": "o4k84t4sfpfl6w18bnydrnr2",
"parentId": "cmisc008v028719dd61l8ce6n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o4k84t4sfpfl6w18bnydrnr2",
"inchikey": "HFYFUEBSUSRJIV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(NC(=O)OC(C)(C)C)s1"
},
"children": []
}
]
},
{
"id": "cmisc008v028819dd6wmt7hqp",
"routeId": "cmisc008u028019ddm9v48ure",
"moleculeId": "zurmxuwx4wooridmxqy4luwc",
"parentId": "cmisc008v028519ddjmdbbv46",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zurmxuwx4wooridmxqy4luwc",
"inchikey": "YMWUJEATGCHHMB-UHFFFAOYSA-N",
"smiles": "ClCCl"
},
"children": []
}
]
},
{
"id": "cmisc008v028619ddve0vqm2w",
"routeId": "cmisc008u028019ddm9v48ure",
"moleculeId": "ny1daqqb714wkcktyoq9swu1",
"parentId": "cmisc008v028419ddvxa2bxpf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ny1daqqb714wkcktyoq9swu1",
"inchikey": "UTBULQCHEUWJNV-UHFFFAOYSA-N",
"smiles": "c1ccc(C2CCNCC2)cc1"
},
"children": []
}
]
}
]
}
]
}
}