Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CCN(Cc1ccc(C(C)(C)C)cc1)C(=O)c1cc(Cl)cc2cc[nH]c12)c1cccc(C)c1
InChiKey
PNFJHRMUNNSDKL-UHFFFAOYSA-N
Route Content Hash
5bc4b309ba308ba58d49f6657b10bb02bf41885c89ff2cc84bf26c44f572738f
Route Signature
dd3d32cc1e99786fa84583031eeb416c6d2078c75c3f06e538c359bdeecfb45c
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwov0031zfddvl2vhi01",
"signature": "dd3d32cc1e99786fa84583031eeb416c6d2078c75c3f06e538c359bdeecfb45c",
"contentHash": "5bc4b309ba308ba58d49f6657b10bb02bf41885c89ff2cc84bf26c44f572738f",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwov0030zfdd1m4rsiqt",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-04782",
"moleculeId": "v43jibc9ns1d4skf43747y2s",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "v43jibc9ns1d4skf43747y2s",
"inchikey": "PNFJHRMUNNSDKL-UHFFFAOYSA-N",
"smiles": "CCN(CCN(Cc1ccc(C(C)(C)C)cc1)C(=O)c1cc(Cl)cc2cc[nH]c12)c1cccc(C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwow0032zfdd43yevazu",
"routeId": "cmisbzwov0031zfddvl2vhi01",
"moleculeId": "v43jibc9ns1d4skf43747y2s",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060030613A1;0827;326305\",\"rsmi\":\"O[C:18](=[O:19])[c:20]1[c:21]2[nH:22][cH:23][cH:24][c:25]2[cH:26][c:27]([Cl:28])[cH:29]1.[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][NH:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17]1)[c:30]1[cH:31][cH:32][cH:33][c:34]([CH3:35])[cH:36]1>CCN=C=NCCCN(C)C.Cl.ClCCl>[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][N:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17]1)[C:18](=[O:19])[c:20]1[c:21]2[nH:22][cH:23][cH:24][c:25]2[cH:26][c:27]([Cl:28])[cH:29]1)[c:30]1[cH:31][cH:32][cH:33][c:34]([CH3:35])[cH:36]1\"}",
"molecule": {
"id": "v43jibc9ns1d4skf43747y2s",
"inchikey": "PNFJHRMUNNSDKL-UHFFFAOYSA-N",
"smiles": "CCN(CCN(Cc1ccc(C(C)(C)C)cc1)C(=O)c1cc(Cl)cc2cc[nH]c12)c1cccc(C)c1"
},
"children": [
{
"id": "cmisbzwow0033zfdd87e5ujqn",
"routeId": "cmisbzwov0031zfddvl2vhi01",
"moleculeId": "amqs9k7t7cnc0di63crq8hjn",
"parentId": "cmisbzwow0032zfdd43yevazu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060030613A1;0495;326103\",\"rsmi\":\"O=[CH:7][c:8]1[cH:9][cH:10][c:11]([C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17]1.[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][NH2:6])[c:18]1[cH:19][cH:20][cH:21][c:22]([CH3:23])[cH:24]1>CO.O.B.[Na+]>[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][NH:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17]1)[c:18]1[cH:19][cH:20][cH:21][c:22]([CH3:23])[cH:24]1\"}",
"molecule": {
"id": "amqs9k7t7cnc0di63crq8hjn",
"inchikey": "BAXQLFUOMZNIFO-UHFFFAOYSA-N",
"smiles": "CCN(CCNCc1ccc(C(C)(C)C)cc1)c1cccc(C)c1"
},
"children": [
{
"id": "cmisbzwox0035zfddi6c43dmb",
"routeId": "cmisbzwov0031zfddvl2vhi01",
"moleculeId": "trnqs1ob5s5vrvauhhmyy5cl",
"parentId": "cmisbzwow0033zfdd87e5ujqn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "trnqs1ob5s5vrvauhhmyy5cl",
"inchikey": "OTXINXDGSUFPNU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(C=O)cc1"
},
"children": []
},
{
"id": "cmisbzwox0036zfddljqddlym",
"routeId": "cmisbzwov0031zfddvl2vhi01",
"moleculeId": "dppyec0hdqjmatu2m6jru5xs",
"parentId": "cmisbzwow0033zfdd87e5ujqn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dppyec0hdqjmatu2m6jru5xs",
"inchikey": "FTMVEUXYYDLYFH-UHFFFAOYSA-N",
"smiles": "CCN(CCN)c1cccc(C)c1"
},
"children": []
}
]
},
{
"id": "cmisbzwow0034zfddqrw3vp0j",
"routeId": "cmisbzwov0031zfddvl2vhi01",
"moleculeId": "ok5ufhu1vmmnwamuru440lrb",
"parentId": "cmisbzwow0032zfdd43yevazu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060030613A1;0493;326101\",\"rsmi\":\"Br[c:4]1[c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10][c:11]([Cl:12])[cH:13]1.[O:1]=[C:2]=[O:3]>C1CCOC1.CCCCCC.O.[Li]CCCC>[O:1]=[C:2]([OH:3])[c:4]1[c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10][c:11]([Cl:12])[cH:13]1\"}",
"molecule": {
"id": "ok5ufhu1vmmnwamuru440lrb",
"inchikey": "NQDMTJYCOYPTOZ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Cl)cc2cc[nH]c12"
},
"children": [
{
"id": "cmisbzwox0037zfddovk7wi7d",
"routeId": "cmisbzwov0031zfddvl2vhi01",
"moleculeId": "cy6t0vfy0sytuat4urg7hbvd",
"parentId": "cmisbzwow0034zfddqrw3vp0j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cy6t0vfy0sytuat4urg7hbvd",
"inchikey": "CBQDZTGRYHTJRO-UHFFFAOYSA-N",
"smiles": "Clc1cc(Br)c2[nH]ccc2c1"
},
"children": []
},
{
"id": "cmisbzwox0038zfdd0e244j21",
"routeId": "cmisbzwov0031zfddvl2vhi01",
"moleculeId": "jb21py9e5oqxathkgo36y0v8",
"parentId": "cmisbzwow0034zfddqrw3vp0j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jb21py9e5oqxathkgo36y0v8",
"inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
"smiles": "O=C=O"
},
"children": []
}
]
}
]
}
}