Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1c2cc(O)ccc2CCN1C1CCCC1
InChiKey
DKZGVXDXABYQLE-UHFFFAOYSA-N
Route Content Hash
f46d10d40b0b8ce38deba63d14104ba932d8516c9128ea66ac6ccd6f8606b041
Route Signature
560c8749fd1fa699badb4e564edbab0be86873c14948e3c4cb7d569ed7c9dde9
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": "cmisc002v01kx19ddgg61556u",
"signature": "560c8749fd1fa699badb4e564edbab0be86873c14948e3c4cb7d569ed7c9dde9",
"contentHash": "f46d10d40b0b8ce38deba63d14104ba932d8516c9128ea66ac6ccd6f8606b041",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cy200yna8ddwevbbk91",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02593",
"moleculeId": "wsc0u469nbd3fi56er25ouft",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wsc0u469nbd3fi56er25ouft",
"inchikey": "DKZGVXDXABYQLE-UHFFFAOYSA-N",
"smiles": "O=C1c2cc(O)ccc2CCN1C1CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc002v01ky19ddrttr2ky0",
"routeId": "cmisc002v01kx19ddgg61556u",
"moleculeId": "wsc0u469nbd3fi56er25ouft",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120071503A1;0383;1193849\",\"rsmi\":\"C[O:6][c:5]1[cH:4][c:3]2[c:9]([cH:8][cH:7]1)[CH2:10][CH2:11][N:12]([CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1)[C:2]2=[O:1]>BrB(Br)Br.c1ccccc1>[O:1]=[C:2]1[c:3]2[cH:4][c:5]([OH:6])[cH:7][cH:8][c:9]2[CH2:10][CH2:11][N:12]1[CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1\"}",
"molecule": {
"id": "wsc0u469nbd3fi56er25ouft",
"inchikey": "DKZGVXDXABYQLE-UHFFFAOYSA-N",
"smiles": "O=C1c2cc(O)ccc2CCN1C1CCCC1"
},
"children": [
{
"id": "cmisc002w01kz19ddcefvxvgi",
"routeId": "cmisc002v01kx19ddgg61556u",
"moleculeId": "ssmcfi3b778iym3rxt8ronrk",
"parentId": "cmisc002v01ky19ddrttr2ky0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120071503A1;0382;1193848\",\"rsmi\":\"CO[C:15]([N:9]([CH2:8][CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]1)[CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14]1)=[O:16]>O=P(Cl)(Cl)Cl.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:17]([cH:18]1)[C:15](=[O:16])[N:9]([CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14]1)[CH2:8][CH2:7]2\"}",
"molecule": {
"id": "ssmcfi3b778iym3rxt8ronrk",
"inchikey": "BWQDOHANDSDNLK-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(c1)C(=O)N(C1CCCC1)CC2"
},
"children": [
{
"id": "cmisc002w01l019ddgwg4v1n4",
"routeId": "cmisc002v01kx19ddgg61556u",
"moleculeId": "b2swftl1q53o1a3ruo8jquh8",
"parentId": "cmisc002w01kz19ddcefvxvgi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120071503A1;0381;1193847\",\"rsmi\":\"Cl[C:3]([O:2][CH3:1])=[O:4].[NH:5]([CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1>CCN(CC)CC.CCOCC>[CH3:1][O:2][C:3](=[O:4])[N:5]([CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1\"}",
"molecule": {
"id": "b2swftl1q53o1a3ruo8jquh8",
"inchikey": "XAXIRVXIEZBKQK-UHFFFAOYSA-N",
"smiles": "COC(=O)N(CCc1ccc(OC)cc1)C1CCCC1"
},
"children": [
{
"id": "cmisc002w01l119ddjm4ghpz1",
"routeId": "cmisc002v01kx19ddgg61556u",
"moleculeId": "jacc2bveowej9u85f56zqnhi",
"parentId": "cmisc002w01l019ddgwg4v1n4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jacc2bveowej9u85f56zqnhi",
"inchikey": "XMJHPCRAQCTCFT-UHFFFAOYSA-N",
"smiles": "COC(=O)Cl"
},
"children": []
},
{
"id": "cmisc002w01l219ddr69skr0t",
"routeId": "cmisc002v01kx19ddgg61556u",
"moleculeId": "r2mbuminqs0kklu9vub1df4i",
"parentId": "cmisc002w01l019ddgwg4v1n4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120071503A1;0380;1193846\",\"rsmi\":\"I[CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][NH2:9])[cH:15][cH:16]1>CC#N.ClCCl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][NH:9][CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "r2mbuminqs0kklu9vub1df4i",
"inchikey": "UOPBQXXCIHZESU-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCNC2CCCC2)cc1"
},
"children": [
{
"id": "cmisc002w01l319ddy7jzufuo",
"routeId": "cmisc002v01kx19ddgg61556u",
"moleculeId": "ywr4i41lnxfwtu9dccmdpgw4",
"parentId": "cmisc002w01l219ddr69skr0t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ywr4i41lnxfwtu9dccmdpgw4",
"inchikey": "LTPVSOCPYWDIFU-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCN)cc1"
},
"children": []
},
{
"id": "cmisc002w01l419ddmi9xhqbu",
"routeId": "cmisc002v01kx19ddgg61556u",
"moleculeId": "i0roafslhub6xq9l9r1j9ch7",
"parentId": "cmisc002w01l219ddr69skr0t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i0roafslhub6xq9l9r1j9ch7",
"inchikey": "PCEBAZIVZVIQEO-UHFFFAOYSA-N",
"smiles": "IC1CCCC1"
},
"children": []
}
]
}
]
}
]
}
]
}
}