Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CC(=O)Nc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChiKey
KZFJUQVAHXDRJX-UHFFFAOYSA-N
Route Content Hash
ad34864d69fd0ed792dd184cd15a1b1bb92fc99abfe9d9e19ebe3c93e9c5b708
Route Signature
41796657164ff21ffed99a7db0537853c804d745358c140e25674a3cf7bce356
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzxx012e19ddpy3rqdpq",
"signature": "41796657164ff21ffed99a7db0537853c804d745358c140e25674a3cf7bce356",
"contentHash": "ad34864d69fd0ed792dd184cd15a1b1bb92fc99abfe9d9e19ebe3c93e9c5b708",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzxx012d19ddfcw0kstk",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08771",
"moleculeId": "rj446o8pegetiwy0kp5zi1jo",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rj446o8pegetiwy0kp5zi1jo",
"inchikey": "KZFJUQVAHXDRJX-UHFFFAOYSA-N",
"smiles": "C=CC(=O)Nc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzxy012f19ddopivpqf1",
"routeId": "cmisbzzxx012e19ddpy3rqdpq",
"moleculeId": "rj446o8pegetiwy0kp5zi1jo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140051703A1;0189;1490709\",\"rsmi\":\"Cl[c:13]1[n:12][c:11]([S:10][c:9]2[cH:8][cH:7][c:6]([NH:5][C:3]([CH:2]=[CH2:1])=[O:4])[cH:31][cH:30]2)[cH:29][cH:28][n:27]1.[NH2:14][c:15]1[cH:16][cH:17][c:18]([N:19]2[CH2:20][CH2:21][O:22][CH2:23][CH2:24]2)[cH:25][cH:26]1>>[CH2:1]=[CH:2][C:3](=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9]([S:10][c:11]2[n:12][c:13]([NH:14][c:15]3[cH:16][cH:17][c:18]([N:19]4[CH2:20][CH2:21][O:22][CH2:23][CH2:24]4)[cH:25][cH:26]3)[n:27][cH:28][cH:29]2)[cH:30][cH:31]1\"}",
"molecule": {
"id": "rj446o8pegetiwy0kp5zi1jo",
"inchikey": "KZFJUQVAHXDRJX-UHFFFAOYSA-N",
"smiles": "C=CC(=O)Nc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1"
},
"children": [
{
"id": "cmisbzzxy012g19ddh78pxe1t",
"routeId": "cmisbzzxx012e19ddpy3rqdpq",
"moleculeId": "jp7m34ksaxzff6rr1hut5ocn",
"parentId": "cmisbzzxy012f19ddopivpqf1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140051703A1;0202;1490721\",\"rsmi\":\"O[C:3]([CH:2]=[CH2:1])=[O:4].[NH2:5][c:6]1[cH:7][cH:8][c:9]([S:10][c:11]2[n:12][c:13]([Cl:14])[n:15][cH:16][cH:17]2)[cH:18][cH:19]1>NSc1ccc(-c2ccnc(Cl)n2)cc1>[CH2:1]=[CH:2][C:3](=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9]([S:10][c:11]2[n:12][c:13]([Cl:14])[n:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "jp7m34ksaxzff6rr1hut5ocn",
"inchikey": "RPMHXAIEFVPELO-UHFFFAOYSA-N",
"smiles": "C=CC(=O)Nc1ccc(Sc2ccnc(Cl)n2)cc1"
},
"children": [
{
"id": "cmisbzzxy012i19dd2wjbi7hd",
"routeId": "cmisbzzxx012e19ddpy3rqdpq",
"moleculeId": "ywpk75idozp6arhcca9pyi4k",
"parentId": "cmisbzzxy012g19ddh78pxe1t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ywpk75idozp6arhcca9pyi4k",
"inchikey": "NIXOWILDQLNWCW-UHFFFAOYSA-N",
"smiles": "C=CC(=O)O"
},
"children": []
},
{
"id": "cmisbzzxy012j19ddz0hhj4wj",
"routeId": "cmisbzzxx012e19ddpy3rqdpq",
"moleculeId": "blxsp3s29uhv481f7wyaovzb",
"parentId": "cmisbzzxy012g19ddh78pxe1t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140051703A1;0182;1490703\",\"rsmi\":\"Cl[c:7]1[n:8][c:9]([Cl:10])[n:11][cH:12][cH:13]1.[NH2:1][c:2]1[cH:3][cH:4][c:5]([SH:6])[cH:14][cH:15]1>C1CCOC1.CCOC(C)=O.[HH].[Na+]>[NH2:1][c:2]1[cH:3][cH:4][c:5]([S:6][c:7]2[n:8][c:9]([Cl:10])[n:11][cH:12][cH:13]2)[cH:14][cH:15]1\"}",
"molecule": {
"id": "blxsp3s29uhv481f7wyaovzb",
"inchikey": "WQRNFXFWYRXZKF-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Sc2ccnc(Cl)n2)cc1"
},
"children": [
{
"id": "cmisbzzxy012k19dd9hd7tddl",
"routeId": "cmisbzzxx012e19ddpy3rqdpq",
"moleculeId": "qjtwukkrny5wal6i480tkaj9",
"parentId": "cmisbzzxy012j19ddz0hhj4wj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qjtwukkrny5wal6i480tkaj9",
"inchikey": "BTTNYQZNBZNDOR-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(Cl)n1"
},
"children": []
},
{
"id": "cmisbzzxz012l19ddumsrhdj5",
"routeId": "cmisbzzxx012e19ddpy3rqdpq",
"moleculeId": "fcp1q3eximkqm6mjk6kp8n6f",
"parentId": "cmisbzzxy012j19ddz0hhj4wj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fcp1q3eximkqm6mjk6kp8n6f",
"inchikey": "WCDSVWRUXWCYFN-UHFFFAOYSA-N",
"smiles": "Nc1ccc(S)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzxy012h19ddsa1ws0rh",
"routeId": "cmisbzzxx012e19ddpy3rqdpq",
"moleculeId": "vr88auhqh8cr9k8e489ykchu",
"parentId": "cmisbzzxy012f19ddopivpqf1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vr88auhqh8cr9k8e489ykchu",
"inchikey": "PHNDZBFLOPIMSM-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N2CCOCC2)cc1"
},
"children": []
}
]
}
}