Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1ccc(-c2csc(N3C(=O)c4ccccc4C3=O)c2C(=O)O)cc1
InChiKey
BLSHBNFYBJIHAD-UHFFFAOYSA-N
Route Content Hash
bc150ba7acaa18147861121e9772c90ac80a2481b3e45211ca0861cea7e7ef27
Route Signature
9c352f68ddf271c9e9b682f8d24ee3b460e66597f34cdeaef44a5d7f5bab72df
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzrb00ea19ddxrv4b9ea",
"signature": "9c352f68ddf271c9e9b682f8d24ee3b460e66597f34cdeaef44a5d7f5bab72df",
"contentHash": "bc150ba7acaa18147861121e9772c90ac80a2481b3e45211ca0861cea7e7ef27",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzrb00e919ddbaun2pu9",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09422",
"moleculeId": "a3hdb9prl156ennobgjumdq4",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "a3hdb9prl156ennobgjumdq4",
"inchikey": "BLSHBNFYBJIHAD-UHFFFAOYSA-N",
"smiles": "CCc1ccc(-c2csc(N3C(=O)c4ccccc4C3=O)c2C(=O)O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzrc00eb19ddp49qxpbb",
"routeId": "cmisbzzrb00ea19ddxrv4b9ea",
"moleculeId": "a3hdb9prl156ennobgjumdq4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07449490B2;0250;865939\",\"rsmi\":\"CC[O:25][C:23]([c:22]1[c:7](-[c:6]2[cH:5][cH:4][c:3]([CH2:2][CH3:1])[cH:27][cH:26]2)[cH:8][s:9][c:10]1[N:11]1[C:12](=[O:13])[c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[C:20]1=[O:21])=[O:24]>CO.Cl.O.[Na+].O>[CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][s:9][c:10]([N:11]3[C:12](=[O:13])[c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[C:20]3=[O:21])[c:22]2[C:23](=[O:24])[OH:25])[cH:26][cH:27]1\"}",
"molecule": {
"id": "a3hdb9prl156ennobgjumdq4",
"inchikey": "BLSHBNFYBJIHAD-UHFFFAOYSA-N",
"smiles": "CCc1ccc(-c2csc(N3C(=O)c4ccccc4C3=O)c2C(=O)O)cc1"
},
"children": [
{
"id": "cmisbzzrc00ec19ddy04qa0yq",
"routeId": "cmisbzzrb00ea19ddxrv4b9ea",
"moleculeId": "vw41e180s49qjsjggekgl3nt",
"parentId": "cmisbzzrc00eb19ddp49qxpbb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07449490B2;0249;865938\",\"rsmi\":\"O1[C:9](=[O:10])[c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[C:17]1=[O:18].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH2:8])[s:19][cH:20][c:21]1-[c:22]1[cH:23][cH:24][c:25]([CH2:26][CH3:27])[cH:28][cH:29]1>CC(=O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([N:8]2[C:9](=[O:10])[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]2=[O:18])[s:19][cH:20][c:21]1-[c:22]1[cH:23][cH:24][c:25]([CH2:26][CH3:27])[cH:28][cH:29]1\"}",
"molecule": {
"id": "vw41e180s49qjsjggekgl3nt",
"inchikey": "QVPNORLQETYKEL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(-c2ccc(CC)cc2)csc1N1C(=O)c2ccccc2C1=O"
},
"children": [
{
"id": "cmisbzzrc00ed19dd30wymlcd",
"routeId": "cmisbzzrb00ea19ddxrv4b9ea",
"moleculeId": "xwk2l7g7tmtudk110mx2abhx",
"parentId": "cmisbzzrc00ec19ddy04qa0yq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xwk2l7g7tmtudk110mx2abhx",
"inchikey": "SAGLQZFBTTXHFJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(-c2ccc(CC)cc2)csc1N"
},
"children": []
},
{
"id": "cmisbzzrc00ee19dd6wz456wq",
"routeId": "cmisbzzrb00ea19ddxrv4b9ea",
"moleculeId": "loff1sqqtn9wtm6vp2lsb0k8",
"parentId": "cmisbzzrc00ec19ddy04qa0yq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "loff1sqqtn9wtm6vp2lsb0k8",
"inchikey": "LGRFSURHDFAFJT-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2ccccc21"
},
"children": []
}
]
}
]
}
}