Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(OC)c(-c2cc(OC)c(-c3ccc(SC(C)(C)C)cc3)cc2OC)c1
InChiKey
NYVOAJSVKNJHHC-UHFFFAOYSA-N
Route Content Hash
b323dab0edafdd72f29b74c2404844e75778cc7c661a4bd2f224fceca875bebb
Route Signature
085c16c691450101ad9783a6a4e290863085888cfb7c3c1187d38fd5e73a6f56
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": "cmisc07l6008r5iddiwt455bl",
"signature": "085c16c691450101ad9783a6a4e290863085888cfb7c3c1187d38fd5e73a6f56",
"contentHash": "b323dab0edafdd72f29b74c2404844e75778cc7c661a4bd2f224fceca875bebb",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07l6008q5iddzcilkwmg",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08388",
"moleculeId": "atdmqqma8n4d7i3cmidugnwh",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "atdmqqma8n4d7i3cmidugnwh",
"inchikey": "NYVOAJSVKNJHHC-UHFFFAOYSA-N",
"smiles": "COc1ccc(OC)c(-c2cc(OC)c(-c3ccc(SC(C)(C)C)cc3)cc2OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07l7008s5iddreqcbmmm",
"routeId": "cmisc07l6008r5iddiwt455bl",
"moleculeId": "atdmqqma8n4d7i3cmidugnwh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080138635A1;0112;579124\",\"rsmi\":\"Br[c:11]1[cH:10][c:7]([O:8][CH3:9])[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:31][cH:30][c:27]2[O:28][CH3:29])[cH:26][c:23]1[O:24][CH3:25].CC1(C)OB([c:12]2[cH:13][cH:14][c:15]([S:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22]2)OC1(C)C>Cc1ccccc1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([O:8][CH3:9])[cH:10][c:11](-[c:12]3[cH:13][cH:14][c:15]([S:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22]3)[c:23]([O:24][CH3:25])[cH:26]2)[c:27]([O:28][CH3:29])[cH:30][cH:31]1\"}",
"molecule": {
"id": "atdmqqma8n4d7i3cmidugnwh",
"inchikey": "NYVOAJSVKNJHHC-UHFFFAOYSA-N",
"smiles": "COc1ccc(OC)c(-c2cc(OC)c(-c3ccc(SC(C)(C)C)cc3)cc2OC)c1"
},
"children": [
{
"id": "cmisc07l7008t5iddqykql7px",
"routeId": "cmisc07l6008r5iddiwt455bl",
"moleculeId": "m7sjo4rx00yx8b06f6p8hq0f",
"parentId": "cmisc07l7008s5iddreqcbmmm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080138635A1;0102;579116\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][c:6]([S:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:20][cH:19]1.CC(C)O[B:10]1[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]1>C1CCOC1.[Li]CCCC>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[cH:7][cH:8][c:9]([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "m7sjo4rx00yx8b06f6p8hq0f",
"inchikey": "LOAPXNKARMOWAX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccc(B2OC(C)(C)C(C)(C)O2)cc1"
},
"children": [
{
"id": "cmisc07l8008v5iddwwi1ep9i",
"routeId": "cmisc07l6008r5iddiwt455bl",
"moleculeId": "mzevku31hguzysjfdgr6ompx",
"parentId": "cmisc07l7008t5iddqykql7px",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mzevku31hguzysjfdgr6ompx",
"inchikey": "WHWRWEGAKBALHO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccc(Br)cc1"
},
"children": []
},
{
"id": "cmisc07l8008w5idd5ojbki1t",
"routeId": "cmisc07l6008r5iddiwt455bl",
"moleculeId": "d4f5z66c4n489ug0ou9bnvm0",
"parentId": "cmisc07l7008t5iddqykql7px",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d4f5z66c4n489ug0ou9bnvm0",
"inchikey": "MRWWWZLJWNIEEJ-UHFFFAOYSA-N",
"smiles": "CC(C)OB1OC(C)(C)C(C)(C)O1"
},
"children": []
}
]
},
{
"id": "cmisc07l7008u5iddkx5nolu4",
"routeId": "cmisc07l6008r5iddiwt455bl",
"moleculeId": "ljch0je1sgrz5p76qowsdowe",
"parentId": "cmisc07l7008s5iddreqcbmmm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080138635A1;0104;579117\",\"rsmi\":\"Br[c:6]1[c:7]([O:8][CH3:9])[cH:10][c:11]([Br:12])[c:13]([O:14][CH3:15])[cH:16]1.OB(O)[c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:21][cH:20][c:17]1[O:18][CH3:19]>C1CCOC1.O=C(O)O.[Na+].[Na+].[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([O:8][CH3:9])[cH:10][c:11]([Br:12])[c:13]([O:14][CH3:15])[cH:16]2)[c:17]([O:18][CH3:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "ljch0je1sgrz5p76qowsdowe",
"inchikey": "SNDMCSPHVSRVGG-UHFFFAOYSA-N",
"smiles": "COc1ccc(OC)c(-c2cc(OC)c(Br)cc2OC)c1"
},
"children": [
{
"id": "cmisc07l8008x5iddv47tfuuo",
"routeId": "cmisc07l6008r5iddiwt455bl",
"moleculeId": "uipfosw1dob3h46h23r7gjwu",
"parentId": "cmisc07l7008u5iddkx5nolu4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uipfosw1dob3h46h23r7gjwu",
"inchikey": "CHCLRVOURKGRSW-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)c(OC)cc1Br"
},
"children": []
},
{
"id": "cmisc07l8008y5iddqu8jyrml",
"routeId": "cmisc07l6008r5iddiwt455bl",
"moleculeId": "ajk6ct3gk6foylt9rti77yyk",
"parentId": "cmisc07l7008u5iddkx5nolu4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ajk6ct3gk6foylt9rti77yyk",
"inchikey": "QOZLFNQLIKOGDR-UHFFFAOYSA-N",
"smiles": "COc1ccc(OC)c(B(O)O)c1"
},
"children": []
}
]
}
]
}
}