Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nnc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
InChiKey
VTDJBXQYCPBDBY-UHFFFAOYSA-N
Route Content Hash
f9efa77211148ab72c1d3708dc94aa24a133c11b0d46c22848135432a3aea691
Route Signature
8728c8f3230e5158c6417b52e3142d5d2398ccaa28efc1eef914194346b0ddaf
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": "cmisc09x8006o7qdd147ki9d3",
"signature": "8728c8f3230e5158c6417b52e3142d5d2398ccaa28efc1eef914194346b0ddaf",
"contentHash": "f9efa77211148ab72c1d3708dc94aa24a133c11b0d46c22848135432a3aea691",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09x8006n7qdddcyvi8nd",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07491",
"moleculeId": "xpx5kbu9e99hyuxy3rc1nmdg",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xpx5kbu9e99hyuxy3rc1nmdg",
"inchikey": "VTDJBXQYCPBDBY-UHFFFAOYSA-N",
"smiles": "Cc1nnc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09x8006p7qddqsywgees",
"routeId": "cmisc09x8006o7qdd147ki9d3",
"moleculeId": "xpx5kbu9e99hyuxy3rc1nmdg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06207669B1;;505459\",\"rsmi\":\"Cl[c:15]1[c:8]2[cH:7][c:6](-[c:5]3[n:4][n:3][c:2]([CH3:1])[o:31]3)[n:11][cH:10][c:9]2[n:12][cH:13][n:14]1.[NH2:16][c:17]1[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[cH:29][cH:30]1>>[CH3:1][c:2]1[n:3][n:4][c:5](-[c:6]2[cH:7][c:8]3[c:9]([cH:10][n:11]2)[n:12][cH:13][n:14][c:15]3[NH:16][c:17]2[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[cH:29][cH:30]2)[o:31]1\"}",
"molecule": {
"id": "xpx5kbu9e99hyuxy3rc1nmdg",
"inchikey": "VTDJBXQYCPBDBY-UHFFFAOYSA-N",
"smiles": "Cc1nnc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1"
},
"children": [
{
"id": "cmisc09x8006q7qdddko0wurh",
"routeId": "cmisc09x8006o7qdd147ki9d3",
"moleculeId": "kc6exrlwui10lu9en0i9btax",
"parentId": "cmisc09x8006p7qddqsywgees",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06207669B1;;505458\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:16].O=[c:15]1[c:8]2[cH:7][c:6](-[c:5]3[n:4][n:3][c:2]([CH3:1])[o:17]3)[n:11][cH:10][c:9]2[n:12][cH:13][nH:14]1>>[CH3:1][c:2]1[n:3][n:4][c:5](-[c:6]2[cH:7][c:8]3[c:9]([cH:10][n:11]2)[n:12][cH:13][n:14][c:15]3[Cl:16])[o:17]1\"}",
"molecule": {
"id": "kc6exrlwui10lu9en0i9btax",
"inchikey": "XZNGFDIIMTUDLO-UHFFFAOYSA-N",
"smiles": "Cc1nnc(-c2cc3c(Cl)ncnc3cn2)o1"
},
"children": [
{
"id": "cmisc09x9006s7qdd44eeaqje",
"routeId": "cmisc09x8006o7qdd147ki9d3",
"moleculeId": "geu7l8x3vqgp21wox7d3aw5f",
"parentId": "cmisc09x8006q7qdddko0wurh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "geu7l8x3vqgp21wox7d3aw5f",
"inchikey": "IVRTWLXZVOGNQN-UHFFFAOYSA-N",
"smiles": "Cc1nnc(-c2cc3c(=O)[nH]cnc3cn2)o1"
},
"children": []
},
{
"id": "cmisc09x9006t7qddffb50f2l",
"routeId": "cmisc09x8006o7qdd147ki9d3",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc09x8006q7qdddko0wurh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc09x8006r7qddm6lp64d7",
"routeId": "cmisc09x8006o7qdd147ki9d3",
"moleculeId": "oqjz4jkiaagfbl6guohdcv8i",
"parentId": "cmisc09x8006p7qddqsywgees",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oqjz4jkiaagfbl6guohdcv8i",
"inchikey": "FIIDVVUUWRJXLF-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OCc2ccccc2)cc1"
},
"children": []
}
]
}
}