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 Signature
91578bde73d944e53e9c532cfc1b19f25861c8dce685dcc431d04e300a62d252
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_08e1df82ab5a6aa218878244",
"signature": "91578bde73d944e53e9c532cfc1b19f25861c8dce685dcc431d04e300a62d252",
"contentHash": "5de073061cfc5e08e635c2cf7f6b70c5bceac9f364d57b61e81deba26299e2eb",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_1c07d3b8c08adea5b6da20b6",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07491",
"moleculeId": "sa_53ad56767161190c1efc676c",
"smiles": "Cc1nnc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_53ad56767161190c1efc676c",
"inchikey": "VTDJBXQYCPBDBY-UHFFFAOYSA-N",
"smiles": "Cc1nnc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16230",
"routeId": "sa_08e1df82ab5a6aa218878244",
"moleculeId": "sa_53ad56767161190c1efc676c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_53ad56767161190c1efc676c",
"inchikey": "VTDJBXQYCPBDBY-UHFFFAOYSA-N",
"smiles": "Cc1nnc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1"
},
"smiles": "Cc1nnc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1",
"reactionStepId": "sa_e06876ace366847f5822f531",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_e06876ace366847f5822f531",
"reactionHash": "4d77cb2de07138de2ccb87b5585604fcd778d129dd264e2433bc54e6d4c536f0"
},
"children": [
{
"id": "16231",
"routeId": "sa_08e1df82ab5a6aa218878244",
"moleculeId": "sa_76dfc9998e7618eca7af66c5",
"parentId": "16230",
"isLeaf": true,
"molecule": {
"id": "sa_76dfc9998e7618eca7af66c5",
"inchikey": "FIIDVVUUWRJXLF-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OCc2ccccc2)cc1"
},
"smiles": "Nc1ccc(OCc2ccccc2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16232",
"routeId": "sa_08e1df82ab5a6aa218878244",
"moleculeId": "sa_441673c0a7533d9ac09ed0d1",
"parentId": "16230",
"isLeaf": false,
"molecule": {
"id": "sa_441673c0a7533d9ac09ed0d1",
"inchikey": "XZNGFDIIMTUDLO-UHFFFAOYSA-N",
"smiles": "Cc1nnc(-c2cc3c(Cl)ncnc3cn2)o1"
},
"smiles": "Cc1nnc(-c2cc3c(Cl)ncnc3cn2)o1",
"reactionStepId": "sa_c4113142bdeaf23e6fb66ae2",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_c4113142bdeaf23e6fb66ae2",
"reactionHash": "b2e5c381b2e82fe0ea4c234cea8e081ce0e99772c5a4a85d343a2021f223f095"
},
"children": [
{
"id": "16233",
"routeId": "sa_08e1df82ab5a6aa218878244",
"moleculeId": "sa_d517a437dcbb9a3f8dd0577e",
"parentId": "16232",
"isLeaf": true,
"molecule": {
"id": "sa_d517a437dcbb9a3f8dd0577e",
"inchikey": "IVRTWLXZVOGNQN-UHFFFAOYSA-N",
"smiles": "Cc1nnc(-c2cc3c(=O)[nH]cnc3cn2)o1"
},
"smiles": "Cc1nnc(-c2cc3c(=O)[nH]cnc3cn2)o1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16234",
"routeId": "sa_08e1df82ab5a6aa218878244",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "16232",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}