Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccnc2c3c(ccc12)-c1cc(C(F)(F)F)ccc1S(=O)(=O)N3
InChiKey
CTFVOWLCOQMCNT-UHFFFAOYSA-N
Route Signature
f192d820d51dd32de81d9ebc329fccb524095586af564dae7ce049ebd3ced20e
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3cc93bd0a8dc22ea99745032",
"signature": "f192d820d51dd32de81d9ebc329fccb524095586af564dae7ce049ebd3ced20e",
"contentHash": "5ae66d2ca88e3b5a0cd52c982b9510c8f9b868459ecfbc49f48e2e52a50e3f5e",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_72af4371d731be6920616454",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00261",
"moleculeId": "sa_d6e0bc166207e61e17c33737",
"smiles": "COc1ccnc2c3c(ccc12)-c1cc(C(F)(F)F)ccc1S(=O)(=O)N3",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d6e0bc166207e61e17c33737",
"inchikey": "CTFVOWLCOQMCNT-UHFFFAOYSA-N",
"smiles": "COc1ccnc2c3c(ccc12)-c1cc(C(F)(F)F)ccc1S(=O)(=O)N3"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12952",
"routeId": "sa_3cc93bd0a8dc22ea99745032",
"moleculeId": "sa_d6e0bc166207e61e17c33737",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d6e0bc166207e61e17c33737",
"inchikey": "CTFVOWLCOQMCNT-UHFFFAOYSA-N",
"smiles": "COc1ccnc2c3c(ccc12)-c1cc(C(F)(F)F)ccc1S(=O)(=O)N3"
},
"smiles": "COc1ccnc2c3c(ccc12)-c1cc(C(F)(F)F)ccc1S(=O)(=O)N3",
"reactionStepId": "sa_9bc63ef81594d31a2ea571ca",
"template": null,
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"reactionStep": {
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"reactionHash": "415e5e7994a04378e0ca97d62c9ff3e2b1d65b18ba36508f5b4f13eeee3cd572"
},
"children": [
{
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"moleculeId": "sa_a9b357c2f56a08596d0aa572",
"parentId": "12952",
"isLeaf": false,
"molecule": {
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"inchikey": "PKVDPUKTKDPEMP-UHFFFAOYSA-N",
"smiles": "COc1ccnc2c(NS(=O)(=O)c3ccc(C(F)(F)F)cc3N)cccc12"
},
"smiles": "COc1ccnc2c(NS(=O)(=O)c3ccc(C(F)(F)F)cc3N)cccc12",
"reactionStepId": "sa_b04fbf1a042b4dbd200a6dd1",
"template": null,
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"reactionStep": {
"id": "sa_b04fbf1a042b4dbd200a6dd1",
"reactionHash": "0dcba73a5d19f9d841e56490f3c170052e11170dfbd8630122c99e8b036cfe90"
},
"children": [
{
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"moleculeId": "sa_3b618f175f913f88366d3729",
"parentId": "12953",
"isLeaf": false,
"molecule": {
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"inchikey": "TZFMFNDOLNJIPZ-UHFFFAOYSA-N",
"smiles": "COc1ccnc2c(NS(=O)(=O)c3ccc(C(F)(F)F)cc3N)c(Cl)ccc12"
},
"smiles": "COc1ccnc2c(NS(=O)(=O)c3ccc(C(F)(F)F)cc3N)c(Cl)ccc12",
"reactionStepId": "sa_8534aadf6d5311249f52784b",
"template": null,
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"reactionStep": {
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"reactionHash": "340c0635657b625969bf0491a3465f9dd29c3490599379d7e9e964c1d42dc2b8"
},
"children": [
{
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"moleculeId": "sa_4f10a069a02325265f82016a",
"parentId": "12954",
"isLeaf": false,
"molecule": {
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"inchikey": "BVWQOUUIZXOKLZ-UHFFFAOYSA-N",
"smiles": "COc1ccnc2c(NS(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)ccc12"
},
"smiles": "COc1ccnc2c(NS(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)ccc12",
"reactionStepId": "sa_9cd26a48ac33b63366ae153a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120214803A1;1890;1260019\",\"rsmi\":\"Cl[S:10](=[O:11])(=[O:12])[c:13]1[c:14]([N+:15](=[O:16])[O-:17])[cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][n:6][c:7]2[c:8]([NH2:9])[c:26]([Cl:27])[cH:28][cH:29][c:30]12>c1ccncc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][n:6][c:7]2[c:8]([NH:9][S:10](=[O:11])(=[O:12])[c:13]3[c:14]([N+:15](=[O:16])[O-:17])[cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]3)[c:26]([Cl:27])[cH:28][cH:29][c:30]12\"},\"mapped_reaction_smiles\":\"Cl[S:10](=[O:11])(=[O:12])[c:13]1[c:14]([N+:15](=[O:16])[O-:17])[cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][n:6][c:7]2[c:8]([NH2:9])[c:26]([Cl:27])[cH:28][cH:29][c:30]12>c1ccncc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][n:6][c:7]2[c:8]([NH:9][S:10](=[O:11])(=[O:12])[c:13]3[c:14]([N+:15](=[O:16])[O-:17])[cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]3)[c:26]([Cl:27])[cH:28][cH:29][c:30]12\"}",
"reactionStep": {
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"molecule": {
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"inchikey": "KXEMVGQZZLRLBE-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Cl"
},
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{
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"smiles": "COc1ccnc2c(N)c(Cl)ccc12"
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"smiles": "COc1ccnc2c(N)c(Cl)ccc12",
"reactionStepId": "sa_00e4cc0291943171f5ae1f78",
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"metadata": "{\"annotations\":{\"ID\":\"US20120214803A1;0945;1259804\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[c:7]2[n:6][cH:5][cH:4][c:3]([O:2][CH3:1])[c:14]2[cH:13][cH:12][c:10]1[Cl:11]>CCO.[Pd]>[CH3:1][O:2][c:3]1[cH:4][cH:5][n:6][c:7]2[c:8]([NH2:9])[c:10]([Cl:11])[cH:12][cH:13][c:14]12\"},\"mapped_reaction_smiles\":\"O=[N+:9]([O-])[c:8]1[c:7]2[n:6][cH:5][cH:4][c:3]([O:2][CH3:1])[c:14]2[cH:13][cH:12][c:10]1[Cl:11]>CCO.[Pd]>[CH3:1][O:2][c:3]1[cH:4][cH:5][n:6][c:7]2[c:8]([NH2:9])[c:10]([Cl:11])[cH:12][cH:13][c:14]12\"}",
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{
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{
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"smiles": "CO"
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]
}
]
}
]
}
]
}
}