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
5a3d7a5a645d6de6bda87e9fd8e36b1c8052914a69365c23b032be4c08084be8
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0azp047b7qddx7q4i80q",
"signature": "5a3d7a5a645d6de6bda87e9fd8e36b1c8052914a69365c23b032be4c08084be8",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0azp047a7qdd9ayhogmi",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00261",
"moleculeId": "ngu3uarz8w6aul5b6l3sco2w",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ngu3uarz8w6aul5b6l3sco2w",
"inchikey": "CTFVOWLCOQMCNT-UHFFFAOYSA-N",
"smiles": "COc1ccnc2c3c(ccc12)-c1cc(C(F)(F)F)ccc1S(=O)(=O)N3"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0azq047c7qdd9mx4et9n",
"routeId": "cmisc0azp047b7qddx7q4i80q",
"moleculeId": "ngu3uarz8w6aul5b6l3sco2w",
"parentId": null,
"reactionStepId": "mjdj61nhlk97d6tbkzmuwzkt",
"isLeaf": false,
"molecule": {
"id": "ngu3uarz8w6aul5b6l3sco2w",
"inchikey": "CTFVOWLCOQMCNT-UHFFFAOYSA-N",
"smiles": "COc1ccnc2c3c(ccc12)-c1cc(C(F)(F)F)ccc1S(=O)(=O)N3"
},
"reactionStep": {
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"reactionHash": "415e5e7994a04378e0ca97d62c9ff3e2b1d65b18ba36508f5b4f13eeee3cd572",
"template": null,
"metadata": "{\"ID\":\"US20120214803A1;1899;1260022\",\"rsmi\":\"N[c:14]1[c:13]([S:10]([NH:9][c:8]2[c:7]3[n:6][cH:5][cH:4][c:3]([O:2][CH3:1])[c:26]3[cH:25][cH:24][cH:23]2)(=[O:11])=[O:12])[cH:22][cH:21][c:16]([C:17]([F:18])([F:19])[F:20])[cH:15]1>C1CCOC1.CC(=O)O.CC(C)(C)ON=O>[CH3:1][O:2][c:3]1[cH:4][cH:5][n:6][c:7]2[c:8]3[c:23]([cH:24][cH:25][c:26]12)-[c:22]1[c:13]([cH:14][cH:15][c:16]([C:17]([F:18])([F:19])[F:20])[cH:21]1)[S:10](=[O:11])(=[O:12])[NH:9]3\"}"
},
"children": [
{
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"routeId": "cmisc0azp047b7qddx7q4i80q",
"moleculeId": "rrg5ildviacylvs47csf7ecf",
"parentId": "cmisc0azq047c7qdd9mx4et9n",
"reactionStepId": "ffl621nujvc41e2n9msr9foy",
"isLeaf": false,
"molecule": {
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"inchikey": "PKVDPUKTKDPEMP-UHFFFAOYSA-N",
"smiles": "COc1ccnc2c(NS(=O)(=O)c3ccc(C(F)(F)F)cc3N)cccc12"
},
"reactionStep": {
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"reactionHash": "0dcba73a5d19f9d841e56490f3c170052e11170dfbd8630122c99e8b036cfe90",
"template": null,
"metadata": "{\"ID\":\"US20120214803A1;1896;1260021\",\"rsmi\":\"Cl[c:24]1[c:8]([NH:9][S:10](=[O:11])(=[O:12])[c:13]2[c:14]([NH2:15])[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[c:7]2[n:6][cH:5][cH:4][c:3]([O:2][CH3:1])[c:27]2[cH:26][cH:25]1>CC(=O)O.CCOC(C)=O.O=CO.N.[Pd]>[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]([NH2:15])[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]3)[cH:24][cH:25][cH:26][c:27]12\"}"
},
"children": [
{
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"parentId": "cmisc0azq047d7qdd3wftielz",
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"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"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US20120214803A1;1893;1260020\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[c:13]([S:10]([NH:9][c:8]2[c:7]3[n:6][cH:5][cH:4][c:3]([O:2][CH3:1])[c:28]3[cH:27][cH:26][c:24]2[Cl:25])(=[O:11])=[O:12])[cH:23][cH:22][c:17]([C:18]([F:19])([F:20])[F:21])[cH:16]1>CCO.Cl[Sn]Cl>[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]([NH2:15])[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]3)[c:24]([Cl:25])[cH:26][cH:27][c:28]12\"}"
},
"children": [
{
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"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"
},
"reactionStep": {
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"reactionHash": "f043d4dccd796bc5d42b265baca9ff95f8f64bfe3d2d640e857cb8f344143ece",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
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"routeId": "cmisc0azp047b7qddx7q4i80q",
"moleculeId": "poxyfdlpdc8wccb49q8kgbah",
"parentId": "cmisc0azq047f7qddk3gnssbd",
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"isLeaf": false,
"molecule": {
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"inchikey": "NPJSYJVVPWPROX-UHFFFAOYSA-N",
"smiles": "COc1ccnc2c(N)c(Cl)ccc12"
},
"reactionStep": {
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"metadata": "{\"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\"}"
},
"children": [
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"molecule": {
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"smiles": "COc1ccnc2c([N+](=O)[O-])c(Cl)ccc12"
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"metadata": "{\"ID\":\"US20120214803A1;0942;1259803\",\"rsmi\":\"Cl[c:3]1[cH:4][cH:5][n:6][c:7]2[c:8]([N+:9](=[O:10])[O-:11])[c:12]([Cl:13])[cH:14][cH:15][c:16]12.[CH3:1][OH:2]>CO.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][n:6][c:7]2[c:8]([N+:9](=[O:10])[O-:11])[c:12]([Cl:13])[cH:14][cH:15][c:16]12\"}"
},
"children": [
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{
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"metadata": "{\"ID\":\"US20120214803A1;0939;1259802\",\"rsmi\":\"O[N+:2](=[O:1])[O-:3].[cH:4]1[c:5]2[n:6][cH:7][cH:8][c:9]([Cl:10])[c:11]2[cH:12][cH:13][c:14]1[Cl:15]>O=S(=O)(O)O>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]2[n:6][cH:7][cH:8][c:9]([Cl:10])[c:11]2[cH:12][cH:13][c:14]1[Cl:15]\"}"
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{
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{
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}
]
}
]
}
}