Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(CC)Nc1ccc(C(=O)OC)cc1NC(=O)Cn1cccn1
InChiKey
MPFDGCWFSSGUHC-UHFFFAOYSA-N
Route Content Hash
9f0523e30fde017b5bceec20d57e08b479fa127ac66e6f1799cc22501decca80
Route Signature
065b814bdf82355d39d9bf6135a73bb5c1fc90720a49c28d0f9df4581f191768
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc001v01hh19ddyui74f6u",
"signature": "065b814bdf82355d39d9bf6135a73bb5c1fc90720a49c28d0f9df4581f191768",
"contentHash": "9f0523e30fde017b5bceec20d57e08b479fa127ac66e6f1799cc22501decca80",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cxo00wxa8ddwgi6snij",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06654",
"moleculeId": "sf3eyjla1gkn50f8v613ejfz",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sf3eyjla1gkn50f8v613ejfz",
"inchikey": "MPFDGCWFSSGUHC-UHFFFAOYSA-N",
"smiles": "CCC(CC)Nc1ccc(C(=O)OC)cc1NC(=O)Cn1cccn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc001w01hi19ddzbxqp2p0",
"routeId": "cmisc001v01hh19ddyui74f6u",
"moleculeId": "sf3eyjla1gkn50f8v613ejfz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094450A1;2029;1510222\",\"rsmi\":\"O[C:10](=[O:11])[CH2:12][n:13]1[cH:14][cH:15][cH:16][n:17]1.[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[NH:6][c:7]1[c:8]([NH2:9])[cH:18][c:19]([C:20](=[O:21])[O:22][CH3:23])[cH:24][cH:25]1>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCCl.O.On1nnc2cccnc21>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[NH:6][c:7]1[c:8]([NH:9][C:10](=[O:11])[CH2:12][n:13]2[cH:14][cH:15][cH:16][n:17]2)[cH:18][c:19]([C:20](=[O:21])[O:22][CH3:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "sf3eyjla1gkn50f8v613ejfz",
"inchikey": "MPFDGCWFSSGUHC-UHFFFAOYSA-N",
"smiles": "CCC(CC)Nc1ccc(C(=O)OC)cc1NC(=O)Cn1cccn1"
},
"children": [
{
"id": "cmisc001w01hj19ddhnx39j5q",
"routeId": "cmisc001v01hh19ddyui74f6u",
"moleculeId": "u23n3tbtdpngkbwgzpzhuukd",
"parentId": "cmisc001w01hi19ddzbxqp2p0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094450A1;1945;1510198\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[c:7]([NH:6][CH:3]([CH2:2][CH3:1])[CH2:4][CH3:5])[cH:17][cH:16][c:11]([C:12](=[O:13])[O:14][CH3:15])[cH:10]1>CCO.[Pd]>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[NH:6][c:7]1[c:8]([NH2:9])[cH:10][c:11]([C:12](=[O:13])[O:14][CH3:15])[cH:16][cH:17]1\"}",
"molecule": {
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"inchikey": "ADEGGSDEYFUBJH-UHFFFAOYSA-N",
"smiles": "CCC(CC)Nc1ccc(C(=O)OC)cc1N"
},
"children": [
{
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"parentId": "cmisc001w01hj19ddhnx39j5q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094450A1;1942;1510197\",\"rsmi\":\"F[c:7]1[c:8]([N+:9](=[O:10])[O-:11])[cH:12][c:13]([C:14](=[O:15])[O:16][CH3:17])[cH:18][cH:19]1.[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[NH2:6]>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[NH:6][c:7]1[c:8]([N+:9](=[O:10])[O-:11])[cH:12][c:13]([C:14](=[O:15])[O:16][CH3:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "igmn0dsrr297jk7im10uwhh0",
"inchikey": "ONPCMJPZCKPJMV-UHFFFAOYSA-N",
"smiles": "CCC(CC)Nc1ccc(C(=O)OC)cc1[N+](=O)[O-]"
},
"children": [
{
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"template": null,
"metadata": null,
"molecule": {
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"smiles": "CCC(N)CC"
},
"children": []
},
{
"id": "cmisc001x01hn19ddz7b2nl2s",
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"parentId": "cmisc001w01hl19ddbxeyyuh4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094450A1;1939;1510196\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][c:7]([N+:8](=[O:9])[O-:10])[c:11]([F:12])[cH:13][cH:14]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([N+:8](=[O:9])[O-:10])[c:11]([F:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "aqy92pj7cvmn6kjov5ssy1lj",
"inchikey": "CNJJSTPBUHAEFH-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc001x01ho19ddm2c6y5pn",
"routeId": "cmisc001v01hh19ddyui74f6u",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc001x01hp19dda0t1ylkk",
"routeId": "cmisc001v01hh19ddyui74f6u",
"moleculeId": "rjyq4cf99eajn2s57zs5vprp",
"parentId": "cmisc001x01hn19ddz7b2nl2s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rjyq4cf99eajn2s57zs5vprp",
"inchikey": "BOJWTAQWPVBIPG-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c([N+](=O)[O-])c1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc001w01hk19ddp7cef7rf",
"routeId": "cmisc001v01hh19ddyui74f6u",
"moleculeId": "sg970tpji11cuactg5pvxskb",
"parentId": "cmisc001w01hi19ddzbxqp2p0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LOSKNFQZTWYZHI-UHFFFAOYSA-N",
"smiles": "O=C(O)Cn1cccn1"
},
"children": []
}
]
}
}