Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1CCN(c2ccc(CCc3ccc(CN)cc3)nc2)CC1
InChiKey
ZPBNKBMFZZBZAT-UHFFFAOYSA-N
Route Content Hash
ea1d9809f473a72a10722c3039e50b52c1018b0c9d0687d1db4b2a2487b81f77
Route Signature
3ffb97e4542d60649942f1a08c31f09b7e4ce74576216e3d94bac88147fd3316
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0atk03ii7qddq0tio8z6",
"signature": "3ffb97e4542d60649942f1a08c31f09b7e4ce74576216e3d94bac88147fd3316",
"contentHash": "ea1d9809f473a72a10722c3039e50b52c1018b0c9d0687d1db4b2a2487b81f77",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0atk03ih7qddc33pxb13",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00357",
"moleculeId": "orxiyeidnym1h7w1bnzshqbj",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "orxiyeidnym1h7w1bnzshqbj",
"inchikey": "ZPBNKBMFZZBZAT-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCN(c2ccc(CCc3ccc(CN)cc3)nc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0atl03ij7qddtz752qrg",
"routeId": "cmisc0atk03ii7qddq0tio8z6",
"moleculeId": "orxiyeidnym1h7w1bnzshqbj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08999989B2;0650;1601035\",\"rsmi\":\"[N-]=[N+]=[N:19][CH2:18][c:17]1[cH:16][cH:15][c:14]([CH2:13][CH2:12][c:11]2[n:10][cH:9][c:8]([N:7]3[CH2:6][CH2:5][N:4]([C:2]([CH3:1])=[O:3])[CH2:25][CH2:24]3)[cH:23][cH:22]2)[cH:21][cH:20]1>C.CCOC(C)=O.CO.[Pd]>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][N:7]([c:8]2[cH:9][n:10][c:11]([CH2:12][CH2:13][c:14]3[cH:15][cH:16][c:17]([CH2:18][NH2:19])[cH:20][cH:21]3)[cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
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"smiles": "CC(=O)N1CCN(c2ccc(CCc3ccc(CN)cc3)nc2)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08999989B2;0648;1601034\",\"rsmi\":\"Cl[CH2:18][c:17]1[cH:16][cH:15][c:14]([CH2:13][CH2:12][c:11]2[cH:10][cH:9][c:8]([N:7]3[CH2:6][CH2:5][N:4]([C:2]([CH3:1])=[O:3])[CH2:27][CH2:26]3)[cH:25][n:24]2)[cH:23][cH:22]1.[N-:19]=[N+:20]=[N-:21]>CCOC(C)=O.CN(C)C=O.O=C(O)O.[Na+].[Na+].[Na+]>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][N:7]([c:8]2[cH:9][cH:10][c:11]([CH2:12][CH2:13][c:14]3[cH:15][cH:16][c:17]([CH2:18][N:19]=[N+:20]=[N-:21])[cH:22][cH:23]3)[n:24][cH:25]2)[CH2:26][CH2:27]1\"}",
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"smiles": "CC(=O)N1CCN(c2ccc(CCc3ccc(CN=[N+]=[N-])cc3)nc2)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08999989B2;0646;1601033\",\"rsmi\":\"ClC[Cl:19].O[CH2:18][c:17]1[cH:16][cH:15][c:14]([CH2:13][CH2:12][c:11]2[cH:10][cH:9][c:8]([N:7]3[CH2:6][CH2:5][N:4]([C:2]([CH3:1])=[O:3])[CH2:25][CH2:24]3)[cH:23][n:22]2)[cH:21][cH:20]1>O=S(Cl)Cl>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][N:7]([c:8]2[cH:9][cH:10][c:11]([CH2:12][CH2:13][c:14]3[cH:15][cH:16][c:17]([CH2:18][Cl:19])[cH:20][cH:21]3)[n:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
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"smiles": "CC(=O)N1CCN(c2ccc(CCc3ccc(CCl)cc3)nc2)CC1"
},
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{
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"metadata": "{\"ID\":\"US08999989B2;0640;1601030\",\"rsmi\":\"CC(=O)OC(=O)[CH3:1].CC(C)(C)O[C:2](=[O:3])[N:4]1[CH2:5][CH2:6][N:7]([c:8]2[cH:9][n:10][c:11]([CH2:12][CH2:13][c:14]3[cH:15][cH:16][c:17]([CH2:18][OH:19])[cH:20][cH:21]3)[cH:22][cH:23]2)[CH2:24][CH2:25]1>C1CCOC1.CCN(CC)CC.ClCCl.O=C(O)C(F)(F)F>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][N:7]([c:8]2[cH:9][n:10][c:11]([CH2:12][CH2:13][c:14]3[cH:15][cH:16][c:17]([CH2:18][OH:19])[cH:20][cH:21]3)[cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
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"inchikey": "AQRILOWZXOAUAS-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCN(c2ccc(CCc3ccc(CO)cc3)nc2)CC1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
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{
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"metadata": "{\"ID\":\"US08999989B2;0638;1601029\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][cH:14][c:15]([CH:16]=[CH:17][c:18]3[cH:19][cH:20][c:21]([CH2:22][OH:23])[cH:24][cH:25]3)[n:26][cH:27]2)[CH2:28][CH2:29]1>C.CCOC(C)=O.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][cH:14][c:15]([CH2:16][CH2:17][c:18]3[cH:19][cH:20][c:21]([CH2:22][OH:23])[cH:24][cH:25]3)[n:26][cH:27]2)[CH2:28][CH2:29]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(CCc3ccc(CO)cc3)nc2)CC1"
},
"children": [
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"metadata": "{\"ID\":\"US08999989B2;0636;1601028\",\"rsmi\":\"O=[CH:16][c:15]1[cH:14][cH:13][c:12]([N:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:29][CH2:28]2)[cH:27][n:26]1.c1ccc([P+](c2ccccc2)(c2ccccc2)[CH2:17][c:18]2[cH:19][cH:20][c:21]([CH2:22][OH:23])[cH:24][cH:25]2)cc1>C1CCOC1.CC(C)(C)O.O.Cl.[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][cH:14][c:15]([CH:16]=[CH:17][c:18]3[cH:19][cH:20][c:21]([CH2:22][OH:23])[cH:24][cH:25]3)[n:26][cH:27]2)[CH2:28][CH2:29]1\"}",
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{
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{
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}
}