Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CCOc1ccccc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O
InChiKey
IJPFFIAGVZVCKR-UHFFFAOYSA-N
Route Content Hash
f78471efdcb67600011261ec0862db85cd55f7e1b148d4c1428a2a4cf0d75930
Route Signature
a2283a96e8343ec9def6fac31f202b299fac235c14f9fb048af7732bd1d2148a
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00dz02sm19dd2t3a5tp8",
"signature": "a2283a96e8343ec9def6fac31f202b299fac235c14f9fb048af7732bd1d2148a",
"contentHash": "f78471efdcb67600011261ec0862db85cd55f7e1b148d4c1428a2a4cf0d75930",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d4z01sga8dd254nk6jr",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00787",
"moleculeId": "nhn9w6lyd0lkwumr64azdegm",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nhn9w6lyd0lkwumr64azdegm",
"inchikey": "IJPFFIAGVZVCKR-UHFFFAOYSA-N",
"smiles": "CN(CCOc1ccccc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc00e002sn19dd6y9qw30d",
"routeId": "cmisc00dz02sm19dd2t3a5tp8",
"moleculeId": "nhn9w6lyd0lkwumr64azdegm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046649A1;0448;1840374\",\"rsmi\":\"C[O:23][C:21]([c:20]1[c:19]([NH:18][C:16]([N:2]([CH3:1])[CH2:3][CH2:4][O:5][c:6]2[c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13][cH:14][cH:15]2)=[O:17])[cH:27][cH:26][cH:25][cH:24]1)=[O:22]>C1CCOC1.Cl.O.O.[Li]O>[CH3:1][N:2]([CH2:3][CH2:4][O:5][c:6]1[c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13][cH:14][cH:15]1)[C:16](=[O:17])[NH:18][c:19]1[c:20]([C:21](=[O:22])[OH:23])[cH:24][cH:25][cH:26][cH:27]1\"}",
"molecule": {
"id": "nhn9w6lyd0lkwumr64azdegm",
"inchikey": "IJPFFIAGVZVCKR-UHFFFAOYSA-N",
"smiles": "CN(CCOc1ccccc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O"
},
"children": [
{
"id": "cmisc00e002so19ddw40ktgbu",
"routeId": "cmisc00dz02sm19dd2t3a5tp8",
"moleculeId": "np747avfm7mptj49xteqyzdj",
"parentId": "cmisc00e002sn19dd6y9qw30d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046649A1;0447;1840373\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([N:7]=[C:8]=[O:9])[cH:25][cH:26][cH:27][cH:28]1.[NH:10]([CH3:11])[CH2:12][CH2:13][O:14][c:15]1[c:16]([C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22][cH:23][cH:24]1>CCN(CC)CC.Cl.ClCCl.O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][C:8](=[O:9])[N:10]([CH3:11])[CH2:12][CH2:13][O:14][c:15]2[c:16]([C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26][cH:27][cH:28]1\"}",
"molecule": {
"id": "np747avfm7mptj49xteqyzdj",
"inchikey": "BCHOXRIOFIJURY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccccc1NC(=O)N(C)CCOc1ccccc1C(C)(C)C"
},
"children": [
{
"id": "cmisc00e002sp19ddi0ndv3to",
"routeId": "cmisc00dz02sm19dd2t3a5tp8",
"moleculeId": "gq4a2e8sddbok5x1bfa4vg87",
"parentId": "cmisc00e002so19ddw40ktgbu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046649A1;0428;1840362\",\"rsmi\":\"CC(C)(C)O[C:1](=O)[NH:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13][cH:14][cH:15]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][NH:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "gq4a2e8sddbok5x1bfa4vg87",
"inchikey": "JHGQZQSIKLEBGN-UHFFFAOYSA-N",
"smiles": "CNCCOc1ccccc1C(C)(C)C"
},
"children": [
{
"id": "cmisc00e002sr19dd60qafqr5",
"routeId": "cmisc00dz02sm19dd2t3a5tp8",
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"parentId": "cmisc00e002sp19ddi0ndv3to",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046649A1;0427;1840361\",\"rsmi\":\"Cl[CH2:10][CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[OH:11][c:12]1[c:13]([C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19][cH:20][cH:21]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][c:12]1[c:13]([C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "t1gx7tzwm2x1b6fleojfbs4d",
"inchikey": "WFICCAKGOJSMKC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOc1ccccc1C(C)(C)C"
},
"children": [
{
"id": "cmisc00e002ss19ddzxt8kei6",
"routeId": "cmisc00dz02sm19dd2t3a5tp8",
"moleculeId": "wq76qmcrq8zy5s72k8qhoy5p",
"parentId": "cmisc00e002sr19dd60qafqr5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046649A1;0426;1840360\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH2:10][Cl:11]>C1CCOC1.Cl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][Cl:11]\"}",
"molecule": {
"id": "wq76qmcrq8zy5s72k8qhoy5p",
"inchikey": "VACLTXTYDFLHJW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCCl"
},
"children": [
{
"id": "cmisc00e002su19ddef8fia0c",
"routeId": "cmisc00dz02sm19dd2t3a5tp8",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc00e002sv19ddd05m6fm9",
"routeId": "cmisc00dz02sm19dd2t3a5tp8",
"moleculeId": "pcgtuc188thk5kmi37zhj1jc",
"parentId": "cmisc00e002ss19ddzxt8kei6",
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"metadata": null,
"molecule": {
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"inchikey": "VKPPFDPXZWFDFA-UHFFFAOYSA-N",
"smiles": "NCCCl"
},
"children": []
}
]
},
{
"id": "cmisc00e002st19ddqb0xxtzr",
"routeId": "cmisc00dz02sm19dd2t3a5tp8",
"moleculeId": "xpcn8abcmrqt5ae5y314t7kf",
"parentId": "cmisc00e002sr19dd60qafqr5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xpcn8abcmrqt5ae5y314t7kf",
"inchikey": "WJQOZHYUIDYNHM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccccc1O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00e002sq19ddxgofbbh8",
"routeId": "cmisc00dz02sm19dd2t3a5tp8",
"moleculeId": "r6qxrjnox5cegllalj0fqp1s",
"parentId": "cmisc00e002so19ddw40ktgbu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r6qxrjnox5cegllalj0fqp1s",
"inchikey": "ATFKBWNEVZUSKC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccccc1N=C=O"
},
"children": []
}
]
}
]
}
}