Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1
InChiKey
ATKZKAYWARYLBW-UHFFFAOYSA-N
Route Content Hash
6fc90ede691cd34f161ffbfac37d5759cd57b56257d9dc6189f3b49af30c8435
Route Signature
cc7c867db9370cb8f7499651aef77af3675f512239b29d5f353afbbad3b73815
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": "cmisc0abz01m47qddohfyf3zn",
"signature": "cc7c867db9370cb8f7499651aef77af3675f512239b29d5f353afbbad3b73815",
"contentHash": "6fc90ede691cd34f161ffbfac37d5759cd57b56257d9dc6189f3b49af30c8435",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aby01m37qddrijkjfp0",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03780",
"moleculeId": "s0rqs9itxe4u9qjn2oj9w9so",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s0rqs9itxe4u9qjn2oj9w9so",
"inchikey": "ATKZKAYWARYLBW-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0abz01m57qddzsjwrzrm",
"routeId": "cmisc0abz01m47qddohfyf3zn",
"moleculeId": "s0rqs9itxe4u9qjn2oj9w9so",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040034036A1;0044;132911\",\"rsmi\":\"O=C(C(Cl)(Cl)Cl)[N:8]1[CH2:7][CH2:6][N:5]([c:4]2[c:3]([O:2][CH3:1])[cH:28][cH:27][c:12]([S:13](=[O:14])(=[O:15])[NH:16][c:17]3[c:18]([O:19][CH3:20])[c:21]([Cl:22])[cH:23][c:24]([Cl:25])[cH:26]3)[cH:11]2)[CH2:10][CH2:9]1>C1CCOC1.Cl.[K+].O>[CH3:1][O:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][NH:8][CH2:9][CH2:10]2)[cH:11][c:12]([S:13](=[O:14])(=[O:15])[NH:16][c:17]2[c:18]([O:19][CH3:20])[c:21]([Cl:22])[cH:23][c:24]([Cl:25])[cH:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "s0rqs9itxe4u9qjn2oj9w9so",
"inchikey": "ATKZKAYWARYLBW-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1"
},
"children": [
{
"id": "cmisc0abz01m67qddcjjuam7w",
"routeId": "cmisc0abz01m47qddohfyf3zn",
"moleculeId": "tfgi63ct7aebx2kahjxmgdgs",
"parentId": "cmisc0abz01m57qddzsjwrzrm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040034036A1;0036;132908\",\"rsmi\":\"Cl[S:19]([c:18]1[cH:17][c:4]([N:5]2[CH2:6][CH2:7][N:8]([C:9](=[O:10])[C:11]([Cl:12])([Cl:13])[Cl:14])[CH2:15][CH2:16]2)[c:3]([O:2][CH3:1])[cH:34][cH:33]1)(=[O:20])=[O:21].[NH2:22][c:23]1[c:24]([O:25][CH3:26])[c:27]([Cl:28])[cH:29][c:30]([Cl:31])[cH:32]1>ClCCCl.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][N:8]([C:9](=[O:10])[C:11]([Cl:12])([Cl:13])[Cl:14])[CH2:15][CH2:16]2)[cH:17][c:18]([S:19](=[O:20])(=[O:21])[NH:22][c:23]2[c:24]([O:25][CH3:26])[c:27]([Cl:28])[cH:29][c:30]([Cl:31])[cH:32]2)[cH:33][cH:34]1\"}",
"molecule": {
"id": "tfgi63ct7aebx2kahjxmgdgs",
"inchikey": "YQSCOQLUQXVFRI-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1"
},
"children": [
{
"id": "cmisc0abz01m77qdd5raodqs5",
"routeId": "cmisc0abz01m47qddohfyf3zn",
"moleculeId": "vx4zaxvcrh1pao0mwkqtstjv",
"parentId": "cmisc0abz01m67qddcjjuam7w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040034036A1;0035;132907\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[c:10]([Cl:11])[cH:9][c:7]([Cl:8])[cH:6]1>CO.Cl.[Fe].N>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([Cl:8])[cH:9][c:10]1[Cl:11]\"}",
"molecule": {
"id": "vx4zaxvcrh1pao0mwkqtstjv",
"inchikey": "FCNJFFUXQXCKFS-UHFFFAOYSA-N",
"smiles": "COc1c(N)cc(Cl)cc1Cl"
},
"children": [
{
"id": "cmisc0abz01m97qdde4bx5oiy",
"routeId": "cmisc0abz01m47qddohfyf3zn",
"moleculeId": "bqx8jt6g50f74gw47pgxi8p0",
"parentId": "cmisc0abz01m77qdd5raodqs5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040034036A1;0034;132906\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[c:4]([Cl:5])[cH:6][c:7]([Cl:8])[cH:9][c:10]1[N+:11](=[O:12])[O-:13]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][c:7]([Cl:8])[cH:9][c:10]1[N+:11](=[O:12])[O-:13]\"}",
"molecule": {
"id": "bqx8jt6g50f74gw47pgxi8p0",
"inchikey": "OQRXLBNJKPMELG-UHFFFAOYSA-N",
"smiles": "COc1c(Cl)cc(Cl)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0ac001ma7qddglmv98gx",
"routeId": "cmisc0abz01m47qddohfyf3zn",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0abz01m97qdde4bx5oiy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc0ac001mb7qddippytuwq",
"routeId": "cmisc0abz01m47qddohfyf3zn",
"moleculeId": "rcwzjw7q8aa49o04rzbmigbg",
"parentId": "cmisc0abz01m97qdde4bx5oiy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rcwzjw7q8aa49o04rzbmigbg",
"inchikey": "LYPMXMBQPXPNIQ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(Cl)cc(Cl)c1O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0abz01m87qddpl144sde",
"routeId": "cmisc0abz01m47qddohfyf3zn",
"moleculeId": "wh0fwhlo8v945otyoh6tzt3u",
"parentId": "cmisc0abz01m67qddcjjuam7w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wh0fwhlo8v945otyoh6tzt3u",
"inchikey": "CLRFMWVQFRXHPZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)Cl)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1"
},
"children": []
}
]
}
]
}
}