Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)COS(=O)(=O)c1cc([N+](=O)[O-])ccc1C=Cc1ccc([N+](=O)[O-])cc1
InChiKey
ZLSWUKKAGKSZCW-UHFFFAOYSA-N
Route Content Hash
86124dadb00107e4abe3ad5200be6e7cc2267886ba167752d9f37cbc218114db
Route Signature
5bf838935b32226ab1afd2a604e342d95524b30c95384917ad54e3abac1ec336
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": "cmisc007h022m19ddpgza3jg9",
"signature": "5bf838935b32226ab1afd2a604e342d95524b30c95384917ad54e3abac1ec336",
"contentHash": "86124dadb00107e4abe3ad5200be6e7cc2267886ba167752d9f37cbc218114db",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d0v019ya8ddxwzmy4sy",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01598",
"moleculeId": "rjmuqoclkr27yqnkt7zddg1h",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rjmuqoclkr27yqnkt7zddg1h",
"inchikey": "ZLSWUKKAGKSZCW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)COS(=O)(=O)c1cc([N+](=O)[O-])ccc1C=Cc1ccc([N+](=O)[O-])cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc007h022n19dd1c8chjto",
"routeId": "cmisc007h022m19ddpgza3jg9",
"moleculeId": "rjmuqoclkr27yqnkt7zddg1h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020111369A1;0594;33920\",\"rsmi\":\"CCOP(=O)(OCC)[CH2:12][c:11]1[c:10]([S:7]([O:6][CH2:5][C:2]([CH3:1])([CH3:3])[CH3:4])(=[O:8])=[O:9])[cH:29][c:25]([N+:26](=[O:27])[O-:28])[cH:24][cH:23]1.O=[CH:13][c:14]1[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22]1>C1CCOC1.CCOC(C)=O.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[CH2:5][O:6][S:7](=[O:8])(=[O:9])[c:10]1[c:11]([CH:12]=[CH:13][c:14]2[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22]2)[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29]1\"}",
"molecule": {
"id": "rjmuqoclkr27yqnkt7zddg1h",
"inchikey": "ZLSWUKKAGKSZCW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)COS(=O)(=O)c1cc([N+](=O)[O-])ccc1C=Cc1ccc([N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisc007h022o19dddz4p73am",
"routeId": "cmisc007h022m19ddpgza3jg9",
"moleculeId": "e4kenxvmdfy1ngjvyioxrxxq",
"parentId": "cmisc007h022n19dd1c8chjto",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020111369A1;0592;33919\",\"rsmi\":\"Br[CH2:6][c:7]1[c:8]([S:9](=[O:10])(=[O:11])[O:12][CH2:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]1.CC[O:5][P:4]([O:3][CH2:2][CH3:1])[O:25][CH2:26][CH3:27]>CCOC(C)=O.Cc1ccccc1C>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][c:7]1[c:8]([S:9](=[O:10])(=[O:11])[O:12][CH2:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]1)[O:25][CH2:26][CH3:27]\"}",
"molecule": {
"id": "e4kenxvmdfy1ngjvyioxrxxq",
"inchikey": "PHIXRYKFMRGHLK-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)OCC(C)(C)C)OCC"
},
"children": [
{
"id": "cmisc007i022q19dd27dt9igv",
"routeId": "cmisc007h022m19ddpgza3jg9",
"moleculeId": "ou8iobwjzccl2r5a6jxubxl2",
"parentId": "cmisc007h022o19dddz4p73am",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020111369A1;0568;33916\",\"rsmi\":\"O=C1CCC(=O)N1[Br:13].[CH3:1][C:2]([CH3:3])([CH3:4])[CH2:5][O:6][S:7](=[O:8])(=[O:9])[c:10]1[c:11]([CH3:12])[cH:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20]1>CCOC(C)=O.ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][C:2]([CH3:3])([CH3:4])[CH2:5][O:6][S:7](=[O:8])(=[O:9])[c:10]1[c:11]([CH2:12][Br:13])[cH:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20]1\"}",
"molecule": {
"id": "ou8iobwjzccl2r5a6jxubxl2",
"inchikey": "BLIYZBAEZPOJAR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)COS(=O)(=O)c1cc([N+](=O)[O-])ccc1CBr"
},
"children": [
{
"id": "cmisc007i022s19dd1znf3d0n",
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"parentId": "cmisc007i022q19dd27dt9igv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020111369A1;0344;33904\",\"rsmi\":\"Cl[S:4]([c:3]1[c:2]([CH3:1])[cH:19][cH:18][c:14]([N+:15](=[O:16])[O-:17])[cH:13]1)(=[O:5])=[O:6].[OH:7][CH2:8][C:9]([CH3:10])([CH3:11])[CH3:12]>C1COCCO1.CCOC(C)=O.c1ccncc1>[CH3:1][c:2]1[c:3]([S:4](=[O:5])(=[O:6])[O:7][CH2:8][C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "himn1q4v0n6ktoxsoxw78e3c",
"inchikey": "SFSVUMPZAAPTKP-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)OCC(C)(C)C"
},
"children": [
{
"id": "cmisc007i022u19ddv2m4aot6",
"routeId": "cmisc007h022m19ddpgza3jg9",
"moleculeId": "kcgj0cmxpfh6e94nei34h8rf",
"parentId": "cmisc007i022s19dd1znf3d0n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kcgj0cmxpfh6e94nei34h8rf",
"inchikey": "KPSSIOMAKSHJJG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)CO"
},
"children": []
},
{
"id": "cmisc007i022v19dd745wt85f",
"routeId": "cmisc007h022m19ddpgza3jg9",
"moleculeId": "zcleppwfttrwdrro6kdv2cx3",
"parentId": "cmisc007i022s19dd1znf3d0n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "WPGVQDHXOUAJBW-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc007i022t19ddshb3aty7",
"routeId": "cmisc007h022m19ddpgza3jg9",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc007i022q19dd27dt9igv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisc007i022r19dd7wmaeinx",
"routeId": "cmisc007h022m19ddpgza3jg9",
"moleculeId": "qdf1wg14py4uiqnx9y0w7m3j",
"parentId": "cmisc007h022o19dddz4p73am",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qdf1wg14py4uiqnx9y0w7m3j",
"inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N",
"smiles": "CCOP(OCC)OCC"
},
"children": []
}
]
},
{
"id": "cmisc007i022p19ddyv6v6nwr",
"routeId": "cmisc007h022m19ddpgza3jg9",
"moleculeId": "nfwzj9qyitj1mrgtlxu7upmw",
"parentId": "cmisc007h022n19dd1c8chjto",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nfwzj9qyitj1mrgtlxu7upmw",
"inchikey": "BXRFQSNOROATLV-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
}
}