Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCC1=C(C(=O)OCCC#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C(CCC)N1
InChiKey
KQZGUSXVHZBKIL-UHFFFAOYSA-N
Route Content Hash
c3dd30d3ea2258d52408e3b06bf7d3815831998f07657ca09718a61d3da96135
Route Signature
19b1ab12e99ab2db2623fcd92aad42e29cfffcc08dc3c29b0a5aac6471265c60
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a7v018h7qddsfw7e3ls",
"signature": "19b1ab12e99ab2db2623fcd92aad42e29cfffcc08dc3c29b0a5aac6471265c60",
"contentHash": "c3dd30d3ea2258d52408e3b06bf7d3815831998f07657ca09718a61d3da96135",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7v018g7qddh51lve6x",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09228",
"moleculeId": "z9cp3eemdh1h08l39zxp5qxe",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "z9cp3eemdh1h08l39zxp5qxe",
"inchikey": "KQZGUSXVHZBKIL-UHFFFAOYSA-N",
"smiles": "CCCC1=C(C(=O)OCCC#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C(CCC)N1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a7w018i7qddzbhtr7mo",
"routeId": "cmisc0a7v018h7qddsfw7e3ls",
"moleculeId": "z9cp3eemdh1h08l39zxp5qxe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06608086B2;;616959\",\"rsmi\":\"O=[C:4]([CH2:3][CH2:2][CH3:1])[C:5]([C:6](=[O:7])[O:8][CH2:9][CH2:10][C:11]#[N:12])=[CH:13][c:14]1[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22]1.[CH:23]([C:24](=[O:25])[O:26][CH2:27][c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1)=[C:34]([CH2:35][CH2:36][CH3:37])[NH2:38]>CCO>[CH3:1][CH2:2][CH2:3][C:4]1=[C:5]([C:6](=[O:7])[O:8][CH2:9][CH2:10][C:11]#[N:12])[CH:13]([c:14]2[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22]2)[C:23]([C:24](=[O:25])[O:26][CH2:27][c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)=[C:34]([CH2:35][CH2:36][CH3:37])[NH:38]1\"}",
"molecule": {
"id": "z9cp3eemdh1h08l39zxp5qxe",
"inchikey": "KQZGUSXVHZBKIL-UHFFFAOYSA-N",
"smiles": "CCCC1=C(C(=O)OCCC#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C(CCC)N1"
},
"children": [
{
"id": "cmisc0a7w018j7qddy1wtiqh7",
"routeId": "cmisc0a7v018h7qddsfw7e3ls",
"moleculeId": "ped6mmcdrtubujwbe6kazyet",
"parentId": "cmisc0a7w018i7qddzbhtr7mo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06608086B2;;616954\",\"rsmi\":\"O=[CH:7][c:8]1[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]1.[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[CH2:6][C:17](=[O:18])[O:19][CH2:20][CH2:21][C:22]#[N:23]>C1CCNCC1.CC(=O)O.CC(C)O>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[C:6](=[CH:7][c:8]1[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]1)[C:17](=[O:18])[O:19][CH2:20][CH2:21][C:22]#[N:23]\"}",
"molecule": {
"id": "ped6mmcdrtubujwbe6kazyet",
"inchikey": "LWOAMQZHKNRZJT-UHFFFAOYSA-N",
"smiles": "CCCC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)OCCC#N"
},
"children": [
{
"id": "cmisc0a7w018l7qddhxz6waq8",
"routeId": "cmisc0a7v018h7qddsfw7e3ls",
"moleculeId": "r7v00zboz4w83cem9q8fi23z",
"parentId": "cmisc0a7w018j7qddy1wtiqh7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06608086B2;;616910\",\"rsmi\":\"CCO[C:7]([CH2:6][C:4]([CH2:3][CH2:2][CH3:1])=[O:5])=[O:8].[OH:9][CH2:10][CH2:11][C:12]#[N:13]>>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[O:9][CH2:10][CH2:11][C:12]#[N:13]\"}",
"molecule": {
"id": "r7v00zboz4w83cem9q8fi23z",
"inchikey": "LNMXNJJQDMQJPV-UHFFFAOYSA-N",
"smiles": "CCCC(=O)CC(=O)OCCC#N"
},
"children": [
{
"id": "cmisc0a7w018n7qddabq0qk09",
"routeId": "cmisc0a7v018h7qddsfw7e3ls",
"moleculeId": "mnvuwee50m0nr8p78drjzgs2",
"parentId": "cmisc0a7w018l7qddhxz6waq8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mnvuwee50m0nr8p78drjzgs2",
"inchikey": "KQWWVLVLVYYYDT-UHFFFAOYSA-N",
"smiles": "CCCC(=O)CC(=O)OCC"
},
"children": []
},
{
"id": "cmisc0a7w018o7qddeahmw3t2",
"routeId": "cmisc0a7v018h7qddsfw7e3ls",
"moleculeId": "me5u453d7in1h42tqhqzo4z4",
"parentId": "cmisc0a7w018l7qddhxz6waq8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "me5u453d7in1h42tqhqzo4z4",
"inchikey": "WSGYTJNNHPZFKR-UHFFFAOYSA-N",
"smiles": "N#CCCO"
},
"children": []
}
]
},
{
"id": "cmisc0a7w018m7qddueode9ym",
"routeId": "cmisc0a7v018h7qddsfw7e3ls",
"moleculeId": "nfwzj9qyitj1mrgtlxu7upmw",
"parentId": "cmisc0a7w018j7qddy1wtiqh7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nfwzj9qyitj1mrgtlxu7upmw",
"inchikey": "BXRFQSNOROATLV-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
},
{
"id": "cmisc0a7w018k7qddp8hy7c1g",
"routeId": "cmisc0a7v018h7qddsfw7e3ls",
"moleculeId": "lex9oazib98kr9fpbp8samqw",
"parentId": "cmisc0a7w018i7qddzbhtr7mo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lex9oazib98kr9fpbp8samqw",
"inchikey": "NSHPKHYLJLQFQX-UHFFFAOYSA-N",
"smiles": "CCCC(N)=CC(=O)OCc1ccccc1"
},
"children": []
}
]
}
}