Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCN1C[C@@H](NC(=O)Nc2c(Cl)c(-c3cccnc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChiKey
FENDKHQESXQJDQ-XUZZJYLKSA-N
Route Content Hash
2cce58315161b107e6440429900c41122a74f1e783ee64819a51ca4256fc3f53
Route Signature
234c4de2f76b6fbde1d74d35452a7bf1f0615d24103b3416a18d2023601df8b8
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09z100ch7qddun16l9lg",
"signature": "234c4de2f76b6fbde1d74d35452a7bf1f0615d24103b3416a18d2023601df8b8",
"contentHash": "2cce58315161b107e6440429900c41122a74f1e783ee64819a51ca4256fc3f53",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09z100cg7qddtkbq8llp",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05873",
"moleculeId": "y54sb1ug202wtjgjphmsj6fl",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y54sb1ug202wtjgjphmsj6fl",
"inchikey": "FENDKHQESXQJDQ-XUZZJYLKSA-N",
"smiles": "COCCN1C[C@@H](NC(=O)Nc2c(Cl)c(-c3cccnc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09z200ci7qddth3s6646",
"routeId": "cmisc09z100ch7qddun16l9lg",
"moleculeId": "y54sb1ug202wtjgjphmsj6fl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166564A1;1134;1707426\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:14].[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][C@@H:7]([NH:8][C:9](=[O:10])[NH:11][c:12]2[cH:13][c:15](-[c:16]3[cH:17][cH:18][cH:19][n:20][cH:21]3)[n:22][n:23]2-[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[C@H:30]([c:31]2[cH:32][c:33]([F:34])[c:35]([F:36])[cH:37][cH:38]2)[CH2:39]1>Cc1ccc(S(=O)(=O)O)cc1.ClCCl.c1ccncc1>[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][C@@H:7]([NH:8][C:9](=[O:10])[NH:11][c:12]2[c:13]([Cl:14])[c:15](-[c:16]3[cH:17][cH:18][cH:19][n:20][cH:21]3)[n:22][n:23]2-[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[C@H:30]([c:31]2[cH:32][c:33]([F:34])[c:35]([F:36])[cH:37][cH:38]2)[CH2:39]1\"}",
"molecule": {
"id": "y54sb1ug202wtjgjphmsj6fl",
"inchikey": "FENDKHQESXQJDQ-XUZZJYLKSA-N",
"smiles": "COCCN1C[C@@H](NC(=O)Nc2c(Cl)c(-c3cccnc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1"
},
"children": [
{
"id": "cmisc09z200cj7qdd28dm92zk",
"routeId": "cmisc09z100ch7qddun16l9lg",
"moleculeId": "m7adn47icknk509ed4laymiw",
"parentId": "cmisc09z200ci7qddth3s6646",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166564A1;1133;1707425\",\"rsmi\":\"[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][C@@H:7]([NH2:8])[C@H:29]([c:30]2[cH:31][c:32]([F:33])[c:34]([F:35])[cH:36][cH:37]2)[CH2:38]1.[NH2:11][c:12]1[cH:13][c:14](-[c:15]2[cH:16][cH:17][cH:18][n:19][cH:20]2)[n:21][n:22]1-[c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1.c1cn([C:9](n2ccnc2)=[O:10])cn1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][C@@H:7]([NH:8][C:9](=[O:10])[NH:11][c:12]2[cH:13][c:14](-[c:15]3[cH:16][cH:17][cH:18][n:19][cH:20]3)[n:21][n:22]2-[c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[C@H:29]([c:30]2[cH:31][c:32]([F:33])[c:34]([F:35])[cH:36][cH:37]2)[CH2:38]1\"}",
"molecule": {
"id": "m7adn47icknk509ed4laymiw",
"inchikey": "TXVMPMLXOWDSOK-BKMJKUGQSA-N",
"smiles": "COCCN1C[C@@H](NC(=O)Nc2cc(-c3cccnc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1"
},
"children": [
{
"id": "cmisc09z200cl7qddzvzdh6ef",
"routeId": "cmisc09z100ch7qddun16l9lg",
"moleculeId": "v0umqen5xz4g8oy2bwsftmnv",
"parentId": "cmisc09z200cj7qdd28dm92zk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v0umqen5xz4g8oy2bwsftmnv",
"inchikey": "ZMCGJMHVCOACEF-GXFFZTMASA-N",
"smiles": "COCCN1C[C@@H](N)[C@H](c2ccc(F)c(F)c2)C1"
},
"children": []
},
{
"id": "cmisc09z200cm7qddt2uy8djb",
"routeId": "cmisc09z100ch7qddun16l9lg",
"moleculeId": "j7icfek9jhlt53gbrvykhw42",
"parentId": "cmisc09z200cj7qdd28dm92zk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j7icfek9jhlt53gbrvykhw42",
"inchikey": "WNDRYBHNLPLQJE-UHFFFAOYSA-N",
"smiles": "Nc1cc(-c2cccnc2)nn1-c1ccccc1"
},
"children": []
},
{
"id": "cmisc09z300cn7qdd0804j49t",
"routeId": "cmisc09z100ch7qddun16l9lg",
"moleculeId": "yvng3agfpklq6vokgqad9bx1",
"parentId": "cmisc09z200cj7qdd28dm92zk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yvng3agfpklq6vokgqad9bx1",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"children": []
}
]
},
{
"id": "cmisc09z200ck7qddp5uwkc64",
"routeId": "cmisc09z100ch7qddun16l9lg",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisc09z200ci7qddth3s6646",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
}
]
}
}