Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(N1CCc2ccc(Cl)c(NCc3ccc(OC4CCCCC4)cn3)c2CC1)C(F)(F)F
InChiKey
NDTMHHDIQFTELC-UHFFFAOYSA-N
Route Content Hash
2c5083bc6a2abcf7c186da39f51f25173b630b1996e8995ed48bca2593d744b3
Route Signature
b47fdc9fbbc55d6bbac83f2fffc6249a0d44624040041f643f4b5cbc310bc222
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": "cmisc0afq020f7qdd9e0tdrf4",
"signature": "b47fdc9fbbc55d6bbac83f2fffc6249a0d44624040041f643f4b5cbc310bc222",
"contentHash": "2c5083bc6a2abcf7c186da39f51f25173b630b1996e8995ed48bca2593d744b3",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0afp020e7qddl1ucp4v4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02728",
"moleculeId": "d0hy3av5nvx84rj7tgik3ux7",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "d0hy3av5nvx84rj7tgik3ux7",
"inchikey": "NDTMHHDIQFTELC-UHFFFAOYSA-N",
"smiles": "O=C(N1CCc2ccc(Cl)c(NCc3ccc(OC4CCCCC4)cn3)c2CC1)C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0afq020g7qddvw6qivsp",
"routeId": "cmisc0afq020f7qdd9e0tdrf4",
"moleculeId": "d0hy3av5nvx84rj7tgik3ux7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08680091B2;0846;1438554\",\"rsmi\":\"O=S(=O)(O[c:10]1[c:7]2[c:6]([cH:29][cH:28][c:26]1[Cl:27])[CH2:5][CH2:4][N:3]([C:2](=[O:1])[C:30]([F:31])([F:32])[F:33])[CH2:9][CH2:8]2)C(F)(F)F.[NH2:11][CH2:12][c:13]1[n:14][cH:15][c:16]([O:17][CH:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23]2)[cH:24][cH:25]1>>[O:1]=[C:2]([N:3]1[CH2:4][CH2:5][c:6]2[c:7]([c:10]([NH:11][CH2:12][c:13]3[n:14][cH:15][c:16]([O:17][CH:18]4[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23]4)[cH:24][cH:25]3)[c:26]([Cl:27])[cH:28][cH:29]2)[CH2:8][CH2:9]1)[C:30]([F:31])([F:32])[F:33]\"}",
"molecule": {
"id": "d0hy3av5nvx84rj7tgik3ux7",
"inchikey": "NDTMHHDIQFTELC-UHFFFAOYSA-N",
"smiles": "O=C(N1CCc2ccc(Cl)c(NCc3ccc(OC4CCCCC4)cn3)c2CC1)C(F)(F)F"
},
"children": [
{
"id": "cmisc0afr020h7qdd9k29sb8f",
"routeId": "cmisc0afq020f7qdd9e0tdrf4",
"moleculeId": "m5xx69gxl56lsjmhhz6gc97y",
"parentId": "cmisc0afq020g7qddvw6qivsp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08680091B2;0543;1438396\",\"rsmi\":\"[N:1]#[C:2][c:3]1[n:4][cH:5][c:6]([O:7][CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14][cH:15]1>B.C1CCOC1.CO.CSC.Cl>[NH2:1][CH2:2][c:3]1[n:4][cH:5][c:6]([O:7][CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"}",
"molecule": {
"id": "m5xx69gxl56lsjmhhz6gc97y",
"inchikey": "FZYIKJMTAJSIOF-UHFFFAOYSA-N",
"smiles": "NCc1ccc(OC2CCCCC2)cn1"
},
"children": [
{
"id": "cmisc0afr020j7qdd87ac2vhn",
"routeId": "cmisc0afq020f7qdd9e0tdrf4",
"moleculeId": "e7t8nxnyxgu6bl8uf6zhtci0",
"parentId": "cmisc0afr020h7qdd9k29sb8f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08680091B2;0542;1438395\",\"rsmi\":\"Cl[c:3]1[n:4][cH:5][c:6]([O:7][CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14][cH:15]1.[Cu][C:2]#[N:1]>CN1CCCC1=O.N.O>[N:1]#[C:2][c:3]1[n:4][cH:5][c:6]([O:7][CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"}",
"molecule": {
"id": "e7t8nxnyxgu6bl8uf6zhtci0",
"inchikey": "HONVNLWGDXKUMV-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(OC2CCCCC2)cn1"
},
"children": [
{
"id": "cmisc0afr020k7qdd1sw02114",
"routeId": "cmisc0afq020f7qdd9e0tdrf4",
"moleculeId": "sgiqmhsnfgfelt7zh2i86icv",
"parentId": "cmisc0afr020j7qdd87ac2vhn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08680091B2;0541;1438394\",\"rsmi\":\"O[CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1.[Cl:1][c:2]1[cH:3][cH:4][c:5]([OH:6])[cH:13][n:14]1>C1CCOC1.CCCCP(CCCC)CCCC.CCOC(C)=O.O.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1.c1ccccc1>[Cl:1][c:2]1[cH:3][cH:4][c:5]([O:6][CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[cH:13][n:14]1\"}",
"molecule": {
"id": "sgiqmhsnfgfelt7zh2i86icv",
"inchikey": "RNSQSSKTWVCALU-UHFFFAOYSA-N",
"smiles": "Clc1ccc(OC2CCCCC2)cn1"
},
"children": [
{
"id": "cmisc0afr020m7qdd3hje30hq",
"routeId": "cmisc0afq020f7qdd9e0tdrf4",
"moleculeId": "h5dfwsrfh12np9ak41f9djtv",
"parentId": "cmisc0afr020k7qdd1sw02114",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h5dfwsrfh12np9ak41f9djtv",
"inchikey": "HPXRVTGHNJAIIH-UHFFFAOYSA-N",
"smiles": "OC1CCCCC1"
},
"children": []
},
{
"id": "cmisc0afr020n7qdd2ee6zwv0",
"routeId": "cmisc0afq020f7qdd9e0tdrf4",
"moleculeId": "hp5s99t0s4xentddaocwzxda",
"parentId": "cmisc0afr020k7qdd1sw02114",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hp5s99t0s4xentddaocwzxda",
"inchikey": "KVCOOWROABTXDJ-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Cl)nc1"
},
"children": []
}
]
},
{
"id": "cmisc0afr020l7qddqy2waeu3",
"routeId": "cmisc0afq020f7qdd9e0tdrf4",
"moleculeId": "a44p5hh3ehjlebx17jn2c320",
"parentId": "cmisc0afr020j7qdd87ac2vhn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a44p5hh3ehjlebx17jn2c320",
"inchikey": "DULSAGLWMRMKCQ-UHFFFAOYSA-N",
"smiles": "N#[C][Cu]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0afr020i7qddpovs0tab",
"routeId": "cmisc0afq020f7qdd9e0tdrf4",
"moleculeId": "nwauz5bipzq4r9qzick26ams",
"parentId": "cmisc0afq020g7qddvw6qivsp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nwauz5bipzq4r9qzick26ams",
"inchikey": "RPRYGYZQBGHINF-UHFFFAOYSA-N",
"smiles": "O=C(N1CCc2ccc(Cl)c(OS(=O)(=O)C(F)(F)F)c2CC1)C(F)(F)F"
},
"children": []
}
]
}
}