Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1ccc(N2CCN(Cc3cn4cc(Cl)cc(Cl)c4n3)CC2)cc1
InChiKey
WFVGTSXVGPRNRJ-UHFFFAOYSA-N
Route Content Hash
3ddf4e05f4cc87542b93942bcf6f12bac83203bd01ff6508af9716a7bdf50bed
Route Signature
a1524aa3ae0960169ba7da8f8b63dee833c551e88ed1fb8b49313eca79c32726
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwqt009uzfdd4sgu9inz",
"signature": "a1524aa3ae0960169ba7da8f8b63dee833c551e88ed1fb8b49313eca79c32726",
"contentHash": "3ddf4e05f4cc87542b93942bcf6f12bac83203bd01ff6508af9716a7bdf50bed",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwqt009tzfdd6pvj4j46",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-09611",
"moleculeId": "ps4p5n0dc9kkyvukcqz1y4h2",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ps4p5n0dc9kkyvukcqz1y4h2",
"inchikey": "WFVGTSXVGPRNRJ-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(N2CCN(Cc3cn4cc(Cl)cc(Cl)c4n3)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwqu009vzfddog5dsclk",
"routeId": "cmisbzwqt009uzfdd4sgu9inz",
"moleculeId": "ps4p5n0dc9kkyvukcqz1y4h2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05912246;;439420\",\"rsmi\":\"Cl[CH2:12][c:13]1[cH:14][n:15]2[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[c:22]2[n:23]1.[NH2:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][NH:11][CH2:24][CH2:25]2)[cH:26][cH:27]1>CCN(CC)CC.O.OCCO>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][c:13]3[cH:14][n:15]4[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[c:22]4[n:23]3)[CH2:24][CH2:25]2)[cH:26][cH:27]1\"}",
"molecule": {
"id": "ps4p5n0dc9kkyvukcqz1y4h2",
"inchikey": "WFVGTSXVGPRNRJ-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(N2CCN(Cc3cn4cc(Cl)cc(Cl)c4n3)CC2)cc1"
},
"children": [
{
"id": "cmisbzwqu009wzfddv2epq444",
"routeId": "cmisbzwqt009uzfdd4sgu9inz",
"moleculeId": "vrnf3x07cs9mlr4202qgtldu",
"parentId": "cmisbzwqu009vzfddog5dsclk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05912246;;439415\",\"rsmi\":\"O=[C:3]([CH2:2][Cl:1])[CH2:4]Cl.[n:5]1[cH:6][c:7]([Cl:8])[cH:9][c:10]([Cl:11])[c:12]1[NH2:13]>CCO.COCCOC>[Cl:1][CH2:2][c:3]1[cH:4][n:5]2[cH:6][c:7]([Cl:8])[cH:9][c:10]([Cl:11])[c:12]2[n:13]1\"}",
"molecule": {
"id": "vrnf3x07cs9mlr4202qgtldu",
"inchikey": "BLLWVDZFZPTMPB-UHFFFAOYSA-N",
"smiles": "ClCc1cn2cc(Cl)cc(Cl)c2n1"
},
"children": [
{
"id": "cmisbzwqv009yzfddtswzrf8i",
"routeId": "cmisbzwqt009uzfdd4sgu9inz",
"moleculeId": "b7rpgay9etnrbioclvq9x9t3",
"parentId": "cmisbzwqu009wzfddv2epq444",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b7rpgay9etnrbioclvq9x9t3",
"inchikey": "OCWBGKZFOYMCCN-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Cl)cc1Cl"
},
"children": []
},
{
"id": "cmisbzwqv009zzfdd34f9430a",
"routeId": "cmisbzwqt009uzfdd4sgu9inz",
"moleculeId": "mh0fqrplvk0ek37ovxtb9rvd",
"parentId": "cmisbzwqu009wzfddv2epq444",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mh0fqrplvk0ek37ovxtb9rvd",
"inchikey": "SUNMBRGCANLOEG-UHFFFAOYSA-N",
"smiles": "O=C(CCl)CCl"
},
"children": []
}
]
},
{
"id": "cmisbzwqu009xzfddmkqumbhh",
"routeId": "cmisbzwqt009uzfdd4sgu9inz",
"moleculeId": "hdypq0dqw1a32dcwusbclnp2",
"parentId": "cmisbzwqu009vzfddog5dsclk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05912246;;439399\",\"rsmi\":\"F[c:7]1[cH:6][cH:5][c:4]([C:2]([NH2:1])=[O:3])[cH:15][cH:14]1.[NH:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1>O>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"}",
"molecule": {
"id": "hdypq0dqw1a32dcwusbclnp2",
"inchikey": "HSTUDPLWWRFKDS-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(N2CCNCC2)cc1"
},
"children": [
{
"id": "cmisbzwqv00a0zfdds0kwmjmv",
"routeId": "cmisbzwqt009uzfdd4sgu9inz",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisbzwqu009xzfddmkqumbhh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"children": []
},
{
"id": "cmisbzwqv00a1zfddzf4p7kse",
"routeId": "cmisbzwqt009uzfdd4sgu9inz",
"moleculeId": "uv9f8gg36t9xjavtprvj8c2n",
"parentId": "cmisbzwqu009xzfddmkqumbhh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv9f8gg36t9xjavtprvj8c2n",
"inchikey": "VNDHYTGVCGVETQ-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(F)cc1"
},
"children": []
}
]
}
]
}
}