Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1nc(=O)[nH]cc1C1c2ccc(Cl)cc2C=Cc2sc(C)nc21
InChiKey
KEUQKZPDEMYPBO-UHFFFAOYSA-N
Route Signature
5db918c3f100e2e26cf0e05a0e433baddf194257dbce970bfc7940bfeeb7e641
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f7397cfc23bc6fcb2326f4f3",
"signature": "5db918c3f100e2e26cf0e05a0e433baddf194257dbce970bfc7940bfeeb7e641",
"contentHash": "ac6c761d9484be7ed6398ac056a813dae2b949e2c791bb1904a67a7d9dfab49d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_f63038c94ea9fc38a7c92909",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07385",
"moleculeId": "sa_5d8f3198b88883a898503a47",
"smiles": "CSc1nc(=O)[nH]cc1C1c2ccc(Cl)cc2C=Cc2sc(C)nc21",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5d8f3198b88883a898503a47",
"inchikey": "KEUQKZPDEMYPBO-UHFFFAOYSA-N",
"smiles": "CSc1nc(=O)[nH]cc1C1c2ccc(Cl)cc2C=Cc2sc(C)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16199",
"routeId": "sa_f7397cfc23bc6fcb2326f4f3",
"moleculeId": "sa_5d8f3198b88883a898503a47",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5d8f3198b88883a898503a47",
"inchikey": "KEUQKZPDEMYPBO-UHFFFAOYSA-N",
"smiles": "CSc1nc(=O)[nH]cc1C1c2ccc(Cl)cc2C=Cc2sc(C)nc21"
},
"smiles": "CSc1nc(=O)[nH]cc1C1c2ccc(Cl)cc2C=Cc2sc(C)nc21",
"reactionStepId": "sa_05a2dae42d7cca3dc55cde54",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06218376B1;;508969\",\"rsmi\":\"I[CH3:1].[S:2]=[c:3]1[nH:4][c:5](=[O:6])[nH:7][cH:8][c:9]1[CH:10]1[c:11]2[c:12]([cH:21][c:22]([Cl:23])[cH:24][cH:25]2)[CH:13]=[CH:14][c:15]2[c:16]1[n:17][c:18]([CH3:19])[s:20]2>CCO.O.O=C(O)O.[Na+]>[CH3:1][S:2][c:3]1[n:4][c:5](=[O:6])[nH:7][cH:8][c:9]1[CH:10]1[c:11]2[c:12]([cH:21][c:22]([Cl:23])[cH:24][cH:25]2)[CH:13]=[CH:14][c:15]2[c:16]1[n:17][c:18]([CH3:19])[s:20]2\"},\"mapped_reaction_smiles\":\"I[CH3:1].[S:2]=[c:3]1[nH:4][c:5](=[O:6])[nH:7][cH:8][c:9]1[CH:10]1[c:11]2[c:12]([cH:21][c:22]([Cl:23])[cH:24][cH:25]2)[CH:13]=[CH:14][c:15]2[c:16]1[n:17][c:18]([CH3:19])[s:20]2>CCO.O.O=C(O)O.[Na+]>[CH3:1][S:2][c:3]1[n:4][c:5](=[O:6])[nH:7][cH:8][c:9]1[CH:10]1[c:11]2[c:12]([cH:21][c:22]([Cl:23])[cH:24][cH:25]2)[CH:13]=[CH:14][c:15]2[c:16]1[n:17][c:18]([CH3:19])[s:20]2\"}",
"reactionStep": {
"id": "sa_05a2dae42d7cca3dc55cde54",
"reactionHash": "05fb263d5def419b5104f85d63f5ba885698863e0bb5d300e39c5995fab949e3"
},
"children": [
{
"id": "16200",
"routeId": "sa_f7397cfc23bc6fcb2326f4f3",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "16199",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16201",
"routeId": "sa_f7397cfc23bc6fcb2326f4f3",
"moleculeId": "sa_983efeb095fe64c1adb9887e",
"parentId": "16199",
"isLeaf": false,
"molecule": {
"id": "sa_983efeb095fe64c1adb9887e",
"inchikey": "VWBVAYQVYGKWQQ-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(s1)C=Cc1cc(Cl)ccc1C2c1c[nH]c(=O)[nH]c1=S"
},
"smiles": "Cc1nc2c(s1)C=Cc1cc(Cl)ccc1C2c1c[nH]c(=O)[nH]c1=S",
"reactionStepId": "sa_ef16a76260c65dc7fdb4c568",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06218376B1;;508968\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:23])S2)cc1.O=[c:22]1[c:16]([CH:15]2[c:4]3[n:3][c:2]([CH3:1])[s:24][c:5]3[CH:6]=[CH:7][c:8]3[c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14]3)[cH:17][nH:18][c:19](=[O:20])[nH:21]1>C1COCCO1>[CH3:1][c:2]1[n:3][c:4]2[c:5]([s:24]1)[CH:6]=[CH:7][c:8]1[c:9]([cH:10][cH:11][c:12]([Cl:13])[cH:14]1)[CH:15]2[c:16]1[cH:17][nH:18][c:19](=[O:20])[nH:21][c:22]1=[S:23]\"},\"mapped_reaction_smiles\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:23])S2)cc1.O=[c:22]1[c:16]([CH:15]2[c:4]3[n:3][c:2]([CH3:1])[s:24][c:5]3[CH:6]=[CH:7][c:8]3[c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14]3)[cH:17][nH:18][c:19](=[O:20])[nH:21]1>C1COCCO1>[CH3:1][c:2]1[n:3][c:4]2[c:5]([s:24]1)[CH:6]=[CH:7][c:8]1[c:9]([cH:10][cH:11][c:12]([Cl:13])[cH:14]1)[CH:15]2[c:16]1[cH:17][nH:18][c:19](=[O:20])[nH:21][c:22]1=[S:23]\"}",
"reactionStep": {
"id": "sa_ef16a76260c65dc7fdb4c568",
"reactionHash": "e13b20274308c21e85b0a9e6d7d1d983ed63b27ce71172d077dba14fa2c88aec"
},
"children": [
{
"id": "16202",
"routeId": "sa_f7397cfc23bc6fcb2326f4f3",
"moleculeId": "sa_fec89fa580d2d7c82276231c",
"parentId": "16201",
"isLeaf": true,
"molecule": {
"id": "sa_fec89fa580d2d7c82276231c",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16203",
"routeId": "sa_f7397cfc23bc6fcb2326f4f3",
"moleculeId": "sa_2fd56a5567e15999c979889b",
"parentId": "16201",
"isLeaf": true,
"molecule": {
"id": "sa_2fd56a5567e15999c979889b",
"inchikey": "UZNRIJZZALKRGR-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(s1)C=Cc1cc(Cl)ccc1C2c1c[nH]c(=O)[nH]c1=O"
},
"smiles": "Cc1nc2c(s1)C=Cc1cc(Cl)ccc1C2c1c[nH]c(=O)[nH]c1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}