Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(NC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1Cl
InChiKey
VUDHMVDPTRELSM-QGZVFWFLSA-N
Route Content Hash
48b634394cc8bb746d51e43d8569c8105fa04f6173895050e2a017f9675d3b71
Route Signature
f05932e057666d1058408514d4291096965ce5b17b84681a26d15035837839e9
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": "cmisc001101eg19dderx77j9f",
"signature": "f05932e057666d1058408514d4291096965ce5b17b84681a26d15035837839e9",
"contentHash": "48b634394cc8bb746d51e43d8569c8105fa04f6173895050e2a017f9675d3b71",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cxb00voa8ddj283o27b",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04001",
"moleculeId": "y6pghuu1lxj8b0yf0w8i2tes",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y6pghuu1lxj8b0yf0w8i2tes",
"inchikey": "VUDHMVDPTRELSM-QGZVFWFLSA-N",
"smiles": "COc1ccc(NC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc001201eh19dduw5kd99r",
"routeId": "cmisc001101eg19dderx77j9f",
"moleculeId": "y6pghuu1lxj8b0yf0w8i2tes",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100179168A1;0140;913028\",\"rsmi\":\"O[C:25](=[O:26])[C@@H:27]([CH3:28])[N:29]([CH3:30])[C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37].[CH3:1][O:2][c:3]1[c:4]([NH:5][S:6](=[O:7])(=[O:8])[c:9]2[c:10]([Cl:11])[cH:12][c:13](-[c:14]3[cH:15][cH:16][c:17]([CH3:18])[o:19]3)[cH:20][cH:21]2)[cH:22][c:23]([NH2:24])[cH:38][cH:39]1>CCN1CCOCC1.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.O=C(O)O.On1nnc2ccccc21.[Na+]>[CH3:1][O:2][c:3]1[c:4]([NH:5][S:6](=[O:7])(=[O:8])[c:9]2[c:10]([Cl:11])[cH:12][c:13](-[c:14]3[cH:15][cH:16][c:17]([CH3:18])[o:19]3)[cH:20][cH:21]2)[cH:22][c:23]([NH:24][C:25](=[O:26])[C@@H:27]([CH3:28])[N:29]([CH3:30])[C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[cH:38][cH:39]1\"}",
"molecule": {
"id": "y6pghuu1lxj8b0yf0w8i2tes",
"inchikey": "VUDHMVDPTRELSM-QGZVFWFLSA-N",
"smiles": "COc1ccc(NC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1Cl"
},
"children": [
{
"id": "cmisc001201ei19ddfjv9r031",
"routeId": "cmisc001101eg19dderx77j9f",
"moleculeId": "lonkgerxvhx6o68u58sm5ksj",
"parentId": "cmisc001201eh19dduw5kd99r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100179168A1;0139;913027\",\"rsmi\":\"Br[c:13]1[cH:12][c:10]([Cl:11])[c:9]([S:6]([NH:5][c:4]2[c:3]([O:2][CH3:1])[cH:26][cH:25][c:23]([NH2:24])[cH:22]2)(=[O:7])=[O:8])[cH:21][cH:20]1.CC1(C)OB([c:14]2[cH:15][cH:16][c:17]([CH3:18])[o:19]2)OC1(C)C>CCOC(C)=O.COCCOC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([NH:5][S:6](=[O:7])(=[O:8])[c:9]2[c:10]([Cl:11])[cH:12][c:13](-[c:14]3[cH:15][cH:16][c:17]([CH3:18])[o:19]3)[cH:20][cH:21]2)[cH:22][c:23]([NH2:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "lonkgerxvhx6o68u58sm5ksj",
"inchikey": "XFPWACYUHGHRDZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(N)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1Cl"
},
"children": [
{
"id": "cmisc001201ek19dd2v6gppkw",
"routeId": "cmisc001101eg19dderx77j9f",
"moleculeId": "r96bmpuy93bdloabi8zpx0fm",
"parentId": "cmisc001201ei19ddfjv9r031",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100179168A1;0116;913014\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[cH:17][c:4]([NH:5][S:6](=[O:7])(=[O:8])[c:9]2[c:10]([Cl:11])[cH:12][c:13]([Br:14])[cH:15][cH:16]2)[c:3]([O:2][CH3:1])[cH:21][cH:20]1>CO.O.O=CO.N.[Pt]>[CH3:1][O:2][c:3]1[c:4]([NH:5][S:6](=[O:7])(=[O:8])[c:9]2[c:10]([Cl:11])[cH:12][c:13]([Br:14])[cH:15][cH:16]2)[cH:17][c:18]([NH2:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "r96bmpuy93bdloabi8zpx0fm",
"inchikey": "LASGUZHRGMJJPU-UHFFFAOYSA-N",
"smiles": "COc1ccc(N)cc1NS(=O)(=O)c1ccc(Br)cc1Cl"
},
"children": [
{
"id": "cmisc001201em19dd9t29h6uu",
"routeId": "cmisc001101eg19dderx77j9f",
"moleculeId": "e7hgn7qp2oyufxwg5ztem0ui",
"parentId": "cmisc001201ek19dd2v6gppkw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100179168A1;0115;913013\",\"rsmi\":\"Cl[S:6](=[O:7])(=[O:8])[c:9]1[c:10]([Cl:11])[cH:12][c:13]([Br:14])[cH:15][cH:16]1.[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:17][c:18]([N+:19](=[O:20])[O-:21])[cH:22][cH:23]1>ClCCl.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([NH:5][S:6](=[O:7])(=[O:8])[c:9]2[c:10]([Cl:11])[cH:12][c:13]([Br:14])[cH:15][cH:16]2)[cH:17][c:18]([N+:19](=[O:20])[O-:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "e7hgn7qp2oyufxwg5ztem0ui",
"inchikey": "FZGXWUCKXBIEAX-UHFFFAOYSA-N",
"smiles": "COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Br)cc1Cl"
},
"children": [
{
"id": "cmisc001201en19ddp24jfls8",
"routeId": "cmisc001101eg19dderx77j9f",
"moleculeId": "xtwjxqpybjm7wyecixjks08n",
"parentId": "cmisc001201em19dd9t29h6uu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xtwjxqpybjm7wyecixjks08n",
"inchikey": "NIPDVSLAMPAWTP-UHFFFAOYSA-N",
"smiles": "COc1ccc([N+](=O)[O-])cc1N"
},
"children": []
},
{
"id": "cmisc001301eo19dd4bjgodso",
"routeId": "cmisc001101eg19dderx77j9f",
"moleculeId": "q0uc03rj7nbm3pgsm141xscm",
"parentId": "cmisc001201em19dd9t29h6uu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q0uc03rj7nbm3pgsm141xscm",
"inchikey": "OECYEHWJPRPCOH-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(Br)cc1Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc001201el19dd7oje53zx",
"routeId": "cmisc001101eg19dderx77j9f",
"moleculeId": "hxw321ngfpl9k47sualqoflp",
"parentId": "cmisc001201ei19ddfjv9r031",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hxw321ngfpl9k47sualqoflp",
"inchikey": "FNPZFZKLYGWKLH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(B2OC(C)(C)C(C)(C)O2)o1"
},
"children": []
}
]
},
{
"id": "cmisc001201ej19dd4yp06ngc",
"routeId": "cmisc001101eg19dderx77j9f",
"moleculeId": "u3tn9brks2xen8lbwiux104i",
"parentId": "cmisc001201eh19dduw5kd99r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u3tn9brks2xen8lbwiux104i",
"inchikey": "VLHQXRIIQSTJCQ-ZCFIWIBFSA-N",
"smiles": "C[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C"
},
"children": []
}
]
}
}