Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nc(NCCOc2nc(-c3ccc(Cl)cc3Cl)cc3nccn23)ccc1[N+](=O)[O-]
InChiKey
GASLOMULBYJTHC-UHFFFAOYSA-N
Route Content Hash
af61e661689571fc209325b19c844246af1efe0792fdb798b764d5f9c6e9390a
Route Signature
a8fd699c141221d82175be596e51ae7353ff5900810940ea76c4e8bde7d91ce1
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": "cmisc07nn00gu5idd4pes49q5",
"signature": "a8fd699c141221d82175be596e51ae7353ff5900810940ea76c4e8bde7d91ce1",
"contentHash": "af61e661689571fc209325b19c844246af1efe0792fdb798b764d5f9c6e9390a",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07nn00gt5iddfp1tqqkk",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09587",
"moleculeId": "d53liugcue6u49jw4g9igurp",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "d53liugcue6u49jw4g9igurp",
"inchikey": "GASLOMULBYJTHC-UHFFFAOYSA-N",
"smiles": "Nc1nc(NCCOc2nc(-c3ccc(Cl)cc3Cl)cc3nccn23)ccc1[N+](=O)[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07nn00gv5idd42oicpr3",
"routeId": "cmisc07nn00gu5idd4pes49q5",
"moleculeId": "d53liugcue6u49jw4g9igurp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100113441A1;1226;872930\",\"rsmi\":\"Cl[c:9]1[n:10][c:11](-[c:12]2[c:13]([Cl:14])[cH:15][c:16]([Cl:17])[cH:18][cH:19]2)[cH:20][c:21]2[n:22][cH:23][cH:24][n:25]12.[NH2:1][c:2]1[n:3][c:4]([NH:5][CH2:6][CH2:7][OH:8])[cH:26][cH:27][c:28]1[N+:29](=[O:30])[O-:31]>CC(=O)O.CN(C)C=O.O.[HH].[Na+]>[NH2:1][c:2]1[n:3][c:4]([NH:5][CH2:6][CH2:7][O:8][c:9]2[n:10][c:11](-[c:12]3[c:13]([Cl:14])[cH:15][c:16]([Cl:17])[cH:18][cH:19]3)[cH:20][c:21]3[n:22][cH:23][cH:24][n:25]23)[cH:26][cH:27][c:28]1[N+:29](=[O:30])[O-:31]\"}",
"molecule": {
"id": "d53liugcue6u49jw4g9igurp",
"inchikey": "GASLOMULBYJTHC-UHFFFAOYSA-N",
"smiles": "Nc1nc(NCCOc2nc(-c3ccc(Cl)cc3Cl)cc3nccn23)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc07nn00gw5iddnk0ryypx",
"routeId": "cmisc07nn00gu5idd4pes49q5",
"moleculeId": "lukzri732lkum7czljnm1506",
"parentId": "cmisc07nn00gv5idd42oicpr3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100113441A1;0637;872832\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:15].O[c:14]1[n:13]2[c:9]([cH:8][c:7](-[c:6]3[c:4]([Cl:5])[cH:3][c:2]([Cl:1])[cH:18][cH:17]3)[n:16]1)[n:10][cH:11][cH:12]2>O=C(O)O.[Na+]>[Cl:1][c:2]1[cH:3][c:4]([Cl:5])[c:6](-[c:7]2[cH:8][c:9]3[n:10][cH:11][cH:12][n:13]3[c:14]([Cl:15])[n:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "lukzri732lkum7czljnm1506",
"inchikey": "KVSKHVDEUKHURZ-UHFFFAOYSA-N",
"smiles": "Clc1ccc(-c2cc3nccn3c(Cl)n2)c(Cl)c1"
},
"children": [
{
"id": "cmisc07no00gy5idd8nnhedm4",
"routeId": "cmisc07nn00gu5idd4pes49q5",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc07nn00gw5iddnk0ryypx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisc07no00gz5iddnhkws46n",
"routeId": "cmisc07nn00gu5idd4pes49q5",
"moleculeId": "gn835bs16823dihem0p7l6h5",
"parentId": "cmisc07nn00gw5iddnk0ryypx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gn835bs16823dihem0p7l6h5",
"inchikey": "XERUFHXDRXECGS-UHFFFAOYSA-N",
"smiles": "Oc1nc(-c2ccc(Cl)cc2Cl)cc2nccn12"
},
"children": []
}
]
},
{
"id": "cmisc07no00gx5iddres5hs2o",
"routeId": "cmisc07nn00gu5idd4pes49q5",
"moleculeId": "ah5boobb75h7cediwnp3kxfr",
"parentId": "cmisc07nn00gv5idd42oicpr3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100113441A1;0800;872857\",\"rsmi\":\"Cl[c:9]1[cH:8][cH:7][c:3]([N+:4](=[O:5])[O-:6])[c:2]([NH2:1])[n:14]1.[NH2:10][CH2:11][CH2:12][OH:13]>CS(C)=O>[NH2:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][cH:8][c:9]([NH:10][CH2:11][CH2:12][OH:13])[n:14]1\"}",
"molecule": {
"id": "ah5boobb75h7cediwnp3kxfr",
"inchikey": "SGXWWLPADNJGFI-UHFFFAOYSA-N",
"smiles": "Nc1nc(NCCO)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc07no00h05iddg7ebln03",
"routeId": "cmisc07nn00gu5idd4pes49q5",
"moleculeId": "mn102833saijgdswg8odj3s2",
"parentId": "cmisc07no00gx5iddres5hs2o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mn102833saijgdswg8odj3s2",
"inchikey": "HZAXFHJVJLSVMW-UHFFFAOYSA-N",
"smiles": "NCCO"
},
"children": []
},
{
"id": "cmisc07no00h15iddgpeldnqh",
"routeId": "cmisc07nn00gu5idd4pes49q5",
"moleculeId": "qdm7u24uh4q7c2ddwxyphno2",
"parentId": "cmisc07no00gx5iddres5hs2o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qdm7u24uh4q7c2ddwxyphno2",
"inchikey": "WERABQRUGJIMKQ-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)ccc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
}
}