Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)o1
InChiKey
XELXRZFQBYPECO-UHFFFAOYSA-N
Route Content Hash
79570a04657dcd67ece9199ea1e65872322dd64686ce829a9796f7e8f82b015e
Route Signature
642bf6967a2cbda35e6d21ecc1ce2557212cfabbb3f13f6ae33d5a16802e1fd0
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09zo00es7qdda4fanddg",
"signature": "642bf6967a2cbda35e6d21ecc1ce2557212cfabbb3f13f6ae33d5a16802e1fd0",
"contentHash": "79570a04657dcd67ece9199ea1e65872322dd64686ce829a9796f7e8f82b015e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09zo00er7qdd382hu920",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07849",
"moleculeId": "vm4i7scm2vxe3uvhlmd8nws8",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vm4i7scm2vxe3uvhlmd8nws8",
"inchikey": "XELXRZFQBYPECO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09zp00et7qddcu3z22vm",
"routeId": "cmisc09zo00es7qdda4fanddg",
"moleculeId": "vm4i7scm2vxe3uvhlmd8nws8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080261969A1;0326;622332\",\"rsmi\":\"O=[C:9]1[CH2:10][C:11](=[O:12])[CH2:13][CH2:14][CH2:15]1.O=[CH:16][c:17]1[cH:18][cH:19][c:20]([S:21][c:22]2[n:23][c:24]3[c:25]([cH:26][c:27]([Cl:28])[c:29]([Cl:30])[cH:31]3)[nH:32]2)[o:33]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH2:8])[cH:34][cH:35][nH:36]1>CCCCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[c:34]([cH:35][nH:36]1)[CH:16]([c:17]1[cH:18][cH:19][c:20]([S:21][c:22]3[n:23][c:24]4[c:25]([cH:26][c:27]([Cl:28])[c:29]([Cl:30])[cH:31]4)[nH:32]3)[o:33]1)[C:10]1=[C:9]([NH:8]2)[CH2:15][CH2:14][CH2:13][C:11]1=[O:12]\"}",
"molecule": {
"id": "vm4i7scm2vxe3uvhlmd8nws8",
"inchikey": "XELXRZFQBYPECO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)o1"
},
"children": [
{
"id": "cmisc09zp00eu7qddksemycd1",
"routeId": "cmisc09zo00es7qdda4fanddg",
"moleculeId": "p794wg960ouq9yhd838jyr7o",
"parentId": "cmisc09zp00et7qddcu3z22vm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p794wg960ouq9yhd838jyr7o",
"inchikey": "SPNDLEQTZLQLTA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]ccc1N"
},
"children": []
},
{
"id": "cmisc09zp00ev7qdd9b3zw7wt",
"routeId": "cmisc09zo00es7qdda4fanddg",
"moleculeId": "z0tcajvby8xbk0uphs8xpbhz",
"parentId": "cmisc09zp00et7qddcu3z22vm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z0tcajvby8xbk0uphs8xpbhz",
"inchikey": "HJSLFCCWAKVHIW-UHFFFAOYSA-N",
"smiles": "O=C1CCCC(=O)C1"
},
"children": []
},
{
"id": "cmisc09zp00ew7qddkekhq7ep",
"routeId": "cmisc09zo00es7qdda4fanddg",
"moleculeId": "ud4xoso9bvaohujavi495g80",
"parentId": "cmisc09zp00et7qddcu3z22vm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080261969A1;0325;622331\",\"rsmi\":\"O=[N+]([O-])[c:6]1[cH:5][cH:4][c:3]([CH:2]=[O:1])[o:19]1.[SH:7][c:8]1[n:9][c:10]2[c:11]([cH:12][c:13]([Cl:14])[c:15]([Cl:16])[cH:17]2)[nH:18]1>C1CCOC1.[HH].[Na+]>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[n:9][c:10]3[c:11]([cH:12][c:13]([Cl:14])[c:15]([Cl:16])[cH:17]3)[nH:18]2)[o:19]1\"}",
"molecule": {
"id": "ud4xoso9bvaohujavi495g80",
"inchikey": "RVGZRPYPSWZDID-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)o1"
},
"children": [
{
"id": "cmisc09zp00ex7qdd2t5bmqr9",
"routeId": "cmisc09zo00es7qdda4fanddg",
"moleculeId": "qzj3lh0vob19aw1tfqbr99vp",
"parentId": "cmisc09zp00ew7qddkekhq7ep",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qzj3lh0vob19aw1tfqbr99vp",
"inchikey": "SXINBFXPADXIEY-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc([N+](=O)[O-])o1"
},
"children": []
},
{
"id": "cmisc09zp00ey7qddkwwtwp44",
"routeId": "cmisc09zo00es7qdda4fanddg",
"moleculeId": "l257vrgt5f0tr9c1hle04vzq",
"parentId": "cmisc09zp00ew7qddkekhq7ep",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l257vrgt5f0tr9c1hle04vzq",
"inchikey": "AFDOMGKBKBKUHB-UHFFFAOYSA-N",
"smiles": "Sc1nc2cc(Cl)c(Cl)cc2[nH]1"
},
"children": []
}
]
}
]
}
}