Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cnc(Nc2cccc(Br)c2)c2ncn(C)c12
InChiKey
IOYBGTBWCSOJIQ-UHFFFAOYSA-N
Route Content Hash
5d8457fd031169701d8fd120b2c15220cc83a08653e135204d575d840101279a
Route Signature
c071f105c0ed5e95a22f8f004a24b9827454e20dcdea0c2b055891699a83b859
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": "cmisc004k01rf19ddncs6whg1",
"signature": "c071f105c0ed5e95a22f8f004a24b9827454e20dcdea0c2b055891699a83b859",
"contentHash": "5d8457fd031169701d8fd120b2c15220cc83a08653e135204d575d840101279a",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cyx0123a8ddh009w1op",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03590",
"moleculeId": "nglr7w0q4x3a0sepw4k8nb9c",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nglr7w0q4x3a0sepw4k8nb9c",
"inchikey": "IOYBGTBWCSOJIQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Nc2cccc(Br)c2)c2ncn(C)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc004l01rg19dd2dm5y3i0",
"routeId": "cmisc004k01rf19ddncs6whg1",
"moleculeId": "nglr7w0q4x3a0sepw4k8nb9c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0266;609262\",\"rsmi\":\"Cl[c:9]1[n:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:19]2[c:18]1[n:23][cH:22][n:20]2[CH3:21].[NH2:10][c:11]1[cH:12][c:13]([Br:14])[cH:15][cH:16][cH:17]1>C1COCCO1.CS(=O)(=O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([NH:10][c:11]2[cH:12][c:13]([Br:14])[cH:15][cH:16][cH:17]2)[c:18]2[c:19]1[n:20]([CH3:21])[cH:22][n:23]2\"}",
"molecule": {
"id": "nglr7w0q4x3a0sepw4k8nb9c",
"inchikey": "IOYBGTBWCSOJIQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Nc2cccc(Br)c2)c2ncn(C)c12"
},
"children": [
{
"id": "cmisc004l01rh19ddfw6a4ma4",
"routeId": "cmisc004k01rf19ddncs6whg1",
"moleculeId": "ru0ox5pm9nvyhext2cqxrucw",
"parentId": "cmisc004l01rg19dd2dm5y3i0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0262;609260\",\"rsmi\":\"CCO[CH:15](OCC)OCC.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]([NH2:16])[c:12]1[NH:13][CH3:14]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]2[c:12]1[n:13]([CH3:14])[cH:15][n:16]2\"}",
"molecule": {
"id": "ru0ox5pm9nvyhext2cqxrucw",
"inchikey": "PGMRNWAAHFDBRJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Cl)c2ncn(C)c12"
},
"children": [
{
"id": "cmisc004l01rj19dd64iumby5",
"routeId": "cmisc004k01rf19ddncs6whg1",
"moleculeId": "wuq94wr4whiqq2vszdlvrcm7",
"parentId": "cmisc004l01rh19ddfw6a4ma4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0258;609258\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:7]([NH:8][CH3:9])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:15][n:14][c:12]1[Cl:13]>CCCCCC.CCO.[Ni]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH:8][CH3:9])[c:10]([NH2:11])[c:12]([Cl:13])[n:14][cH:15]1\"}",
"molecule": {
"id": "wuq94wr4whiqq2vszdlvrcm7",
"inchikey": "LNJFEZBSTJTQOB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Cl)c(N)c1NC"
},
"children": [
{
"id": "cmisc004m01rl19ddlkqh95oi",
"routeId": "cmisc004k01rf19ddncs6whg1",
"moleculeId": "ozbn41c1l63rg570o5j892l0",
"parentId": "cmisc004l01rj19dd64iumby5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0253;609256\",\"rsmi\":\"Cl[c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:17][n:16][c:14]([Cl:15])[c:10]1[N+:11](=[O:12])[O-:13].[NH2:8][CH3:9]>CCN(CC)CC.CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH:8][CH3:9])[c:10]([N+:11](=[O:12])[O-:13])[c:14]([Cl:15])[n:16][cH:17]1\"}",
"molecule": {
"id": "ozbn41c1l63rg570o5j892l0",
"inchikey": "ZSKQGDAGYNBORF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1NC"
},
"children": [
{
"id": "cmisc004m01rm19dds1jptmcy",
"routeId": "cmisc004k01rf19ddncs6whg1",
"moleculeId": "ka5uj8wkrw7fgv7f7fhwuswq",
"parentId": "cmisc004m01rl19ddlkqh95oi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ka5uj8wkrw7fgv7f7fhwuswq",
"inchikey": "VMNMZVKEDHEOEJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1Cl"
},
"children": []
},
{
"id": "cmisc004m01rn19ddoxaynhea",
"routeId": "cmisc004k01rf19ddncs6whg1",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc004m01rl19ddlkqh95oi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
}
]
}
]
},
{
"id": "cmisc004l01rk19dd2l5m391h",
"routeId": "cmisc004k01rf19ddncs6whg1",
"moleculeId": "vldc024hwp2zyr0atmuxbcc9",
"parentId": "cmisc004l01rh19ddfw6a4ma4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vldc024hwp2zyr0atmuxbcc9",
"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"children": []
}
]
},
{
"id": "cmisc004l01ri19ddrl97mpye",
"routeId": "cmisc004k01rf19ddncs6whg1",
"moleculeId": "em8dz9hw287n7sol787rs49q",
"parentId": "cmisc004l01rg19dd2dm5y3i0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "em8dz9hw287n7sol787rs49q",
"inchikey": "DHYHYLGCQVVLOQ-UHFFFAOYSA-N",
"smiles": "Nc1cccc(Br)c1"
},
"children": []
}
]
}
}