Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(OC2CN(C(C)(C)C)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChiKey
KTLZUJXGCMJPAR-UHFFFAOYSA-N
Route Content Hash
456c1b1be962088c028b0daada529fac92040bdebecae8f25260cb2f810c63e8
Route Signature
a53f7fbaad958ad2eb18a054d3c48b27ecefe2524d94fd0a3f972ee23dc7ddf3
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a1i00kr7qddehcye8h5",
"signature": "a53f7fbaad958ad2eb18a054d3c48b27ecefe2524d94fd0a3f972ee23dc7ddf3",
"contentHash": "456c1b1be962088c028b0daada529fac92040bdebecae8f25260cb2f810c63e8",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a1i00kq7qddwjxj503d",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07200",
"moleculeId": "necgomfa9hl0v2v5xt79h6nt",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "necgomfa9hl0v2v5xt79h6nt",
"inchikey": "KTLZUJXGCMJPAR-UHFFFAOYSA-N",
"smiles": "Cc1cc(OC2CN(C(C)(C)C)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a1i00ks7qddskunnoyz",
"routeId": "cmisc0a1i00kr7qddehcye8h5",
"moleculeId": "necgomfa9hl0v2v5xt79h6nt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07176210B2;0319;770316\",\"rsmi\":\"Cl[c:23]1[n:22]2[c:4]([n:3][c:2]([CH3:1])[cH:33]1)[c:5](-[c:6]1[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]1)[c:13](-[c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][cH:20]1)[n:21]2.[OH:24][CH:25]1[CH2:26][N:27]([C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32]1>C1CCOC1.[HH].[Na+]>[CH3:1][c:2]1[n:3][c:4]2[c:5](-[c:6]3[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]3)[c:13](-[c:14]3[c:15]([Cl:16])[cH:17][cH:18][cH:19][cH:20]3)[n:21][n:22]2[c:23]([O:24][CH:25]2[CH2:26][N:27]([C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32]2)[cH:33]1\"}",
"molecule": {
"id": "necgomfa9hl0v2v5xt79h6nt",
"inchikey": "KTLZUJXGCMJPAR-UHFFFAOYSA-N",
"smiles": "Cc1cc(OC2CN(C(C)(C)C)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1"
},
"children": [
{
"id": "cmisc0a1i00kt7qddyp8zioii",
"routeId": "cmisc0a1i00kr7qddehcye8h5",
"moleculeId": "rwwx7i82yrf7i8y3esot2jqv",
"parentId": "cmisc0a1i00ks7qddskunnoyz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rwwx7i82yrf7i8y3esot2jqv",
"inchikey": "SSQMTFZAUDZFTK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)N1CC(O)C1"
},
"children": []
},
{
"id": "cmisc0a1j00ku7qddrgeypxzk",
"routeId": "cmisc0a1i00kr7qddehcye8h5",
"moleculeId": "w5tpudxnmfzbr8eoab7blu0k",
"parentId": "cmisc0a1i00ks7qddskunnoyz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07176210B2;0268;770301\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:24].O[c:23]1[n:22]2[c:4]([n:3][c:2]([CH3:1])[cH:25]1)[c:5](-[c:6]1[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]1)[c:13](-[c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][cH:20]1)[n:21]2>CCN(C(C)C)C(C)C.CCOC(C)=O.Cc1ccccc1.O=C(O)O.[Na+]>[CH3:1][c:2]1[n:3][c:4]2[c:5](-[c:6]3[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]3)[c:13](-[c:14]3[c:15]([Cl:16])[cH:17][cH:18][cH:19][cH:20]3)[n:21][n:22]2[c:23]([Cl:24])[cH:25]1\"}",
"molecule": {
"id": "w5tpudxnmfzbr8eoab7blu0k",
"inchikey": "MXCJFYKNWPLJKU-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1"
},
"children": [
{
"id": "cmisc0a1j00kv7qddn0avs8ji",
"routeId": "cmisc0a1i00kr7qddehcye8h5",
"moleculeId": "wjoru84ssup17k7smgi700yp",
"parentId": "cmisc0a1j00ku7qddrgeypxzk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07176210B2;0266;770300\",\"rsmi\":\"CCO[C:23](=[O:24])[CH2:25][C:2](=O)[CH3:1].[NH2:3][c:4]1[c:5](-[c:6]2[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]2)[c:13](-[c:14]2[c:15]([Cl:16])[cH:17][cH:18][cH:19][cH:20]2)[n:21][nH:22]1>CC(=O)O.CCOCC>[CH3:1][c:2]1[n:3][c:4]2[c:5](-[c:6]3[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]3)[c:13](-[c:14]3[c:15]([Cl:16])[cH:17][cH:18][cH:19][cH:20]3)[n:21][n:22]2[c:23]([OH:24])[cH:25]1\"}",
"molecule": {
"id": "wjoru84ssup17k7smgi700yp",
"inchikey": "INALIBJJXQCLMG-UHFFFAOYSA-N",
"smiles": "Cc1cc(O)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1"
},
"children": [
{
"id": "cmisc0a1j00kx7qddhfjs0baq",
"routeId": "cmisc0a1i00kr7qddehcye8h5",
"moleculeId": "p7aj2ynod8c31w1ji6wlw8is",
"parentId": "cmisc0a1j00kv7qddn0avs8ji",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p7aj2ynod8c31w1ji6wlw8is",
"inchikey": "XYIBRDXRRQCHLP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(C)=O"
},
"children": []
},
{
"id": "cmisc0a1j00ky7qddrfzdop8k",
"routeId": "cmisc0a1i00kr7qddehcye8h5",
"moleculeId": "okap0b4pfmruneov1r5wz17q",
"parentId": "cmisc0a1j00kv7qddn0avs8ji",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "okap0b4pfmruneov1r5wz17q",
"inchikey": "RNHQNZLQGFNUHQ-UHFFFAOYSA-N",
"smiles": "Nc1[nH]nc(-c2ccccc2Cl)c1-c1ccc(Cl)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0a1j00kw7qddu86hg85g",
"routeId": "cmisc0a1i00kr7qddehcye8h5",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc0a1j00ku7qddrgeypxzk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
}