Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(COc1ccc2c(cnn2C2CCNCC2)c1)NCC(O)CN1CCc2ccccc2C1
InChiKey
KYYXHLAZNIOYDR-UHFFFAOYSA-N
Route Content Hash
a1380934f64584e0a3a38d1c89c89e0be7b4b3dab584e3e833bd0c192712a5f6
Route Signature
5ec0327d718070d9c0135d48af32b64c3c2604bb58d6e7928845b1f6a4d09a60
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07so00yt5iddehcd3uxu",
"signature": "5ec0327d718070d9c0135d48af32b64c3c2604bb58d6e7928845b1f6a4d09a60",
"contentHash": "a1380934f64584e0a3a38d1c89c89e0be7b4b3dab584e3e833bd0c192712a5f6",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07sn00ys5iddpf5a6lf2",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07335",
"moleculeId": "a8brgriljfpupnc1j3i8du3b",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "a8brgriljfpupnc1j3i8du3b",
"inchikey": "KYYXHLAZNIOYDR-UHFFFAOYSA-N",
"smiles": "O=C(COc1ccc2c(cnn2C2CCNCC2)c1)NCC(O)CN1CCc2ccccc2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07so00yu5iddfu1xjen7",
"routeId": "cmisc07so00yt5iddehcd3uxu",
"moleculeId": "a8brgriljfpupnc1j3i8du3b",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344433A1;0481;1793872\",\"rsmi\":\"CC(C)(C)OC(=O)[N:17]1[CH2:16][CH2:15][CH:14]([n:13]2[c:8]3[cH:7][cH:6][c:5]([O:4][CH2:3][C:2](=[O:1])[NH:20][CH2:21][CH:22]([OH:23])[CH2:24][N:25]4[CH2:26][CH2:27][c:28]5[cH:29][cH:30][cH:31][cH:32][c:33]5[CH2:34]4)[cH:10][c:9]3[cH:11][n:12]2)[CH2:19][CH2:18]1>CCOC(C)=O.Cl>[O:1]=[C:2]([CH2:3][O:4][c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[cH:11][n:12][n:13]2[CH:14]1[CH2:15][CH2:16][NH:17][CH2:18][CH2:19]1)[NH:20][CH2:21][CH:22]([OH:23])[CH2:24][N:25]1[CH2:26][CH2:27][c:28]2[cH:29][cH:30][cH:31][cH:32][c:33]2[CH2:34]1\"}",
"molecule": {
"id": "a8brgriljfpupnc1j3i8du3b",
"inchikey": "KYYXHLAZNIOYDR-UHFFFAOYSA-N",
"smiles": "O=C(COc1ccc2c(cnn2C2CCNCC2)c1)NCC(O)CN1CCc2ccccc2C1"
},
"children": [
{
"id": "cmisc07so00yv5iddrli58z0z",
"routeId": "cmisc07so00yt5iddehcd3uxu",
"moleculeId": "htkcje28f65jqhntq184kwl0",
"parentId": "cmisc07so00yu5iddfu1xjen7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344433A1;0479;1793871\",\"rsmi\":\"CCO[C:20]([CH2:19][O:18][c:17]1[cH:16][c:15]2[cH:14][n:13][n:12]([CH:11]3[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:41][CH2:40]3)[c:39]2[cH:38][cH:37]1)=[O:21].[NH2:22][CH2:23][CH:24]([OH:25])[CH2:26][N:27]1[CH2:28][CH2:29][c:30]2[cH:31][cH:32][cH:33][cH:34][c:35]2[CH2:36]1>CCO>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([n:12]2[n:13][cH:14][c:15]3[cH:16][c:17]([O:18][CH2:19][C:20](=[O:21])[NH:22][CH2:23][CH:24]([OH:25])[CH2:26][N:27]4[CH2:28][CH2:29][c:30]5[cH:31][cH:32][cH:33][cH:34][c:35]5[CH2:36]4)[cH:37][cH:38][c:39]23)[CH2:40][CH2:41]1\"}",
"molecule": {
"id": "htkcje28f65jqhntq184kwl0",
"inchikey": "GQRZKJYVBVEBKD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(n2ncc3cc(OCC(=O)NCC(O)CN4CCc5ccccc5C4)ccc32)CC1"
},
"children": [
{
"id": "cmisc07so00yw5iddvp4f1un5",
"routeId": "cmisc07so00yt5iddehcd3uxu",
"moleculeId": "lj2np4dnktuetkyx95p20ktf",
"parentId": "cmisc07so00yv5iddrli58z0z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344433A1;0477;1793870\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[cH:9][cH:10][c:11]2[c:12]([cH:13]1)[cH:14][n:15][n:16]2[CH:17]1[CH2:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28][CH2:29]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[cH:9][cH:10][c:11]2[c:12]([cH:13]1)[cH:14][n:15][n:16]2[CH:17]1[CH2:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28][CH2:29]1\"}",
"molecule": {
"id": "lj2np4dnktuetkyx95p20ktf",
"inchikey": "NHFQEDISSPERMK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc2c(cnn2C2CCN(C(=O)OC(C)(C)C)CC2)c1"
},
"children": [
{
"id": "cmisc07sp00yy5iddn9jtpgkx",
"routeId": "cmisc07so00yt5iddehcd3uxu",
"moleculeId": "gfslusgx8w9tbo4zg6f3azt5",
"parentId": "cmisc07so00yw5iddvp4f1un5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gfslusgx8w9tbo4zg6f3azt5",
"inchikey": "XNXIWOYYLHCVGW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(n2ncc3cc(O)ccc32)CC1"
},
"children": []
},
{
"id": "cmisc07sp00yz5idd180x6517",
"routeId": "cmisc07so00yt5iddehcd3uxu",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisc07so00yw5iddvp4f1un5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"children": []
}
]
},
{
"id": "cmisc07so00yx5iddu596p2zh",
"routeId": "cmisc07so00yt5iddehcd3uxu",
"moleculeId": "jrx6ex5e04igi13pl4r6egcs",
"parentId": "cmisc07so00yv5iddrli58z0z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344433A1;0281;1793795\",\"rsmi\":\"[CH2:2]1[CH:3]([CH2:5][N:6]2[CH2:7][CH2:8][c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[CH2:15]2)[O:4]1.[NH3:1]>CCO>[NH2:1][CH2:2][CH:3]([OH:4])[CH2:5][N:6]1[CH2:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[CH2:15]1\"}",
"molecule": {
"id": "jrx6ex5e04igi13pl4r6egcs",
"inchikey": "BYWDGTKESWRSML-UHFFFAOYSA-N",
"smiles": "NCC(O)CN1CCc2ccccc2C1"
},
"children": [
{
"id": "cmisc07sp00z05idd2e3laf1g",
"routeId": "cmisc07so00yt5iddehcd3uxu",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc07so00yx5iddu596p2zh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc07sp00z15iddfgln43r3",
"routeId": "cmisc07so00yt5iddehcd3uxu",
"moleculeId": "zu4h7idhtn7ra42dn573zxdb",
"parentId": "cmisc07so00yx5iddu596p2zh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zu4h7idhtn7ra42dn573zxdb",
"inchikey": "OBDIDGKANKNXDV-UHFFFAOYSA-N",
"smiles": "c1ccc2c(c1)CCN(CC1CO1)C2"
},
"children": []
}
]
}
]
}
]
}
}