Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOP(=O)(OCC)OCCN1CCN(c2c(C=O)c3ccccc3n2-c2ccccc2)CC1
InChiKey
ASFNDNUIDUXOJY-UHFFFAOYSA-N
Route Content Hash
4ce34ca877b3d3ff6b6b6efc7dd3296468dfba2686f76fd0a6e611d8a0e75274
Route Signature
43a1df315619da59624f293f0ca4d2bfa6a304d5e423e461622ff73b354ed204
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": "cmisbzztv00nh19ddfrzk41l3",
"signature": "43a1df315619da59624f293f0ca4d2bfa6a304d5e423e461622ff73b354ed204",
"contentHash": "4ce34ca877b3d3ff6b6b6efc7dd3296468dfba2686f76fd0a6e611d8a0e75274",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzztv00ng19ddom7rwpvi",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09176",
"moleculeId": "s8pdvn6os5ytcyr0n7iw3pmm",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s8pdvn6os5ytcyr0n7iw3pmm",
"inchikey": "ASFNDNUIDUXOJY-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(OCC)OCCN1CCN(c2c(C=O)c3ccccc3n2-c2ccccc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzztw00ni19ddjc8lddva",
"routeId": "cmisbzztv00nh19ddfrzk41l3",
"moleculeId": "s8pdvn6os5ytcyr0n7iw3pmm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255350A1;0396;620680\",\"rsmi\":\"Cl[P:4]([O:3][CH2:2][CH3:1])(=[O:5])[O:6][CH2:7][CH3:8].[OH:9][CH2:10][CH2:11][N:12]1[CH2:13][CH2:14][N:15]([c:16]2[c:17]([CH:18]=[O:19])[c:20]3[cH:21][cH:22][cH:23][cH:24][c:25]3[n:26]2-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[CH2:33][CH2:34]1>>[CH3:1][CH2:2][O:3][P:4](=[O:5])([O:6][CH2:7][CH3:8])[O:9][CH2:10][CH2:11][N:12]1[CH2:13][CH2:14][N:15]([c:16]2[c:17]([CH:18]=[O:19])[c:20]3[cH:21][cH:22][cH:23][cH:24][c:25]3[n:26]2-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[CH2:33][CH2:34]1\"}",
"molecule": {
"id": "s8pdvn6os5ytcyr0n7iw3pmm",
"inchikey": "ASFNDNUIDUXOJY-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(OCC)OCCN1CCN(c2c(C=O)c3ccccc3n2-c2ccccc2)CC1"
},
"children": [
{
"id": "cmisbzztw00nj19ddgedrlqh6",
"routeId": "cmisbzztv00nh19ddfrzk41l3",
"moleculeId": "u2i21btzr8g2hrz74ziz3k0f",
"parentId": "cmisbzztw00ni19ddjc8lddva",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u2i21btzr8g2hrz74ziz3k0f",
"inchikey": "LGTLXDJOAJDFLR-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cl)OCC"
},
"children": []
},
{
"id": "cmisbzztw00nk19ddr6rarhbd",
"routeId": "cmisbzztv00nh19ddfrzk41l3",
"moleculeId": "rbgdchk0hdpcdthkjja4vr8w",
"parentId": "cmisbzztw00ni19ddjc8lddva",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255350A1;0287;620631\",\"rsmi\":\"Cl[c:4]1[c:3]([CH:2]=[O:1])[c:26]2[c:21]([n:14]1-[c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[cH:22][cH:23][cH:24][cH:25]2.[NH:5]1[CH2:6][CH2:7][N:8]([CH2:9][CH2:10][OH:11])[CH2:12][CH2:13]1>C1COCCO1.O>[O:1]=[CH:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][N:8]([CH2:9][CH2:10][OH:11])[CH2:12][CH2:13]2)[n:14](-[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][c:26]12\"}",
"molecule": {
"id": "rbgdchk0hdpcdthkjja4vr8w",
"inchikey": "GBSBKSABVLLECH-UHFFFAOYSA-N",
"smiles": "O=Cc1c(N2CCN(CCO)CC2)n(-c2ccccc2)c2ccccc12"
},
"children": [
{
"id": "cmisbzztw00nl19ddgkbi9nic",
"routeId": "cmisbzztv00nh19ddfrzk41l3",
"moleculeId": "hrth03pfjhe4lo1phhh6r1fa",
"parentId": "cmisbzztw00nk19ddr6rarhbd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255350A1;0261;620619\",\"rsmi\":\"OB(O)[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[O:1]=[CH:2][c:3]1[c:4]([Cl:5])[nH:6][c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]12>CCN(CC)CC.ClCCl.c1ccncc1>[O:1]=[CH:2][c:3]1[c:4]([Cl:5])[n:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]12\"}",
"molecule": {
"id": "hrth03pfjhe4lo1phhh6r1fa",
"inchikey": "IOEMMFHEICHTSW-UHFFFAOYSA-N",
"smiles": "O=Cc1c(Cl)n(-c2ccccc2)c2ccccc12"
},
"children": [
{
"id": "cmisbzztw00nn19ddgd2odp6s",
"routeId": "cmisbzztv00nh19ddfrzk41l3",
"moleculeId": "bi561n1319k1fwf771aw76h8",
"parentId": "cmisbzztw00nl19ddgkbi9nic",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bi561n1319k1fwf771aw76h8",
"inchikey": "XYSSNBNFOBVMAU-UHFFFAOYSA-N",
"smiles": "O=Cc1c(Cl)[nH]c2ccccc12"
},
"children": []
},
{
"id": "cmisbzztw00no19ddk5m2lx9w",
"routeId": "cmisbzztv00nh19ddfrzk41l3",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
"parentId": "cmisbzztw00nl19ddgkbi9nic",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wyu0ac67w7zr1yrh8gd7rvdj",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisbzztw00nm19dd5zp45nfb",
"routeId": "cmisbzztv00nh19ddfrzk41l3",
"moleculeId": "fsnhn18nzfll1l1z4050a3c3",
"parentId": "cmisbzztw00nk19ddr6rarhbd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fsnhn18nzfll1l1z4050a3c3",
"inchikey": "WFCSWCVEJLETKA-UHFFFAOYSA-N",
"smiles": "OCCN1CCNCC1"
},
"children": []
}
]
}
]
}
}