Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CCCN1CCC2(CC1)C(=O)N(c1ccccc1C(=O)O)CN2c1ccccc1)c1ccccc1
InChiKey
FZITUKFOWDHDBH-UHFFFAOYSA-N
Route Content Hash
a48f2768e573f41433735373b6f10edd0bdc9110422711f7bf0fcd392dc700ef
Route Signature
dda5095f42cbfdc86ababa16c86c39592628a82a443192573cdba61a3257cc04
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": "cmisc07ux017l5iddzg5da1nl",
"signature": "dda5095f42cbfdc86ababa16c86c39592628a82a443192573cdba61a3257cc04",
"contentHash": "a48f2768e573f41433735373b6f10edd0bdc9110422711f7bf0fcd392dc700ef",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07ux017k5iddvonyd5cg",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05245",
"moleculeId": "wwgv2qv19sttvufxt6wkl0at",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "wwgv2qv19sttvufxt6wkl0at",
"inchikey": "FZITUKFOWDHDBH-UHFFFAOYSA-N",
"smiles": "O=C(CCCN1CCC2(CC1)C(=O)N(c1ccccc1C(=O)O)CN2c1ccccc1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07uy017m5iddq70b5a9b",
"routeId": "cmisc07ux017l5iddzg5da1nl",
"moleculeId": "wwgv2qv19sttvufxt6wkl0at",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140350005A1;0642;1618931\",\"rsmi\":\"CC(C)(C)[O:3][C:2](=[O:1])[c:4]1[c:5]([N:6]2[CH2:7][N:8]([c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[C:15]3([CH2:16][CH2:17][N:18]([CH2:19][CH2:20][CH2:21][C:22](=[O:23])[c:24]4[cH:25][cH:26][cH:27][cH:28][cH:29]4)[CH2:30][CH2:31]3)[C:32]2=[O:33])[cH:34][cH:35][cH:36][cH:37]1>C1COCCO1.Cl>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([N:6]2[CH2:7][N:8]([c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[C:15]3([CH2:16][CH2:17][N:18]([CH2:19][CH2:20][CH2:21][C:22](=[O:23])[c:24]4[cH:25][cH:26][cH:27][cH:28][cH:29]4)[CH2:30][CH2:31]3)[C:32]2=[O:33])[cH:34][cH:35][cH:36][cH:37]1\"}",
"molecule": {
"id": "wwgv2qv19sttvufxt6wkl0at",
"inchikey": "FZITUKFOWDHDBH-UHFFFAOYSA-N",
"smiles": "O=C(CCCN1CCC2(CC1)C(=O)N(c1ccccc1C(=O)O)CN2c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc07uy017n5iddd4qqre92",
"routeId": "cmisc07ux017l5iddzg5da1nl",
"moleculeId": "e8ytuahm9o4aq6k8d2eu9hnf",
"parentId": "cmisc07uy017m5iddq70b5a9b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140350005A1;0644;1618932\",\"rsmi\":\"I[CH2:23][CH2:24][CH2:25][C:26](=[O:27])[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([N:10]2[CH2:11][N:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[C:19]3([CH2:20][CH2:21][NH:22][CH2:34][CH2:35]3)[C:36]2=[O:37])[cH:38][cH:39][cH:40][cH:41]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([N:10]2[CH2:11][N:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[C:19]3([CH2:20][CH2:21][N:22]([CH2:23][CH2:24][CH2:25][C:26](=[O:27])[c:28]4[cH:29][cH:30][cH:31][cH:32][cH:33]4)[CH2:34][CH2:35]3)[C:36]2=[O:37])[cH:38][cH:39][cH:40][cH:41]1\"}",
"molecule": {
"id": "e8ytuahm9o4aq6k8d2eu9hnf",
"inchikey": "VOOAEMKYIJYZJU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1ccccc1N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccccc3)CC2)C1=O"
},
"children": [
{
"id": "cmisc07uy017o5iddn7gmdjn4",
"routeId": "cmisc07ux017l5iddzg5da1nl",
"moleculeId": "vq693yfxx5futo0b3qjy8y2o",
"parentId": "cmisc07uy017n5iddd4qqre92",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140350005A1;0646;1618933\",\"rsmi\":\"O=C(OCc1ccccc1)[N:22]1[CH2:21][CH2:20][C:19]2([N:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[CH2:11][N:10]([c:9]3[c:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:30][cH:29][cH:28][cH:27]3)[C:25]2=[O:26])[CH2:24][CH2:23]1>CCO.CCOC(C)=O.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([N:10]2[CH2:11][N:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[C:19]3([CH2:20][CH2:21][NH:22][CH2:23][CH2:24]3)[C:25]2=[O:26])[cH:27][cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "vq693yfxx5futo0b3qjy8y2o",
"inchikey": "PJRXWNVVGCWTJP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1ccccc1N1CN(c2ccccc2)C2(CCNCC2)C1=O"
},
"children": [
{
"id": "cmisc07uz017q5idddty5wv44",
"routeId": "cmisc07ux017l5iddzg5da1nl",
"moleculeId": "pn5rpnzq0couguvi27s6nes7",
"parentId": "cmisc07uy017o5iddn7gmdjn4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pn5rpnzq0couguvi27s6nes7",
"inchikey": "WYDLASGFTGIHPB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1ccccc1N1CN(c2ccccc2)C2(CCN(C(=O)OCc3ccccc3)CC2)C1=O"
},
"children": []
}
]
},
{
"id": "cmisc07uy017p5iddkigquzp6",
"routeId": "cmisc07ux017l5iddzg5da1nl",
"moleculeId": "lxpbbz7bstkipl7f3tm91pvj",
"parentId": "cmisc07uy017n5iddd4qqre92",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140350005A1;0540;1618888\",\"rsmi\":\"Cl[CH2:5][CH2:4][CH2:3][C:2](=[O:1])[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[IH:6]>CC(C)=O.[Na+]>[O:1]=[C:2]([CH2:3][CH2:4][CH2:5][I:6])[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "lxpbbz7bstkipl7f3tm91pvj",
"inchikey": "QCNSLBGKXIACGC-UHFFFAOYSA-N",
"smiles": "O=C(CCCI)c1ccccc1"
},
"children": [
{
"id": "cmisc07uz017r5iddmyddxand",
"routeId": "cmisc07ux017l5iddzg5da1nl",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc07uy017p5iddkigquzp6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"children": []
},
{
"id": "cmisc07uz017s5idd4isbktst",
"routeId": "cmisc07ux017l5iddzg5da1nl",
"moleculeId": "y7st3ixv8xq9wkmtydm276qe",
"parentId": "cmisc07uy017p5iddkigquzp6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y7st3ixv8xq9wkmtydm276qe",
"inchikey": "GHEFQKHLHFXSBR-UHFFFAOYSA-N",
"smiles": "O=C(CCCCl)c1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}