Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OC)c(N4CCN(C(C)C)CC4)n3)nc2c1
InChiKey
HGILVJVNXXSICB-UHFFFAOYSA-N
Route Content Hash
d74fc96b3f87b59df500cd97b9510e23d17366c3ca900b7780bf755e6c9005fd
Route Signature
8f9a5fd73c49ed9ed2fab705de0aed20c411965f1e1638131ef7c1cf715a5ed4
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": "cmisc0abd01jz7qddikocclvr",
"signature": "8f9a5fd73c49ed9ed2fab705de0aed20c411965f1e1638131ef7c1cf715a5ed4",
"contentHash": "d74fc96b3f87b59df500cd97b9510e23d17366c3ca900b7780bf755e6c9005fd",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0abd01jy7qddfscohq9o",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02592",
"moleculeId": "cniov6pkupw5t0oe7gcysdr5",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cniov6pkupw5t0oe7gcysdr5",
"inchikey": "HGILVJVNXXSICB-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OC)c(N4CCN(C(C)C)CC4)n3)nc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0abd01k07qddye98nkb8",
"routeId": "cmisc0abd01jz7qddikocclvr",
"moleculeId": "cniov6pkupw5t0oe7gcysdr5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09073878B2;0576;1636387\",\"rsmi\":\"Br[c:15]1[n:14][c:13](-[c:12]2[nH:11][c:9](=[O:10])[c:8]3[c:5]([O:6][CH3:7])[cH:4][c:3]([O:2][CH3:1])[cH:32][c:31]3[n:30]2)[cH:29][cH:28][c:25]1[O:26][CH3:27].[NH:16]1[CH2:17][CH2:18][N:19]([CH:20]([CH3:21])[CH3:22])[CH2:23][CH2:24]1>CC(=O)O.CC(=O)O.ClCCl.O=C(O)O.[Cs+].[Cs+].[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]2[c:9](=[O:10])[nH:11][c:12](-[c:13]3[n:14][c:15]([N:16]4[CH2:17][CH2:18][N:19]([CH:20]([CH3:21])[CH3:22])[CH2:23][CH2:24]4)[c:25]([O:26][CH3:27])[cH:28][cH:29]3)[n:30][c:31]2[cH:32]1\"}",
"molecule": {
"id": "cniov6pkupw5t0oe7gcysdr5",
"inchikey": "HGILVJVNXXSICB-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OC)c(N4CCN(C(C)C)CC4)n3)nc2c1"
},
"children": [
{
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"routeId": "cmisc0abd01jz7qddikocclvr",
"moleculeId": "a5gvyqk78efaryc8gwj0yta7",
"parentId": "cmisc0abd01k07qddye98nkb8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "WHKWMTXTYKVFLK-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCNCC1"
},
"children": []
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09073878B2;0575;1636386\",\"rsmi\":\"O=[CH:12][c:13]1[n:14][c:15]([Br:16])[c:17]([O:18][CH3:19])[cH:20][cH:21]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([C:9](=[O:10])[NH2:11])[c:23]([NH2:22])[cH:24]1>CC(=O)N(C)C.Cc1ccc(S(=O)(=O)O)cc1.O.O=S(O)O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]2[c:9](=[O:10])[nH:11][c:12](-[c:13]3[n:14][c:15]([Br:16])[c:17]([O:18][CH3:19])[cH:20][cH:21]3)[n:22][c:23]2[cH:24]1\"}",
"molecule": {
"id": "wuh4lz4it72gob5vkx1u57ti",
"inchikey": "ZUPLLFZVGWYOFB-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OC)c(Br)n3)nc2c1"
},
"children": [
{
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"moleculeId": "evgzz8i1zqzczwhpy7qrntla",
"parentId": "cmisc0abd01k27qddoyjiyjma",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LSDUYZHWQMMNCO-UHFFFAOYSA-N",
"smiles": "COc1cc(N)c(C(=N)O)c(OC)c1"
},
"children": []
},
{
"id": "cmisc0abe01k47qddsby3q3ca",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09073878B2;0574;1636385\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([Br:5])[n:6][c:7]([CH2:8][OH:9])[cH:10][cH:11]1>ClCCl.O=[Mn]=O>[CH3:1][O:2][c:3]1[c:4]([Br:5])[n:6][c:7]([CH:8]=[O:9])[cH:10][cH:11]1\"}",
"molecule": {
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"inchikey": "USVQCSLXWUKOGP-UHFFFAOYSA-N",
"smiles": "COc1ccc(C=O)nc1Br"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09073878B2;0573;1636384\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[c:4]([Br:5])[n:6][c:7]([CH2:8][OH:9])[cH:10][cH:11]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([Br:5])[n:6][c:7]([CH2:8][OH:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "m1dta9qs2vghkj6x5v69euts",
"inchikey": "HBKNIQPNYHFKDW-UHFFFAOYSA-N",
"smiles": "COc1ccc(CO)nc1Br"
},
"children": [
{
"id": "cmisc0abe01k67qddjci166eb",
"routeId": "cmisc0abd01jz7qddikocclvr",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
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"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc0abe01k77qddgirzy2sv",
"routeId": "cmisc0abd01jz7qddikocclvr",
"moleculeId": "w4g3ow5o651ktvwlj2l8b532",
"parentId": "cmisc0abe01k57qddj0yal4cz",
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"molecule": {
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"inchikey": "IHHFLQMZNYDGFS-UHFFFAOYSA-N",
"smiles": "OCc1ccc(O)c(Br)n1"
},
"children": []
}
]
}
]
}
]
}
]
}
}