Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1ccc(C=Cc2nc(CC3CCCCC3)no2)cc1O
InChiKey
XZUMYEHFMKSHGD-UHFFFAOYSA-N
Route Content Hash
bb1da42416acbaa05753bb517073f44e9db0221510c2676d423301163c670d59
Route Signature
13c0332466cf9c6e2eda59effc7511410349706f803cec50eeef1d29d1e62cf9
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": "cmisc07wb01cj5idd56t328fd",
"signature": "13c0332466cf9c6e2eda59effc7511410349706f803cec50eeef1d29d1e62cf9",
"contentHash": "bb1da42416acbaa05753bb517073f44e9db0221510c2676d423301163c670d59",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07wb01ci5idd7e7jhtr2",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02093",
"moleculeId": "vobu10o1quf6ieq2rsw2wwto",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "vobu10o1quf6ieq2rsw2wwto",
"inchikey": "XZUMYEHFMKSHGD-UHFFFAOYSA-N",
"smiles": "Oc1ccc(C=Cc2nc(CC3CCCCC3)no2)cc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07wc01ck5iddxrk5xyzm",
"routeId": "cmisc07wb01cj5idd56t328fd",
"moleculeId": "vobu10o1quf6ieq2rsw2wwto",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08629277B2;0453;1414161\",\"rsmi\":\"C[O:1][c:2]1[c:3]([O:22]C)[cH:4][c:5]([CH:6]=[CH:7][c:8]2[n:9][c:10]([CH2:11][CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[n:18][o:19]2)[cH:20][cH:21]1>BrB(Br)Br.ClCCl>[OH:1][c:2]1[cH:3][cH:4][c:5]([CH:6]=[CH:7][c:8]2[n:9][c:10]([CH2:11][CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[n:18][o:19]2)[cH:20][c:21]1[OH:22]\"}",
"molecule": {
"id": "vobu10o1quf6ieq2rsw2wwto",
"inchikey": "XZUMYEHFMKSHGD-UHFFFAOYSA-N",
"smiles": "Oc1ccc(C=Cc2nc(CC3CCCCC3)no2)cc1O"
},
"children": [
{
"id": "cmisc07wc01cl5iddlwqkoalf",
"routeId": "cmisc07wb01cj5idd56t328fd",
"moleculeId": "nwjt8u5ui5ut1hu4qhlm0t7a",
"parentId": "cmisc07wc01ck5iddxrk5xyzm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08629277B2;0451;1414160\",\"rsmi\":\"O=[C:11](O)[CH:10]=[CH:9][c:8]1[cH:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:24][cH:23]1.[NH:12]=[C:13]([CH2:14][CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1)[NH:21][OH:22]>Cc1ccccc1>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]([CH:9]=[CH:10][c:11]2[n:12][c:13]([CH2:14][CH:15]3[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]3)[n:21][o:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "nwjt8u5ui5ut1hu4qhlm0t7a",
"inchikey": "RQMVBCIAJXLZDZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(C=Cc2nc(CC3CCCCC3)no2)cc1OC"
},
"children": [
{
"id": "cmisc07wc01cm5idd1nxd52nu",
"routeId": "cmisc07wb01cj5idd56t328fd",
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"parentId": "cmisc07wc01cl5iddlwqkoalf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08629277B2;0338;1414117\",\"rsmi\":\"O=C(O)[CH2:10][C:11](=[O:12])[OH:13].O=[CH:9][c:8]1[cH:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:15][cH:14]1>C1CCNCC1.O.[Na+].O.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]([CH:9]=[CH:10][C:11](=[O:12])[OH:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "u27v6m10o2mezpjsp05lklr3",
"inchikey": "HJBWJAPEBGSQPR-UHFFFAOYSA-N",
"smiles": "COc1ccc(C=CC(=O)O)cc1OC"
},
"children": [
{
"id": "cmisc07wd01co5iddldgu3pd2",
"routeId": "cmisc07wb01cj5idd56t328fd",
"moleculeId": "rnyan4tvdk6gtvg54p155gtz",
"parentId": "cmisc07wc01cm5idd1nxd52nu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "WJUFSDZVCOTFON-UHFFFAOYSA-N",
"smiles": "COc1ccc(C=O)cc1OC"
},
"children": []
},
{
"id": "cmisc07wd01cp5idd5kp7cpc4",
"routeId": "cmisc07wb01cj5idd56t328fd",
"moleculeId": "ehwsb574vgjjs1p1tjzbn4y7",
"parentId": "cmisc07wc01cm5idd1nxd52nu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ehwsb574vgjjs1p1tjzbn4y7",
"inchikey": "OFOBLEOULBTSOW-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(=O)O"
},
"children": []
}
]
},
{
"id": "cmisc07wc01cn5idd4yuy8ipb",
"routeId": "cmisc07wb01cj5idd56t328fd",
"moleculeId": "u5wde2s0awr9kzujp3bquhy4",
"parentId": "cmisc07wc01cl5iddlwqkoalf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08629277B2;0449;1414159\",\"rsmi\":\"[N:1]#[C:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]1.[NH2:10][OH:11]>CC(C)O.Cc1ccccc1.Cl.O=C(O)O.[Na+]>[NH:1]=[C:2]([CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]1)[NH:10][OH:11]\"}",
"molecule": {
"id": "u5wde2s0awr9kzujp3bquhy4",
"inchikey": "NGBKKVXCFFKISP-UHFFFAOYSA-N",
"smiles": "N=C(CC1CCCCC1)NO"
},
"children": [
{
"id": "cmisc07wd01cq5iddnonemtce",
"routeId": "cmisc07wb01cj5idd56t328fd",
"moleculeId": "wbx3v804za3g493rfaocbcl3",
"parentId": "cmisc07wc01cn5idd4yuy8ipb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wbx3v804za3g493rfaocbcl3",
"inchikey": "MXFPACNADGXIQY-UHFFFAOYSA-N",
"smiles": "N#CCC1CCCCC1"
},
"children": []
},
{
"id": "cmisc07wd01cr5iddpke9g8pw",
"routeId": "cmisc07wb01cj5idd56t328fd",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc07wc01cn5idd4yuy8ipb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
]
}
}