Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc2oc(Cc3cccnc3C)cc2c1)c1ccccc1
InChiKey
MBPGFPYQENFMOS-UHFFFAOYSA-N
Route Content Hash
f5aafee2e51f73872e481cf86f6cf2e0288f26ab1c1e428d564ff0c357011e5d
Route Signature
86ac43944cd58a0f57fb89b66f977fb00bb3c84975b9c9c1b9701a31cc4093e3
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07o500ih5idd43jmgvp2",
"signature": "86ac43944cd58a0f57fb89b66f977fb00bb3c84975b9c9c1b9701a31cc4093e3",
"contentHash": "f5aafee2e51f73872e481cf86f6cf2e0288f26ab1c1e428d564ff0c357011e5d",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07o500ig5iddu61uwwvi",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08119",
"moleculeId": "ekb78t36t789qr40tp3nrz3c",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ekb78t36t789qr40tp3nrz3c",
"inchikey": "MBPGFPYQENFMOS-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc2oc(Cc3cccnc3C)cc2c1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07o600ii5iddmzum1q8c",
"routeId": "cmisc07o500ih5idd43jmgvp2",
"moleculeId": "ekb78t36t789qr40tp3nrz3c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140315881A1;0887;1601161\",\"rsmi\":\"O[C:17]([CH2:16][c:15]1[cH:14][cH:13][c:12]2[c:11]([cH:10][c:9]([CH2:8][c:7]3[c:2]([CH3:1])[n:3][cH:4][cH:5][cH:6]3)[o:36]2)[cH:35]1)=[O:18].[NH2:19][CH:20]([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[c:28]([CH3:29])[cH:30][c:31]([Cl:32])[cH:33][cH:34]1>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCCl.On1nnc2ccccc21>[CH3:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[CH2:8][c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14][c:15]([CH2:16][C:17](=[O:18])[NH:19][CH:20]([c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[c:27]3[c:28]([CH3:29])[cH:30][c:31]([Cl:32])[cH:33][cH:34]3)[cH:35]2)[o:36]1\"}",
"molecule": {
"id": "ekb78t36t789qr40tp3nrz3c",
"inchikey": "MBPGFPYQENFMOS-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc2oc(Cc3cccnc3C)cc2c1)c1ccccc1"
},
"children": [
{
"id": "cmisc07o600ij5iddsxtdby31",
"routeId": "cmisc07o500ih5idd43jmgvp2",
"moleculeId": "xqqsth36dcbci631ggfi2iih",
"parentId": "cmisc07o600ii5iddmzum1q8c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140315881A1;0831;1601131\",\"rsmi\":\"Br[Mg][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1.[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:12][cH:13][c:14]([Cl:15])[cH:16]1>>[CH3:1][c:2]1[c:3]([CH:4]([NH2:5])[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][cH:13][c:14]([Cl:15])[cH:16]1\"}",
"molecule": {
"id": "xqqsth36dcbci631ggfi2iih",
"inchikey": "NOYJJOPHQRWBCO-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)ccc1C(N)c1ccccc1"
},
"children": [
{
"id": "cmisc07o600il5iddppdid8be",
"routeId": "cmisc07o500ih5idd43jmgvp2",
"moleculeId": "e5lgztn3zqou8ens04kdsr9r",
"parentId": "cmisc07o600ij5iddsxtdby31",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e5lgztn3zqou8ens04kdsr9r",
"inchikey": "ANRQGKOBLBYXFM-UHFFFAOYSA-M",
"smiles": "[Br][Mg][c]1ccccc1"
},
"children": []
},
{
"id": "cmisc07o600im5idds9lngod4",
"routeId": "cmisc07o500ih5idd43jmgvp2",
"moleculeId": "tf7tts84ixn5feq7yehu845c",
"parentId": "cmisc07o600ij5iddsxtdby31",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tf7tts84ixn5feq7yehu845c",
"inchikey": "ZZAJFWXXFZTTLH-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)ccc1C#N"
},
"children": []
}
]
},
{
"id": "cmisc07o600ik5iddo4p3h0jt",
"routeId": "cmisc07o500ih5idd43jmgvp2",
"moleculeId": "zkwgcn4o45bvqgcihhq6dui5",
"parentId": "cmisc07o600ii5iddmzum1q8c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140315881A1;0886;1601160\",\"rsmi\":\"C[O:19][C:17]([CH2:16][c:15]1[cH:14][cH:13][c:12]2[c:11]([cH:10][c:9]([CH2:8][c:7]3[c:2]([CH3:1])[n:3][cH:4][cH:5][cH:6]3)[o:21]2)[cH:20]1)=[O:18]>C1CCOC1.Cl.O.[Na+].O>[CH3:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[CH2:8][c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14][c:15]([CH2:16][C:17](=[O:18])[OH:19])[cH:20]2)[o:21]1\"}",
"molecule": {
"id": "zkwgcn4o45bvqgcihhq6dui5",
"inchikey": "IIZWGZJWXMFEQQ-UHFFFAOYSA-N",
"smiles": "Cc1ncccc1Cc1cc2cc(CC(=O)O)ccc2o1"
},
"children": [
{
"id": "cmisc07o600in5iddwkvdtelk",
"routeId": "cmisc07o500ih5idd43jmgvp2",
"moleculeId": "bkpstpyjy0zm9dmtboskcggo",
"parentId": "cmisc07o600ik5iddo4p3h0jt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bkpstpyjy0zm9dmtboskcggo",
"inchikey": "PTCHCPIGCDBFGK-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc2oc(Cc3cccnc3C)cc2c1"
},
"children": []
}
]
}
]
}
}