Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(N2CC3CN(C(=O)c4ccccc4-c4nnc[nH]4)CC3C2)nc(C)c1C
InChiKey
NVFFGUFTKYIIAU-UHFFFAOYSA-N
Route Content Hash
71b3583445f2abb186db1a15237f8b056cdb5780e13260f658eae58643093b0e
Route Signature
b7c8ced12b47c02bae8d9f16ead6eada175ba5efdcb25d1ca7aede8b73cc168c
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": "cmisc07mv00e25idd1lp6bnzb",
"signature": "b7c8ced12b47c02bae8d9f16ead6eada175ba5efdcb25d1ca7aede8b73cc168c",
"contentHash": "71b3583445f2abb186db1a15237f8b056cdb5780e13260f658eae58643093b0e",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07mv00e15idd66dc7lpm",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05221",
"moleculeId": "smewo081zrkpqhfkh4apjcmc",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "smewo081zrkpqhfkh4apjcmc",
"inchikey": "NVFFGUFTKYIIAU-UHFFFAOYSA-N",
"smiles": "Cc1nc(N2CC3CN(C(=O)c4ccccc4-c4nnc[nH]4)CC3C2)nc(C)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07mv00e35idd0ai4dfi7",
"routeId": "cmisc07mv00e25idd1lp6bnzb",
"moleculeId": "smewo081zrkpqhfkh4apjcmc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09079911B2;1032;1642200\",\"rsmi\":\"Cl[c:4]1[n:3][c:2]([CH3:1])[c:29]([CH3:30])[c:27]([CH3:28])[n:26]1.[NH:5]1[CH2:6][CH:7]2[CH2:8][N:9]([C:10](=[O:11])[c:12]3[c:13](-[c:14]4[n:15][n:16][cH:17][nH:18]4)[cH:19][cH:20][cH:21][cH:22]3)[CH2:23][CH:24]2[CH2:25]1>CC#N.CCN(C(C)C)C(C)C>[CH3:1][c:2]1[n:3][c:4]([N:5]2[CH2:6][CH:7]3[CH2:8][N:9]([C:10](=[O:11])[c:12]4[c:13](-[c:14]5[n:15][n:16][cH:17][nH:18]5)[cH:19][cH:20][cH:21][cH:22]4)[CH2:23][CH:24]3[CH2:25]2)[n:26][c:27]([CH3:28])[c:29]1[CH3:30]\"}",
"molecule": {
"id": "smewo081zrkpqhfkh4apjcmc",
"inchikey": "NVFFGUFTKYIIAU-UHFFFAOYSA-N",
"smiles": "Cc1nc(N2CC3CN(C(=O)c4ccccc4-c4nnc[nH]4)CC3C2)nc(C)c1C"
},
"children": [
{
"id": "cmisc07mv00e45iddjl5m9ayl",
"routeId": "cmisc07mv00e25idd1lp6bnzb",
"moleculeId": "bz6su22c50vkl9g6fch0j2h3",
"parentId": "cmisc07mv00e35idd0ai4dfi7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09079911B2;0307;1642009\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:5].O[c:4]1[n:3][c:2]([CH3:1])[c:9]([CH3:10])[c:7]([CH3:8])[n:6]1>CCN(CC)c1ccccc1>[CH3:1][c:2]1[n:3][c:4]([Cl:5])[n:6][c:7]([CH3:8])[c:9]1[CH3:10]\"}",
"molecule": {
"id": "bz6su22c50vkl9g6fch0j2h3",
"inchikey": "RGEZZAHULVFHET-UHFFFAOYSA-N",
"smiles": "Cc1nc(Cl)nc(C)c1C"
},
"children": [
{
"id": "cmisc07mw00e65idd10nwi3bw",
"routeId": "cmisc07mv00e25idd1lp6bnzb",
"moleculeId": "ocwbjeyp0dafu33in8riuy0v",
"parentId": "cmisc07mv00e45iddjl5m9ayl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ocwbjeyp0dafu33in8riuy0v",
"inchikey": "ZRQPOQRDNYJQNB-UHFFFAOYSA-N",
"smiles": "Cc1nc(O)nc(C)c1C"
},
"children": []
},
{
"id": "cmisc07mw00e75iddmu3ad7o3",
"routeId": "cmisc07mv00e25idd1lp6bnzb",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc07mv00e45iddjl5m9ayl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc07mw00e55iddcjilf7yg",
"routeId": "cmisc07mv00e25idd1lp6bnzb",
"moleculeId": "vxcqgonxosw8tyt4596m3ml2",
"parentId": "cmisc07mv00e35idd0ai4dfi7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09079911B2;1031;1642199\",\"rsmi\":\"CC(C)(C)OC(=O)[N:18]1[CH2:17][CH:16]2[CH2:15][N:14]([C:2](=[O:1])[c:3]3[c:4](-[c:5]4[n:6][n:7][cH:8][nH:9]4)[cH:10][cH:11][cH:12][cH:13]3)[CH2:21][CH:20]2[CH2:19]1>Cc1ncnc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1>[O:1]=[C:2]([c:3]1[c:4](-[c:5]2[n:6][n:7][cH:8][nH:9]2)[cH:10][cH:11][cH:12][cH:13]1)[N:14]1[CH2:15][CH:16]2[CH2:17][NH:18][CH2:19][CH:20]2[CH2:21]1\"}",
"molecule": {
"id": "vxcqgonxosw8tyt4596m3ml2",
"inchikey": "YSVDOPXFYZDRFQ-UHFFFAOYSA-N",
"smiles": "O=C(c1ccccc1-c1nnc[nH]1)N1CC2CNCC2C1"
},
"children": [
{
"id": "cmisc07mw00e85iddk2gh8qhq",
"routeId": "cmisc07mv00e25idd1lp6bnzb",
"moleculeId": "osm1giw3783oh0maa1xd0b64",
"parentId": "cmisc07mw00e55iddcjilf7yg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "osm1giw3783oh0maa1xd0b64",
"inchikey": "PDLRJRCICUEQCI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC2CN(C(=O)c3ccccc3-c3nnc[nH]3)CC2C1"
},
"children": []
}
]
}
]
}
}