Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2c(OCCN3CCC(Oc4ccc5c(c4)NC(=O)CC5)CC3)cccc2n1
InChiKey
NVOGCKZGMCDPLB-UHFFFAOYSA-N
Route Content Hash
6cf2768dc8429cf9eb1e9505c7f9a026cc29e2bcf3ec22793c725aed7280206a
Route Signature
dbaa498fd1edb17811c227c6b49b407f9487ec929abebb5327475484f63b1778
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": "cmisbzwsl00g7zfddzgybq3qq",
"signature": "dbaa498fd1edb17811c227c6b49b407f9487ec929abebb5327475484f63b1778",
"contentHash": "6cf2768dc8429cf9eb1e9505c7f9a026cc29e2bcf3ec22793c725aed7280206a",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07v6018e5idds3z8fd23",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07606",
"moleculeId": "dro4b3o7am24xyhpl1ryxweg",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "dro4b3o7am24xyhpl1ryxweg",
"inchikey": "NVOGCKZGMCDPLB-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(OCCN3CCC(Oc4ccc5c(c4)NC(=O)CC5)CC3)cccc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwsm00g8zfddoqwud2cc",
"routeId": "cmisbzwsl00g7zfddzgybq3qq",
"moleculeId": "dro4b3o7am24xyhpl1ryxweg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050085458A1;0380;244448\",\"rsmi\":\"Br[CH2:11][CH2:10][O:9][c:8]1[cH:7][cH:6][cH:5][c:4]2[n:3][c:2]([CH3:1])[cH:32][cH:31][c:30]21.[NH:12]1[CH2:13][CH2:14][CH:15]([O:16][c:17]2[cH:18][cH:19][c:20]3[c:26]([cH:27]2)[NH:25][C:23](=[O:24])[CH2:22][CH2:21]3)[CH2:28][CH2:29]1>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][N:12]3[CH2:13][CH2:14][CH:15]([O:16][c:17]4[cH:18][cH:19][c:20]5[c:26]([cH:27]4)[NH:25][C:23](=[O:24])[CH2:22][CH2:21]5)[CH2:28][CH2:29]3)[c:30]2[cH:31][cH:32]1\"}",
"molecule": {
"id": "dro4b3o7am24xyhpl1ryxweg",
"inchikey": "NVOGCKZGMCDPLB-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(OCCN3CCC(Oc4ccc5c(c4)NC(=O)CC5)CC3)cccc2n1"
},
"children": [
{
"id": "cmisbzwsm00g9zfddro8shad0",
"routeId": "cmisbzwsl00g7zfddzgybq3qq",
"moleculeId": "r79kupk3cmdsumyd9eqpifcd",
"parentId": "cmisbzwsm00g8zfddoqwud2cc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050085458A1;0306;244429\",\"rsmi\":\"Br[CH2:10][CH2:11][Br:12].[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][cH:7][c:8]([OH:9])[c:13]2[cH:14][cH:15]1>>[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][Br:12])[c:13]2[cH:14][cH:15]1\"}",
"molecule": {
"id": "r79kupk3cmdsumyd9eqpifcd",
"inchikey": "JAIIDDLFCCFGFM-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(OCCBr)cccc2n1"
},
"children": [
{
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"routeId": "cmisbzwsl00g7zfddzgybq3qq",
"moleculeId": "xt61gi8yircyk437zxud6zpu",
"parentId": "cmisbzwsm00g9zfddro8shad0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xt61gi8yircyk437zxud6zpu",
"inchikey": "PAAZPARNPHGIKF-UHFFFAOYSA-N",
"smiles": "BrCCBr"
},
"children": []
},
{
"id": "cmisbzwsm00gczfdd8xbmepw6",
"routeId": "cmisbzwsl00g7zfddzgybq3qq",
"moleculeId": "fyi0sf69lhptvi04sr2dtnfu",
"parentId": "cmisbzwsm00g9zfddro8shad0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fyi0sf69lhptvi04sr2dtnfu",
"inchikey": "SCDOECQNQZPWAJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(O)cccc2n1"
},
"children": []
}
]
},
{
"id": "cmisbzwsm00gazfddwjik7uz8",
"routeId": "cmisbzwsl00g7zfddzgybq3qq",
"moleculeId": "pzfv5df2oirbm8i9lbhub5oa",
"parentId": "cmisbzwsm00g8zfddoqwud2cc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050085458A1;0282;244421\",\"rsmi\":\"CC(C)(C)OC(=O)[N:13]1[CH2:12][CH2:11][CH:10]([O:9][c:8]2[cH:7][cH:6][c:5]3[c:17]([cH:16]2)[NH:18][C:2](=[O:1])[CH2:3][CH2:4]3)[CH2:15][CH2:14]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[cH:6][cH:7][c:8]([O:9][CH:10]3[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]3)[cH:16][c:17]2[NH:18]1\"}",
"molecule": {
"id": "pzfv5df2oirbm8i9lbhub5oa",
"inchikey": "OPPALDRYWSWMFJ-UHFFFAOYSA-N",
"smiles": "O=C1CCc2ccc(OC3CCNCC3)cc2N1"
},
"children": [
{
"id": "cmisbzwsn00gdzfdddo3bgrba",
"routeId": "cmisbzwsl00g7zfddzgybq3qq",
"moleculeId": "jxeq9dis1o8k9ip0q7174lj0",
"parentId": "cmisbzwsm00gazfddwjik7uz8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050085458A1;0279;244420\",\"rsmi\":\"O[c:13]1[cH:14][cH:15][c:16]2[c:22]([cH:23]1)[NH:21][C:19](=[O:20])[CH2:18][CH2:17]2.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH2:24][CH2:25]1>C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[cH:14][cH:15][c:16]3[c:22]([cH:23]2)[NH:21][C:19](=[O:20])[CH2:18][CH2:17]3)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "jxeq9dis1o8k9ip0q7174lj0",
"inchikey": "UHWSFSBSYBABFC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc3c(c2)NC(=O)CC3)CC1"
},
"children": [
{
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"moleculeId": "u0f7f0jsae0t5uv41xbnptv4",
"parentId": "cmisbzwsn00gdzfdddo3bgrba",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "PWQLFIKTGRINFF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1"
},
"children": []
},
{
"id": "cmisbzwsn00gfzfdd7shs4hxp",
"routeId": "cmisbzwsl00g7zfddzgybq3qq",
"moleculeId": "b0439uqq8dj9l7bq3shi0i21",
"parentId": "cmisbzwsn00gdzfdddo3bgrba",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LKLSFDWYIBUGNT-UHFFFAOYSA-N",
"smiles": "OC1=Nc2cc(O)ccc2CC1"
},
"children": []
}
]
}
]
}
]
}
}