Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(OC(C)C)CC1
InChiKey
ROPWAZNCZFGJEM-UHFFFAOYSA-N
Route Content Hash
71a89f61c47edfb6216cf3ed75fb9a454d06dff6e183351e35caa92fcd1e1ce9
Route Signature
0d13a7fa6f8ce18d22c434efcd218cfb309eb7322b8291cda91d3f45abf0944b
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc081901uz5iddeo5vtdm3",
"signature": "0d13a7fa6f8ce18d22c434efcd218cfb309eb7322b8291cda91d3f45abf0944b",
"contentHash": "71a89f61c47edfb6216cf3ed75fb9a454d06dff6e183351e35caa92fcd1e1ce9",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc081901uy5idddrjjuxgf",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02906",
"moleculeId": "eaobse8m3ilk1js8x28hgff2",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "eaobse8m3ilk1js8x28hgff2",
"inchikey": "ROPWAZNCZFGJEM-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(OC(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc081a01v05iddqnky4jfs",
"routeId": "cmisc081901uz5iddeo5vtdm3",
"moleculeId": "eaobse8m3ilk1js8x28hgff2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09403810B2;0530;1789452\",\"rsmi\":\"O[C:17]([c:16]1[c:2]([CH3:1])[c:3]([C:4]2=[CH:5][CH2:6][CH:7]([O:8][CH:9]([CH3:10])[CH3:11])[CH2:12][CH2:13]2)[o:14][n:15]1)=[O:18].[NH2:19][c:20]1[c:21]([CH3:22])[n:23]([CH3:24])[n:25]([CH:26]2[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]2)[c:32]1=[O:33]>CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN1CCCC1=O.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[c:3]([C:4]2=[CH:5][CH2:6][CH:7]([O:8][CH:9]([CH3:10])[CH3:11])[CH2:12][CH2:13]2)[o:14][n:15][c:16]1[C:17](=[O:18])[NH:19][c:20]1[c:21]([CH3:22])[n:23]([CH3:24])[n:25]([CH:26]2[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]2)[c:32]1=[O:33]\"}",
"molecule": {
"id": "eaobse8m3ilk1js8x28hgff2",
"inchikey": "ROPWAZNCZFGJEM-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(OC(C)C)CC1"
},
"children": [
{
"id": "cmisc081a01v15iddwjxtpua3",
"routeId": "cmisc081901uz5iddeo5vtdm3",
"moleculeId": "zp34jupx9auro07ltv8osb1t",
"parentId": "cmisc081a01v05iddqnky4jfs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09403810B2;0528;1789451\",\"rsmi\":\"CC[O:19][C:17]([c:16]1[c:2]([CH3:1])[c:3]([C:4]2=[CH:5][CH2:6][CH:7]([O:8][CH:9]([CH3:10])[CH3:11])[CH2:12][CH2:13]2)[o:14][n:15]1)=[O:18]>C1CCOC1.CCO.Cl.O.[Na+].O>[CH3:1][c:2]1[c:3]([C:4]2=[CH:5][CH2:6][CH:7]([O:8][CH:9]([CH3:10])[CH3:11])[CH2:12][CH2:13]2)[o:14][n:15][c:16]1[C:17](=[O:18])[OH:19]\"}",
"molecule": {
"id": "zp34jupx9auro07ltv8osb1t",
"inchikey": "KAZUUEZCWDFSAY-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)O)noc1C1=CCC(OC(C)C)CC1"
},
"children": [
{
"id": "cmisc081a01v35iddzax9pka7",
"routeId": "cmisc081901uz5iddeo5vtdm3",
"moleculeId": "s66u3bomt6fsbo1mn5qmcla1",
"parentId": "cmisc081a01v15iddwjxtpua3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s66u3bomt6fsbo1mn5qmcla1",
"inchikey": "LGUHQBUONDDIOF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1noc(C2=CCC(OC(C)C)CC2)c1C"
},
"children": []
}
]
},
{
"id": "cmisc081a01v25idd5rng8ira",
"routeId": "cmisc081901uz5iddeo5vtdm3",
"moleculeId": "idbjhiydn6yo123dwzc1jq5y",
"parentId": "cmisc081a01v05iddqnky4jfs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09403810B2;0810;1789497\",\"rsmi\":\"O=[N+:4]([O-])[c:3]1[c:2]([CH3:1])[n:14]([CH3:15])[n:7]([CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[c:5]1=[O:6]>C1CCOC1.CO.COC(C)(C)C.[Pd]>[CH3:1][c:2]1[c:3]([NH2:4])[c:5](=[O:6])[n:7]([CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[n:14]1[CH3:15]\"}",
"molecule": {
"id": "idbjhiydn6yo123dwzc1jq5y",
"inchikey": "APQOOJSYNFLVKA-UHFFFAOYSA-N",
"smiles": "Cc1c(N)c(=O)n(C2CCCCC2)n1C"
},
"children": [
{
"id": "cmisc081a01v45iddwd3up6wd",
"routeId": "cmisc081901uz5iddeo5vtdm3",
"moleculeId": "o5nddpix5nazjoqbahm71k6h",
"parentId": "cmisc081a01v25idd5rng8ira",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09403810B2;0807;1789496\",\"rsmi\":\"O[N+:4](=[O:5])[O-:6].[CH3:1][c:2]1[cH:3][c:7](=[O:8])[n:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[n:16]1[CH3:17]>O=C(O)C(F)(F)F>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7](=[O:8])[n:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[n:16]1[CH3:17]\"}",
"molecule": {
"id": "o5nddpix5nazjoqbahm71k6h",
"inchikey": "VXBNNRADMXPMAV-UHFFFAOYSA-N",
"smiles": "Cc1c([N+](=O)[O-])c(=O)n(C2CCCCC2)n1C"
},
"children": [
{
"id": "cmisc081b01v55iddcgopbz0g",
"routeId": "cmisc081901uz5iddeo5vtdm3",
"moleculeId": "jn1r6yecq0eiyuja9813uees",
"parentId": "cmisc081a01v45iddwd3up6wd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09403810B2;0804;1789495\",\"rsmi\":\"I[CH3:14].[CH3:1][c:2]1[cH:3][c:4](=[O:5])[n:6]([CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[nH:13]1>CN(C)C=O.ClCCl.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4](=[O:5])[n:6]([CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[n:13]1[CH3:14]\"}",
"molecule": {
"id": "jn1r6yecq0eiyuja9813uees",
"inchikey": "KLJDGTASMZJZDR-UHFFFAOYSA-N",
"smiles": "Cc1cc(=O)n(C2CCCCC2)n1C"
},
"children": [
{
"id": "cmisc081b01v75iddj7l55jld",
"routeId": "cmisc081901uz5iddeo5vtdm3",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc081b01v55iddcgopbz0g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc081b01v85iddokl6a7xb",
"routeId": "cmisc081901uz5iddeo5vtdm3",
"moleculeId": "m2pcq02hjc2caw4vjrp0mvmb",
"parentId": "cmisc081b01v55iddcgopbz0g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m2pcq02hjc2caw4vjrp0mvmb",
"inchikey": "WVORGWGNCAZAES-UHFFFAOYSA-N",
"smiles": "Cc1cc(=O)n(C2CCCCC2)[nH]1"
},
"children": []
}
]
},
{
"id": "cmisc081b01v65idd9uf2wnnm",
"routeId": "cmisc081901uz5iddeo5vtdm3",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc081a01v45iddwd3up6wd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
}
}