Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(c2ccc3c(c2)CCC(NC(=O)OCc2ccccc2)C3)OC1(C)C
InChiKey
XEKVODFQLMERHY-UHFFFAOYSA-N
Route Content Hash
0a124a0aeec078d412c6cdbe636a2967789b19057a6a3eee31bbacf4d94c6b83
Route Signature
e2c52e6fc4b9707fd867b8c3054a89fa2b293c6837af7d1660957855ff4e7282
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzvu00uj19dd2q1scpcp",
"signature": "e2c52e6fc4b9707fd867b8c3054a89fa2b293c6837af7d1660957855ff4e7282",
"contentHash": "0a124a0aeec078d412c6cdbe636a2967789b19057a6a3eee31bbacf4d94c6b83",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzvu00ui19ddszfb19uw",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02922",
"moleculeId": "v4bh0d4ykugvw2g33pehjer1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v4bh0d4ykugvw2g33pehjer1",
"inchikey": "XEKVODFQLMERHY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3c(c2)CCC(NC(=O)OCc2ccccc2)C3)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzvv00uk19dd63ngfw9j",
"routeId": "cmisbzzvu00uj19dd2q1scpcp",
"moleculeId": "v4bh0d4ykugvw2g33pehjer1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160060233A1;0171;1846470\",\"rsmi\":\"Br[c:6]1[cH:7][cH:8][c:9]2[c:25]([cH:26]1)[CH2:24][CH2:23][CH:11]([NH:12][C:13](=[O:14])[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[CH2:10]2.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:28]([CH3:29])([CH3:30])[O:27]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]3[c:25]([cH:26]2)[CH2:24][CH2:23][CH:11]([NH:12][C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:10]3)[O:27][C:28]1([CH3:29])[CH3:30]\"}",
"molecule": {
"id": "v4bh0d4ykugvw2g33pehjer1",
"inchikey": "XEKVODFQLMERHY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3c(c2)CCC(NC(=O)OCc2ccccc2)C3)OC1(C)C"
},
"children": [
{
"id": "cmisbzzvv00ul19ddms47rgpf",
"routeId": "cmisbzzvu00uj19dd2q1scpcp",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzzvv00uk19dd63ngfw9j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzzvv00um19ddrvthwvhu",
"routeId": "cmisbzzvu00uj19dd2q1scpcp",
"moleculeId": "bndy1xd4yz1x9osc47pzl1ws",
"parentId": "cmisbzzvv00uk19dd63ngfw9j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160060233A1;0169;1846469\",\"rsmi\":\"Cl[C:2](=[O:1])[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1.[NH2:3][CH:4]1[CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]2[CH2:14]1>C1CCOC1.O.[Na+].O>[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]2[CH2:14]1)[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "bndy1xd4yz1x9osc47pzl1ws",
"inchikey": "XNAVHJUKEXASBP-UHFFFAOYSA-N",
"smiles": "O=C(NC1CCc2cc(Br)ccc2C1)OCc1ccccc1"
},
"children": [
{
"id": "cmisbzzvv00un19ddr908vntj",
"routeId": "cmisbzzvu00uj19dd2q1scpcp",
"moleculeId": "nsx6cn618o6czvot3avc8jbl",
"parentId": "cmisbzzvv00um19ddrvthwvhu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160060233A1;0349;1846493\",\"rsmi\":\"O=[C:2]1[CH2:3][CH2:4][c:5]2[cH:6][c:7]([Br:8])[cH:9][cH:10][c:11]2[CH2:12]1.[NH3:1]>CC(=O)O.CO.Cl.BC#N.[Na+]>[NH2:1][CH:2]1[CH2:3][CH2:4][c:5]2[cH:6][c:7]([Br:8])[cH:9][cH:10][c:11]2[CH2:12]1\"}",
"molecule": {
"id": "nsx6cn618o6czvot3avc8jbl",
"inchikey": "WMALPFDUOAVVMB-UHFFFAOYSA-N",
"smiles": "NC1CCc2cc(Br)ccc2C1"
},
"children": [
{
"id": "cmisbzzvv00up19ddqjdmzf4o",
"routeId": "cmisbzzvu00uj19dd2q1scpcp",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzzvv00un19ddr908vntj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisbzzvv00uq19ddzr8jec9q",
"routeId": "cmisbzzvu00uj19dd2q1scpcp",
"moleculeId": "xdsm7qmurq1k7seoqrmrma1h",
"parentId": "cmisbzzvv00un19ddr908vntj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xdsm7qmurq1k7seoqrmrma1h",
"inchikey": "BYHKDUFPSJWJDI-UHFFFAOYSA-N",
"smiles": "O=C1CCc2cc(Br)ccc2C1"
},
"children": []
}
]
},
{
"id": "cmisbzzvv00uo19ddbb01wbu9",
"routeId": "cmisbzzvu00uj19dd2q1scpcp",
"moleculeId": "ajpye5etjcbvu8nzkwwrcytx",
"parentId": "cmisbzzvv00um19ddrvthwvhu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ajpye5etjcbvu8nzkwwrcytx",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"children": []
}
]
}
]
}
}