Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(c1cc(-c2ccc(CN3CCOCC3)c(F)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChiKey
TWJCGDTZZHNEPN-UHFFFAOYSA-N
Route Content Hash
4b7011aa6f1198bd1afd56b300b63aa5e95679b2a608db0f6d4580727a233152
Route Signature
8fdee0ab78c19f0d5947225b594b89e7e39aced59f3b9ab5e7a8f7a8008f5d71
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzne001f19ddeq1ddnuj",
"signature": "8fdee0ab78c19f0d5947225b594b89e7e39aced59f3b9ab5e7a8f7a8008f5d71",
"contentHash": "4b7011aa6f1198bd1afd56b300b63aa5e95679b2a608db0f6d4580727a233152",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0coo000ya8ddxm24c0af",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06041",
"moleculeId": "u8eifcyfve8vjuwogj6obmav",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "u8eifcyfve8vjuwogj6obmav",
"inchikey": "TWJCGDTZZHNEPN-UHFFFAOYSA-N",
"smiles": "CCN(c1cc(-c2ccc(CN3CCOCC3)c(F)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzznf001g19ddv9qbowp4",
"routeId": "cmisbzzne001f19ddeq1ddnuj",
"moleculeId": "u8eifcyfve8vjuwogj6obmav",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08765732B2;1052;1476530\",\"rsmi\":\"O=[CH:12][c:11]1[c:9]([F:10])[cH:8][c:7](-[c:6]2[cH:5][c:4]([N:3]([CH2:2][CH3:1])[CH:38]3[CH2:39][CH2:40][O:41][CH2:42][CH2:43]3)[c:36]([CH3:37])[c:22]([C:23](=[O:24])[NH:25][CH2:26][c:27]3[c:28]([CH3:29])[cH:30][c:31]([CH3:32])[nH:33][c:34]3=[O:35])[cH:21]2)[cH:20][cH:19]1.[NH:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.ClCCl.[Na+]>[CH3:1][CH2:2][N:3]([c:4]1[cH:5][c:6](-[c:7]2[cH:8][c:9]([F:10])[c:11]([CH2:12][N:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[cH:19][cH:20]2)[cH:21][c:22]([C:23](=[O:24])[NH:25][CH2:26][c:27]2[c:28]([CH3:29])[cH:30][c:31]([CH3:32])[nH:33][c:34]2=[O:35])[c:36]1[CH3:37])[CH:38]1[CH2:39][CH2:40][O:41][CH2:42][CH2:43]1\"}",
"molecule": {
"id": "u8eifcyfve8vjuwogj6obmav",
"inchikey": "TWJCGDTZZHNEPN-UHFFFAOYSA-N",
"smiles": "CCN(c1cc(-c2ccc(CN3CCOCC3)c(F)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1"
},
"children": [
{
"id": "cmisbzznf001h19ddj5f6tvgh",
"routeId": "cmisbzzne001f19ddeq1ddnuj",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisbzznf001g19ddv9qbowp4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisbzznf001i19ddscvtcxan",
"routeId": "cmisbzzne001f19ddeq1ddnuj",
"moleculeId": "ccmsjqdvrtbcc34w4i3j0r3p",
"parentId": "cmisbzznf001g19ddv9qbowp4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08765732B2;1051;1476529\",\"rsmi\":\"Br[c:6]1[cH:5][c:4]([N:3]([CH2:2][CH3:1])[CH:33]2[CH2:34][CH2:35][O:36][CH2:37][CH2:38]2)[c:31]([CH3:32])[c:17]([C:18](=[O:19])[NH:20][CH2:21][c:22]2[c:23]([CH3:24])[cH:25][c:26]([CH3:27])[nH:28][c:29]2=[O:30])[cH:16]1.OB(O)[c:7]1[cH:8][c:9]([F:10])[c:11]([CH:12]=[O:13])[cH:14][cH:15]1>C1COCCO1.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][N:3]([c:4]1[cH:5][c:6](-[c:7]2[cH:8][c:9]([F:10])[c:11]([CH:12]=[O:13])[cH:14][cH:15]2)[cH:16][c:17]([C:18](=[O:19])[NH:20][CH2:21][c:22]2[c:23]([CH3:24])[cH:25][c:26]([CH3:27])[nH:28][c:29]2=[O:30])[c:31]1[CH3:32])[CH:33]1[CH2:34][CH2:35][O:36][CH2:37][CH2:38]1\"}",
"molecule": {
"id": "ccmsjqdvrtbcc34w4i3j0r3p",
"inchikey": "HDMXMPKLXJYEMA-UHFFFAOYSA-N",
"smiles": "CCN(c1cc(-c2ccc(C=O)c(F)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1"
},
"children": [
{
"id": "cmisbzznf001j19ddgf7kgtss",
"routeId": "cmisbzzne001f19ddeq1ddnuj",
"moleculeId": "trj29ohxfyb1v77oz9t7h6u1",
"parentId": "cmisbzznf001i19ddscvtcxan",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "trj29ohxfyb1v77oz9t7h6u1",
"inchikey": "FADJTYGNEWCCFM-UHFFFAOYSA-N",
"smiles": "CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1"
},
"children": []
},
{
"id": "cmisbzznf001k19ddjc2qd6fc",
"routeId": "cmisbzzne001f19ddeq1ddnuj",
"moleculeId": "k51lybu2trm6tksjdlb97j4c",
"parentId": "cmisbzznf001i19ddscvtcxan",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k51lybu2trm6tksjdlb97j4c",
"inchikey": "NZNRMUVHUVCIBR-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(B(O)O)cc1F"
},
"children": []
}
]
}
]
}
}