Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)OC(CBr)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChiKey
XJGPEBUKHQYESD-UHFFFAOYSA-N
Route Content Hash
97c46f5cf28f901920462cc4ee12912de61fb17ca93c90781f45da781e434573
Route Signature
51698a17a171012aceb688a927f8a19e173a58e0ebec092df430f4e18b41c102
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc007w024619ddynb0c4tq",
"signature": "51698a17a171012aceb688a927f8a19e173a58e0ebec092df430f4e18b41c102",
"contentHash": "97c46f5cf28f901920462cc4ee12912de61fb17ca93c90781f45da781e434573",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d1101aoa8ddnwkql0qu",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00848",
"moleculeId": "ri7yarc36eyyc8ouc37826y0",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ri7yarc36eyyc8ouc37826y0",
"inchikey": "XJGPEBUKHQYESD-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(CBr)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc007x024719ddyttnx0j3",
"routeId": "cmisc007w024619ddynb0c4tq",
"moleculeId": "ri7yarc36eyyc8ouc37826y0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05770595;;411961\",\"rsmi\":\"O[CH:5]([CH2:6]O)[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][n:18]1[c:19](=[O:20])[c:21]2[c:22]([n:23][cH:24][n:25]2[CH3:26])[n:27]([CH3:28])[c:29]1=[O:30].[BrH:7].[CH3:1][C:2](=[O:3])[OH:4]>O.[Na]>[CH3:1][C:2](=[O:3])[O:4][CH:5]([CH2:6][Br:7])[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][n:18]1[c:19](=[O:20])[c:21]2[c:22]([n:23][cH:24][n:25]2[CH3:26])[n:27]([CH3:28])[c:29]1=[O:30]\"}",
"molecule": {
"id": "ri7yarc36eyyc8ouc37826y0",
"inchikey": "XJGPEBUKHQYESD-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(CBr)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O"
},
"children": [
{
"id": "cmisc007x024819ddoi3d7pgt",
"routeId": "cmisc007w024619ddynb0c4tq",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisc007x024719ddyttnx0j3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"children": []
},
{
"id": "cmisc007x024919dddw5tlmj3",
"routeId": "cmisc007w024619ddynb0c4tq",
"moleculeId": "xtizj8ylgd6ik8ysus7j3rqr",
"parentId": "cmisc007x024719ddyttnx0j3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xtizj8ylgd6ik8ysus7j3rqr",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"children": []
},
{
"id": "cmisc007x024a19ddkdpmhxad",
"routeId": "cmisc007w024619ddynb0c4tq",
"moleculeId": "khsinhzrn0rp35lyaamsqdcx",
"parentId": "cmisc007x024719ddyttnx0j3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05770595;;411960\",\"rsmi\":\"CC(C)=[O:21].[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[c:7](=[O:8])[n:9]([CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH:20]=[CH2:22])[c:24](=[O:25])[n:26]2[CH3:27].[OH2:23]>C[N+]1([O-])CCOCC1.O.O=S(O)O.[Na+].[Na+]>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[c:7](=[O:8])[n:9]([CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH:20]([OH:21])[CH2:22][OH:23])[c:24](=[O:25])[n:26]2[CH3:27]\"}",
"molecule": {
"id": "khsinhzrn0rp35lyaamsqdcx",
"inchikey": "OZVIMKKMZXFNGH-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c1c(=O)n(CCCCCCCCCCC(O)CO)c(=O)n2C"
},
"children": [
{
"id": "cmisc007x024b19dd185ugroa",
"routeId": "cmisc007w024619ddynb0c4tq",
"moleculeId": "prlqm8s9qoe6oj6abg6qcsnj",
"parentId": "cmisc007x024a19ddkdpmhxad",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05770595;;411959\",\"rsmi\":\"CS(=O)(=O)[CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH:2]=[CH2:1].[nH:13]1[c:14](=[O:15])[c:16]2[c:17]([n:18][cH:19][n:20]2[CH3:21])[n:22]([CH3:23])[c:24]1=[O:25]>CS(C)=O.O.[Na]>[CH2:1]=[CH:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][n:13]1[c:14](=[O:15])[c:16]2[c:17]([n:18][cH:19][n:20]2[CH3:21])[n:22]([CH3:23])[c:24]1=[O:25]\"}",
"molecule": {
"id": "prlqm8s9qoe6oj6abg6qcsnj",
"inchikey": "CIXZQJMSPYIRBL-UHFFFAOYSA-N",
"smiles": "C=CCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O"
},
"children": [
{
"id": "cmisc007y024e19ddn02sgkmy",
"routeId": "cmisc007w024619ddynb0c4tq",
"moleculeId": "j813ma5bg6mu1rys5m17pf9r",
"parentId": "cmisc007x024b19dd185ugroa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05770595;;411958\",\"rsmi\":\"Cl[S:13]([CH3:14])(=[O:15])=[O:16].O[CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH:2]=[CH2:1]>CCN(CC)CC.ClCCl.O>[CH2:1]=[CH:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][S:13]([CH3:14])(=[O:15])=[O:16]\"}",
"molecule": {
"id": "j813ma5bg6mu1rys5m17pf9r",
"inchikey": "VJPRDEURNGIXCJ-UHFFFAOYSA-N",
"smiles": "C=CCCCCCCCCCCS(C)(=O)=O"
},
"children": [
{
"id": "cmisc007y024g19ddtytijwrc",
"routeId": "cmisc007w024619ddynb0c4tq",
"moleculeId": "rua6xxmw33f4bvw5nz20sn2s",
"parentId": "cmisc007y024e19ddn02sgkmy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rua6xxmw33f4bvw5nz20sn2s",
"inchikey": "QNXYZQSFDTZEBK-UHFFFAOYSA-N",
"smiles": "C=CCCCCCCCCCCO"
},
"children": []
},
{
"id": "cmisc007y024h19ddt59d544y",
"routeId": "cmisc007w024619ddynb0c4tq",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc007y024e19ddn02sgkmy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc007y024f19dd6czrovpr",
"routeId": "cmisc007w024619ddynb0c4tq",
"moleculeId": "us7tdk18mmb8mohczez2ing8",
"parentId": "cmisc007x024b19dd185ugroa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "us7tdk18mmb8mohczez2ing8",
"inchikey": "YAPQBXQYLJRXSA-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c1c(O)nc(=O)n2C"
},
"children": []
}
]
},
{
"id": "cmisc007y024c19ddg6mt1fth",
"routeId": "cmisc007w024619ddynb0c4tq",
"moleculeId": "kcc1yvf3zhpu3pgbuvqyb1i0",
"parentId": "cmisc007x024a19ddkdpmhxad",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kcc1yvf3zhpu3pgbuvqyb1i0",
"inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N",
"smiles": "CC(C)=O"
},
"children": []
},
{
"id": "cmisc007y024d19dd6p2zi16t",
"routeId": "cmisc007w024619ddynb0c4tq",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc007x024a19ddkdpmhxad",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
}
}