Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc2cc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3cc2cc1OCCN1CCN(C)CC1
InChiKey
IEHZWINDMIVDML-UHFFFAOYSA-N
Route Content Hash
44e4525b18a63ce9d5f2563f50227309d4c64fc61a322faaf142b4fd414c1e6c
Route Signature
2f16140d6b819f959731eae4c4640dcc9c929118afdb75b8734c4f181f72a991
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0al502kr7qdd7tq5u53z",
"signature": "2f16140d6b819f959731eae4c4640dcc9c929118afdb75b8734c4f181f72a991",
"contentHash": "44e4525b18a63ce9d5f2563f50227309d4c64fc61a322faaf142b4fd414c1e6c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0al402kq7qdddsynybio",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00842",
"moleculeId": "lhgw7fyi306ff2f0v54anbj5",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lhgw7fyi306ff2f0v54anbj5",
"inchikey": "IEHZWINDMIVDML-UHFFFAOYSA-N",
"smiles": "COc1cc2cc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3cc2cc1OCCN1CCN(C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0al502ks7qddl508b9sl",
"routeId": "cmisc0al502kr7qdd7tq5u53z",
"moleculeId": "lhgw7fyi306ff2f0v54anbj5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080171874A1;0222;592693\",\"rsmi\":\"Cl[CH2:36][CH2:35][O:34][c:33]1[c:3]([O:2][CH3:1])[cH:4][c:5]2[c:6]([cH:7][c:8]3[n:9][cH:10][c:11]([C:12]#[N:13])[c:14]([NH:15][c:16]4[cH:17][c:18]([Cl:19])[c:20]([S:21][c:22]5[n:23][cH:24][cH:25][n:26]5[CH3:27])[cH:28][cH:29]4)[c:30]3[cH:31]2)[cH:32]1.[NH:37]1[CH2:38][CH2:39][N:40]([CH3:41])[CH2:42][CH2:43]1>I.[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][c:8]3[n:9][cH:10][c:11]([C:12]#[N:13])[c:14]([NH:15][c:16]4[cH:17][c:18]([Cl:19])[c:20]([S:21][c:22]5[n:23][cH:24][cH:25][n:26]5[CH3:27])[cH:28][cH:29]4)[c:30]3[cH:31]2)[cH:32][c:33]1[O:34][CH2:35][CH2:36][N:37]1[CH2:38][CH2:39][N:40]([CH3:41])[CH2:42][CH2:43]1\"}",
"molecule": {
"id": "lhgw7fyi306ff2f0v54anbj5",
"inchikey": "IEHZWINDMIVDML-UHFFFAOYSA-N",
"smiles": "COc1cc2cc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3cc2cc1OCCN1CCN(C)CC1"
},
"children": [
{
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"moleculeId": "y51uux2mzdis194now2yv0ok",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CN1CCNCC1"
},
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},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080171874A1;0195;592689\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:35][CH2:36][Cl:37])cc1.[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][c:8]3[n:9][cH:10][c:11]([C:12]#[N:13])[c:14]([NH:15][c:16]4[cH:17][c:18]([Cl:19])[c:20]([S:21][c:22]5[n:23][cH:24][cH:25][n:26]5[CH3:27])[cH:28][cH:29]4)[c:30]3[cH:31]2)[cH:32][c:33]1[OH:34]>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][c:8]3[n:9][cH:10][c:11]([C:12]#[N:13])[c:14]([NH:15][c:16]4[cH:17][c:18]([Cl:19])[c:20]([S:21][c:22]5[n:23][cH:24][cH:25][n:26]5[CH3:27])[cH:28][cH:29]4)[c:30]3[cH:31]2)[cH:32][c:33]1[O:34][CH2:35][CH2:36][Cl:37]\"}",
"molecule": {
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"inchikey": "DJKIDWDDWUSYTA-UHFFFAOYSA-N",
"smiles": "COc1cc2cc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3cc2cc1OCCCl"
},
"children": [
{
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"metadata": "{\"ID\":\"US20080171874A1;0189;592688\",\"rsmi\":\"Cl[c:17]1[c:14]([C:15]#[N:16])[cH:13][n:12][c:11]2[cH:10][c:6]3[c:5]([cH:4][c:3]([O:2][CH3:1])[c:8]([OH:9])[cH:7]3)[cH:34][c:33]21.[NH2:18][c:19]1[cH:20][c:21]([Cl:22])[c:23]([S:24][c:25]2[n:26][cH:27][cH:28][n:29]2[CH3:30])[cH:31][cH:32]1>CCOCCO.Cl.O=C(O)O.[Na+].[Na+].c1ccncc1>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][c:8]1[OH:9])[cH:10][c:11]1[n:12][cH:13][c:14]([C:15]#[N:16])[c:17]([NH:18][c:19]3[cH:20][c:21]([Cl:22])[c:23]([S:24][c:25]4[n:26][cH:27][cH:28][n:29]4[CH3:30])[cH:31][cH:32]3)[c:33]1[cH:34]2\"}",
"molecule": {
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"inchikey": "LFVSDXRDHOZQLZ-UHFFFAOYSA-N",
"smiles": "COc1cc2cc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3cc2cc1O"
},
"children": [
{
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"moleculeId": "j9dtaag79n3l7seissvt5koa",
"parentId": "cmisc0al602kv7qddxea2g307",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080171874A1;0183;592687\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:18].O=[c:17]1[c:14]([C:15]#[N:16])[cH:13][nH:12][c:11]2[cH:10][c:6]3[c:5]([cH:4][c:3]([O:2][CH3:1])[c:8]([OH:9])[cH:7]3)[cH:20][c:19]21>Cc1ccccc1>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][c:8]1[OH:9])[cH:10][c:11]1[n:12][cH:13][c:14]([C:15]#[N:16])[c:17]([Cl:18])[c:19]1[cH:20]2\"}",
"molecule": {
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"inchikey": "IOYHLUXVJXTLSH-UHFFFAOYSA-N",
"smiles": "COc1cc2cc3c(Cl)c(C#N)cnc3cc2cc1O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20080171874A1;0177;592686\",\"rsmi\":\"c1ccc(C[O:9][c:8]2[c:3]([O:2][CH3:1])[cH:4][c:5]3[c:6]([cH:7]2)[cH:10][c:11]2[nH:12][cH:13][c:14]([C:15]#[N:16])[c:17](=[O:18])[c:19]2[cH:20]3)cc1>CCOCC.CN(C)C=O.[Pd]>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][c:8]1[OH:9])[cH:10][c:11]1[nH:12][cH:13][c:14]([C:15]#[N:16])[c:17](=[O:18])[c:19]1[cH:20]2\"}",
"molecule": {
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"molecule": {
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{
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{
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{
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]
}
]
}
}