Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCNc1nc(N)nc(C)c1Sc1ccc(CC(=O)O)cc1
InChiKey
HXRNYXLTPCZGSC-UHFFFAOYSA-N
Route Content Hash
1d36079e2a3493f30b2a3b90ae437f76862c6289d18c32b6f0bcefea86c30b62
Route Signature
4c558524279b9fa3b958a32a23b76ba04c202028a164590d4815b9b9eb998140
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aud03lm7qdd3ziphezn",
"signature": "4c558524279b9fa3b958a32a23b76ba04c202028a164590d4815b9b9eb998140",
"contentHash": "1d36079e2a3493f30b2a3b90ae437f76862c6289d18c32b6f0bcefea86c30b62",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aud03ll7qddrp6s0pl1",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00412",
"moleculeId": "tpooyl1b1qgbrr13meouxi34",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tpooyl1b1qgbrr13meouxi34",
"inchikey": "HXRNYXLTPCZGSC-UHFFFAOYSA-N",
"smiles": "CCCCNc1nc(N)nc(C)c1Sc1ccc(CC(=O)O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "tpooyl1b1qgbrr13meouxi34",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08765939B2;1077;1477359\",\"rsmi\":\"CC[OH:22].N#[C:20][CH2:19][c:18]1[cH:17][cH:16][c:15]([S:14][c:13]2[c:6]([NH:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:7][c:8]([NH2:9])[n:10][c:11]2[CH3:12])[cH:24][cH:23]1.[OH2:21]>[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][c:8]([NH2:9])[n:10][c:11]([CH3:12])[c:13]1[S:14][c:15]1[cH:16][cH:17][c:18]([CH2:19][C:20](=[O:21])[OH:22])[cH:23][cH:24]1\"}",
"molecule": {
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"inchikey": "HXRNYXLTPCZGSC-UHFFFAOYSA-N",
"smiles": "CCCCNc1nc(N)nc(C)c1Sc1ccc(CC(=O)O)cc1"
},
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"metadata": "{\"ID\":\"US08765939B2;1075;1477358\",\"rsmi\":\"Cl[c:6]1[n:7][c:8]([NH2:9])[n:10][c:11]([CH3:12])[c:13]1[S:14][c:15]1[cH:16][cH:17][c:18]([CH2:19][C:20]#[N:21])[cH:22][cH:23]1.[CH3:1][CH2:2][CH2:3][CH2:4][NH2:5]>CCCCO>[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][c:8]([NH2:9])[n:10][c:11]([CH3:12])[c:13]1[S:14][c:15]1[cH:16][cH:17][c:18]([CH2:19][C:20]#[N:21])[cH:22][cH:23]1\"}",
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"molecule": {
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"smiles": "CCCCN"
},
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},
{
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"metadata": "{\"ID\":\"US08765939B2;1072;1477357\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:15].O[c:14]1[c:3]([S:4][c:5]2[cH:6][cH:7][c:8]([CH2:9][C:10]#[N:11])[cH:12][cH:13]2)[c:2]([CH3:1])[n:19][c:17]([NH2:18])[n:16]1>>[CH3:1][c:2]1[c:3]([S:4][c:5]2[cH:6][cH:7][c:8]([CH2:9][C:10]#[N:11])[cH:12][cH:13]2)[c:14]([Cl:15])[n:16][c:17]([NH2:18])[n:19]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US08765939B2;1070;1477356\",\"rsmi\":\"Cl[CH2:9][c:8]1[cH:7][cH:6][c:5]([S:4][c:3]2[c:2]([CH3:1])[n:19][c:17]([NH2:18])[n:16][c:14]2[OH:15])[cH:13][cH:12]1.[CH:10]#[N:11]>CN(C)C=O.CS(C)=O.O.[K+]>[CH3:1][c:2]1[c:3]([S:4][c:5]2[cH:6][cH:7][c:8]([CH2:9][C:10]#[N:11])[cH:12][cH:13]2)[c:14]([OH:15])[n:16][c:17]([NH2:18])[n:19]1\"}",
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"molecule": {
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{
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"metadata": "{\"ID\":\"US08765939B2;1068;1477355\",\"rsmi\":\"O=S(Cl)[Cl:10].O[CH2:9][c:8]1[cH:7][cH:6][c:5]([S:4][c:3]2[c:2]([CH3:1])[n:18][c:16]([NH2:17])[n:15][c:13]2[OH:14])[cH:12][cH:11]1>ClCCl>[CH3:1][c:2]1[c:3]([S:4][c:5]2[cH:6][cH:7][c:8]([CH2:9][Cl:10])[cH:11][cH:12]2)[c:13]([OH:14])[n:15][c:16]([NH2:17])[n:18]1\"}",
"molecule": {
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"children": [
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"metadata": "{\"ID\":\"US08765939B2;1066;1477354\",\"rsmi\":\"Br[c:3]1[c:2]([CH3:1])[n:18][c:16]([NH2:17])[n:15][c:13]1[OH:14].[SH:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][OH:10])[cH:11][cH:12]1>Cl.O.OCCO>[CH3:1][c:2]1[c:3]([S:4][c:5]2[cH:6][cH:7][c:8]([CH2:9][OH:10])[cH:11][cH:12]2)[c:13]([OH:14])[n:15][c:16]([NH2:17])[n:18]1\"}",
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{
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{
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{
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}