Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1ncn(CC2(C3CCCCC3)CC3CCC(C2)N3)n1
InChiKey
GMVCMESGXRUQOB-UHFFFAOYSA-N
Route Content Hash
7b1502161c5a307ca204b3b7b460eee4b304c180a4a555e508f7209c674406ea
Route Signature
2294227d6d6f3992833a2cf9c50d31dad3a78a77afbf1e565c6a39357d04bdce
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b3u04o17qddg87tb90o",
"signature": "2294227d6d6f3992833a2cf9c50d31dad3a78a77afbf1e565c6a39357d04bdce",
"contentHash": "7b1502161c5a307ca204b3b7b460eee4b304c180a4a555e508f7209c674406ea",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b3u04o07qddhqgc41h9",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00311",
"moleculeId": "yucjx6wuw148olceqqoylld6",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yucjx6wuw148olceqqoylld6",
"inchikey": "GMVCMESGXRUQOB-UHFFFAOYSA-N",
"smiles": "c1ncn(CC2(C3CCCCC3)CC3CCC(C2)N3)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b3v04o27qdds3on6z5m",
"routeId": "cmisc0b3u04o17qddg87tb90o",
"moleculeId": "yucjx6wuw148olceqqoylld6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070149562A1;0624;468497\",\"rsmi\":\"CC(C)(C)OC(=O)[N:20]1[CH:15]2[CH2:14][C:7]([CH2:6][n:5]3[cH:1][n:2][cH:3][n:4]3)([CH:8]3[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]3)[CH2:19][CH:18]1[CH2:17][CH2:16]2>C1COCCO1.Cl>[cH:1]1[n:2][cH:3][n:4][n:5]1[CH2:6][C:7]1([CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[CH2:14][CH:15]2[CH2:16][CH2:17][CH:18]([CH2:19]1)[NH:20]2\"}",
"molecule": {
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"inchikey": "GMVCMESGXRUQOB-UHFFFAOYSA-N",
"smiles": "c1ncn(CC2(C3CCCCC3)CC3CCC(C2)N3)n1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070149562A1;0622;468496\",\"rsmi\":\"CS(=O)(=O)O[CH2:15][C:14]1([CH:21]2[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]2)[CH2:13][CH:12]2[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH:9]([CH2:10][CH2:11]2)[CH2:27]1.[n:16]1[cH:17][n:18][cH:19][nH:20]1>CN(C)P(=O)(N(C)C)N(C)C.[Na]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]2[CH2:10][CH2:11][CH:12]1[CH2:13][C:14]([CH2:15][n:16]1[cH:17][n:18][cH:19][n:20]1)([CH:21]1[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]1)[CH2:27]2\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1C2CCC1CC(Cn1cncn1)(C1CCCCC1)C2"
},
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{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070149562A1;0620;468495\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]2[CH2:10][CH2:11][CH:12]1[CH2:13][C:14]([CH2:15][O:16][S:17]([CH3:18])(=[O:19])=[O:20])([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[CH2:27]2>CCO.[Rh]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]2[CH2:10][CH2:11][CH:12]1[CH2:13][C:14]([CH2:15][O:16][S:17]([CH3:18])(=[O:19])=[O:20])([CH:21]1[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]1)[CH2:27]2\"}",
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},
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{
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"metadata": "{\"ID\":\"US20070149562A1;0618;468494\",\"rsmi\":\"Cl[S:17]([CH3:18])(=[O:19])=[O:20].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]2[CH2:10][CH2:11][CH:12]1[CH2:13][C:14]([CH2:15][OH:16])([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[CH2:27]2>CCN(CC)CC.ClCCl.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]2[CH2:10][CH2:11][CH:12]1[CH2:13][C:14]([CH2:15][O:16][S:17]([CH3:18])(=[O:19])=[O:20])([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[CH2:27]2\"}",
"molecule": {
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"inchikey": "YHTHRVHBAQGVTQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1C2CCC1CC(COS(C)(=O)=O)(c1ccccc1)C2"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070149562A1;0616;468493\",\"rsmi\":\"O=[C:15]([C:14]1([c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:13][CH:12]2[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH:9]([CH2:10][CH2:11]2)[CH2:23]1)[OH:16]>B.B.B.C1CCOC1.C1CCOC1.CO>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]2[CH2:10][CH2:11][CH:12]1[CH2:13][C:14]([CH2:15][OH:16])([c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[CH2:23]2\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1C2CCC1CC(CO)(c1ccccc1)C2"
},
"children": [
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"metadata": "{\"ID\":\"US20070149562A1;0614;468492\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH:9]2[CH2:10][CH2:11][CH:12]1[CH2:13][C:14]([C:15](=[O:16])[OH:17])([c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1)[CH2:24]2>C1CCOC1.O.O=S(=O)(O)O.[K+].[K+].[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]2[CH2:10][CH2:11][CH:12]1[CH2:13][C:14]([C:15](=[O:16])[OH:17])([c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1)[CH2:24]2\"}",
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{
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{
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{
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}
}