Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1cc2cc(N)cc(CO)c2[nH]1
InChiKey
FWBKFGSQHGUOIG-UHFFFAOYSA-N
Route Content Hash
9cacc53d0076e17d59abd671cfa9fec20f1cf10010488f3f3baed264be48bf52
Route Signature
b9cc85a168379ab14d16576a8fb015326745161aaefb6fd1fd615c25febfd43b
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": "cmisc00kf03j919ddgsv4k3up",
"signature": "b9cc85a168379ab14d16576a8fb015326745161aaefb6fd1fd615c25febfd43b",
"contentHash": "9cacc53d0076e17d59abd671cfa9fec20f1cf10010488f3f3baed264be48bf52",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00kf03j819dda0yqx9ni",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00048",
"moleculeId": "vj642mg6zb481dha4jsqeba4",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vj642mg6zb481dha4jsqeba4",
"inchikey": "FWBKFGSQHGUOIG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc2cc(N)cc(CO)c2[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00kg03ja19ddbrs9hudg",
"routeId": "cmisc00kf03j919ddgsv4k3up",
"moleculeId": "vj642mg6zb481dha4jsqeba4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121208A1;1672;1520311\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[cH:8][c:7]2[cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[nH:16][c:15]2[c:12]([CH2:13][OH:14])[cH:11]1>CO.[Ni]>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]2[cH:8][c:9]([NH2:10])[cH:11][c:12]([CH2:13][OH:14])[c:15]2[nH:16]1\"}",
"molecule": {
"id": "vj642mg6zb481dha4jsqeba4",
"inchikey": "FWBKFGSQHGUOIG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc2cc(N)cc(CO)c2[nH]1"
},
"children": [
{
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"parentId": "cmisc00kg03ja19ddbrs9hudg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121208A1;1671;1520310\",\"rsmi\":\"CO[C:15]([c:14]1[cH:13][c:9]([N+:10](=[O:11])[O-:12])[cH:8][c:7]2[cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[nH:18][c:17]21)=[O:16]>CC(C)C[AlH]CC(C)C.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]2[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([CH2:15][OH:16])[c:17]2[nH:18]1\"}",
"molecule": {
"id": "zl2wmz6pgvdtau3okchj229m",
"inchikey": "ARXLURYRKYOKQV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc2cc([N+](=O)[O-])cc(CO)c2[nH]1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20140121208A1;1668;1520308\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]2[nH:7][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][c:14]2[cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[nH:7][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][c:14]2[cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20]1\"}",
"molecule": {
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"inchikey": "CAMMTUHPGSXTMO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc([N+](=O)[O-])cc2cc(C(C)(C)C)[nH]c12"
},
"children": [
{
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"parentId": "cmisc00kh03jc19ddfpzt1mf6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121208A1;1667;1520307\",\"rsmi\":\"CC[OH:17].N#[C:15][c:14]1[cH:13][c:9]([N+:10](=[O:11])[O-:12])[cH:8][c:7]2[cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[nH:19][c:18]21.[OH2:16]>[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]2[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([C:15](=[O:16])[OH:17])[c:18]2[nH:19]1\"}",
"molecule": {
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"smiles": "CC(C)(C)c1cc2cc([N+](=O)[O-])cc(C(=O)O)c2[nH]1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121208A1;1664;1520305\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([C:15]#[N:16])[c:17]1[NH2:18]>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]2[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([C:15]#[N:16])[c:17]2[nH:18]1\"}",
"molecule": {
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"inchikey": "BSJQIBDHKIHBHB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc2cc([N+](=O)[O-])cc(C#N)c2[nH]1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121208A1;1663;1520304\",\"rsmi\":\"Br[c:7]1[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([C:15]#[N:16])[c:17]1[NH2:18].[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([C:15]#[N:16])[c:17]1[NH2:18]\"}",
"molecule": {
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"inchikey": "FEAVPYVVBNVCCU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C#Cc1cc([N+](=O)[O-])cc(C#N)c1N"
},
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"smiles": "C#CC(C)(C)C"
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{
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"smiles": "N#Cc1cc([N+](=O)[O-])cc(Br)c1N"
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{
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"smiles": "CCO"
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{
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{
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]
}
}