Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Br)c2c(c1)nn1c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c21
InChiKey
QXKOTDLRBRNYCJ-UHFFFAOYSA-N
Route Content Hash
8cd52b253b8352792889c02626aa8faf88f12979be400a7c9014ed9b4fef30a9
Route Signature
ad8d22ad53dc095ba9080b31bd0232f73265b10aaf44e8d840e86275e54564cf
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwxz0109zfddnj4jsukm",
"signature": "ad8d22ad53dc095ba9080b31bd0232f73265b10aaf44e8d840e86275e54564cf",
"contentHash": "8cd52b253b8352792889c02626aa8faf88f12979be400a7c9014ed9b4fef30a9",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwxz0108zfdd7drckrmk",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01083",
"moleculeId": "hpppzcycpy0rkt9uc8ybspnr",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "hpppzcycpy0rkt9uc8ybspnr",
"inchikey": "QXKOTDLRBRNYCJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)c2c(c1)nn1c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwy0010azfdd7uzuo8ss",
"routeId": "cmisbzwxz0109zfddnj4jsukm",
"moleculeId": "hpppzcycpy0rkt9uc8ybspnr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150126449A1;0801;1685446\",\"rsmi\":\"CC1(C)OC(=O)[CH:21]([C:7](=O)[CH:8]2[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19][CH2:20]2)[C:22](=[O:23])O1.[CH3:1][c:2]1[cH:3][c:4]2[nH:5][n:6][c:25]([NH2:24])[c:26]2[c:27]([Br:28])[cH:29]1>CC#N.O=P(O)(O)O.[K+].[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4]2[n:5][n:6]3[c:7]([CH:8]4[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19][CH2:20]4)[cH:21][c:22](=[O:23])[nH:24][c:25]3[c:26]2[c:27]([Br:28])[cH:29]1\"}",
"molecule": {
"id": "hpppzcycpy0rkt9uc8ybspnr",
"inchikey": "QXKOTDLRBRNYCJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)c2c(c1)nn1c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c21"
},
"children": [
{
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"moleculeId": "r5csoi6mn5vd6c11ua5i790u",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150126449A1;0338;1685305\",\"rsmi\":\"O[C:12]([CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:25][CH2:24]1)=[O:13].[CH2:14]1[C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[O:21][C:22]1=[O:23]>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([C:12](=[O:13])[CH:14]2[C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[O:21][C:22]2=[O:23])[CH2:24][CH2:25]1\"}",
"molecule": {
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"inchikey": "FLLXQDIQYCBDHG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)C2C(=O)OC(C)(C)OC2=O)CC1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1"
},
"children": []
},
{
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"molecule": {
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"smiles": "CC1(C)OC(=O)CC(=O)O1"
},
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}
]
},
{
"id": "cmisbzwy0010czfdd28s5amdr",
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"parentId": "cmisbzwy0010azfdd7uzuo8ss",
"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20150126449A1;0798;1685445\",\"rsmi\":\"F[c:7]1[c:6]([C:11]#[N:12])[c:4]([Br:5])[cH:3][c:2]([CH3:1])[cH:8]1.[NH2:9][NH2:10]>CCO.O>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[c:6]2[c:7]([cH:8]1)[nH:9][n:10][c:11]2[NH2:12]\"}",
"molecule": {
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"inchikey": "OECVNPHOPGPKCE-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)c2c(N)n[nH]c2c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150126449A1;0795;1685444\",\"rsmi\":\"O=[CH:7][c:6]1[c:4]([Br:5])[cH:3][c:2]([CH3:1])[cH:11][c:9]1[F:10].[NH3:8]>CC(=O)O[IH2](OC(C)=O)c1ccccc1.CC(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.O.[Na+]>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[c:6]([C:7]#[N:8])[c:9]([F:10])[cH:11]1\"}",
"molecule": {
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"inchikey": "PJOQEUIUVFQKKD-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)c(C#N)c(Br)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150126449A1;0792;1685443\",\"rsmi\":\"CN(C)[CH:7]=[O:8].[CH3:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:9]([F:10])[cH:11]1>C1CCOC1.CC(=O)O.CC(C)NC(C)C.O.[Li+]>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[c:6]([CH:7]=[O:8])[c:9]([F:10])[cH:11]1\"}",
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"smiles": "CN(C)C=O"
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{
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{
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"smiles": "N"
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{
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]
}
]
}
}