Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(-c4ccccc4)cc3)c21
InChiKey
WGYUKHHGAIEVLS-UHFFFAOYSA-N
Route Content Hash
c19006f3d703723637d81f19fabcccbc89855f304894d817b5f5eb8d56fdd9ad
Route Signature
f2d0a479a9b34151f68f13499165bb5b1553b1562fb566dd135c2c2548d980fb
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc087f02iu5idduj7eju6y",
"signature": "f2d0a479a9b34151f68f13499165bb5b1553b1562fb566dd135c2c2548d980fb",
"contentHash": "c19006f3d703723637d81f19fabcccbc89855f304894d817b5f5eb8d56fdd9ad",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc087f02it5iddwtd3jn57",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00969",
"moleculeId": "frejwotadzr6sfpvubsjjonk",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "frejwotadzr6sfpvubsjjonk",
"inchikey": "WGYUKHHGAIEVLS-UHFFFAOYSA-N",
"smiles": "Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(-c4ccccc4)cc3)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc087g02iv5iddslfd9nio",
"routeId": "cmisc087f02iu5idduj7eju6y",
"moleculeId": "frejwotadzr6sfpvubsjjonk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150299189A1;1835;1774906\",\"rsmi\":\"C[O:13][C:11]([c:10]1[c:9]([NH:8][c:7]2[cH:6][c:5]3[cH:4][cH:3][n:2]([CH3:1])[c:35]3[c:22](-[c:23]3[cH:24][cH:25][c:26](-[c:27]4[cH:28][cH:29][cH:30][cH:31][cH:32]4)[cH:33][cH:34]3)[cH:21]2)[n:20][cH:19][c:15]([CH:16]2[CH2:17][CH2:18]2)[cH:14]1)=[O:12]>C1CCOC1.CO.[Na+].O>[CH3:1][n:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]([NH:8][c:9]3[c:10]([C:11](=[O:12])[OH:13])[cH:14][c:15]([CH:16]4[CH2:17][CH2:18]4)[cH:19][n:20]3)[cH:21][c:22](-[c:23]3[cH:24][cH:25][c:26](-[c:27]4[cH:28][cH:29][cH:30][cH:31][cH:32]4)[cH:33][cH:34]3)[c:35]12\"}",
"molecule": {
"id": "frejwotadzr6sfpvubsjjonk",
"inchikey": "WGYUKHHGAIEVLS-UHFFFAOYSA-N",
"smiles": "Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(-c4ccccc4)cc3)c21"
},
"children": [
{
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"moleculeId": "oc7vo57qsuk820m4xwpzw6tw",
"parentId": "cmisc087g02iv5iddslfd9nio",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150299189A1;1832;1774905\",\"rsmi\":\"Cl[c:6]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:36][c:32]([CH:33]2[CH2:34][CH2:35]2)[cH:31][n:30]1.[NH2:7][c:8]1[cH:9][c:10](-[c:11]2[cH:12][cH:13][c:14](-[c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][cH:22]2)[c:23]2[c:24]([cH:25]1)[cH:26][cH:27][n:28]2[CH3:29]>Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][c:8]2[cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14](-[c:15]4[cH:16][cH:17][cH:18][cH:19][cH:20]4)[cH:21][cH:22]3)[c:23]3[c:24]([cH:25]2)[cH:26][cH:27][n:28]3[CH3:29])[n:30][cH:31][c:32]([CH:33]2[CH2:34][CH2:35]2)[cH:36]1\"}",
"molecule": {
"id": "oc7vo57qsuk820m4xwpzw6tw",
"inchikey": "BHZABJRVEDSAQJ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(C2CC2)cnc1Nc1cc(-c2ccc(-c3ccccc3)cc2)c2c(ccn2C)c1"
},
"children": [
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"metadata": "{\"ID\":\"US20150299189A1;0546;1774665\",\"rsmi\":\"Br[c:10]1[cH:9][n:8][c:6]([Cl:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:14]1.OB(O)[CH:11]1[CH2:12][CH2:13]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(=O)O.CC(=O)O.CCOC(C)=O.Cc1ccccc1.O.O.O=P(O)(O)O.[K+].[K+].[K+].[Pd+2]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([Cl:7])[n:8][cH:9][c:10]([CH:11]2[CH2:12][CH2:13]2)[cH:14]1\"}",
"molecule": {
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"inchikey": "LYQIYWXYYOFZHD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(C2CC2)cnc1Cl"
},
"children": [
{
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"parentId": "cmisc087g02ix5iddvoc8z36h",
"isLeaf": true,
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"molecule": {
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"smiles": "COC(=O)c1cc(Br)cnc1Cl"
},
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},
{
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"moleculeId": "prxy1iya6ey7gnuprlbh4f77",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "WLVKDFJTYKELLQ-UHFFFAOYSA-N",
"smiles": "OB(O)C1CC1"
},
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}
]
},
{
"id": "cmisc087h02iy5iddf4snl6wb",
"routeId": "cmisc087f02iu5idduj7eju6y",
"moleculeId": "rzqrhtvrscadmr70oy9lgv6t",
"parentId": "cmisc087g02iw5iddgt3fd7uc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150299189A1;0696;1774706\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[cH:6][c:5]2[cH:4][cH:3][n:2]([CH3:1])[c:23]2[c:10](-[c:11]2[cH:12][cH:13][c:14](-[c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][cH:22]2)[cH:9]1>CCO.O.Cl.[Fe].N>[CH3:1][n:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]([NH2:8])[cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14](-[c:15]4[cH:16][cH:17][cH:18][cH:19][cH:20]4)[cH:21][cH:22]3)[c:23]12\"}",
"molecule": {
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"inchikey": "ZGRJBLVRXHUCHF-UHFFFAOYSA-N",
"smiles": "Cn1ccc2cc(N)cc(-c3ccc(-c4ccccc4)cc3)c21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150299189A1;0693;1774705\",\"rsmi\":\"I[CH3:1].[nH:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12](-[c:13]3[cH:14][cH:15][c:16](-[c:17]4[cH:18][cH:19][cH:20][cH:21][cH:22]4)[cH:23][cH:24]3)[c:25]12>CCOC(C)=O.CN(C)C=O.O.[HH].[Na+]>[CH3:1][n:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12](-[c:13]3[cH:14][cH:15][c:16](-[c:17]4[cH:18][cH:19][cH:20][cH:21][cH:22]4)[cH:23][cH:24]3)[c:25]12\"}",
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},
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{
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"molecule": {
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{
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{
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}
]
}
}