Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CCOc1cccc(Oc2ccc(CN(Cc3ccc(F)cc3F)c3cccc([N+](=O)[O-])c3C=C)cc2)c1
InChiKey
PVUFRXGDKAAOBH-UHFFFAOYSA-N
Route Content Hash
eca5f8ee37ab605fbbe2eb1aaf7caa654ef1ee125ed2213210bc52a4c1ffdccf
Route Signature
fdddeac468ac34eadd30f3610e6251f1c03b1ad27c93b8ab8e3630991cb6d6cf
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": "cmisc08b002x25iddmknloggu",
"signature": "fdddeac468ac34eadd30f3610e6251f1c03b1ad27c93b8ab8e3630991cb6d6cf",
"contentHash": "eca5f8ee37ab605fbbe2eb1aaf7caa654ef1ee125ed2213210bc52a4c1ffdccf",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08az02x15iddor0k1yp4",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00220",
"moleculeId": "j8h2nddntxyrt4o095il10mk",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "j8h2nddntxyrt4o095il10mk",
"inchikey": "PVUFRXGDKAAOBH-UHFFFAOYSA-N",
"smiles": "C=CCOc1cccc(Oc2ccc(CN(Cc3ccc(F)cc3F)c3cccc([N+](=O)[O-])c3C=C)cc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08b002x35idduru6n8m2",
"routeId": "cmisc08b002x25iddmknloggu",
"moleculeId": "j8h2nddntxyrt4o095il10mk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020156311A1;0850;43712\",\"rsmi\":\"Br[CH2:17][c:18]1[c:19]([F:20])[cH:21][c:22]([F:23])[cH:24][cH:25]1.[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([O:10][c:11]2[cH:12][cH:13][c:14]([CH2:15][NH:16][c:26]3[c:27]([CH:28]=[CH2:29])[c:30]([N+:31](=[O:32])[O-:33])[cH:34][cH:35][cH:36]3)[cH:37][cH:38]2)[cH:39]1>>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([O:10][c:11]2[cH:12][cH:13][c:14]([CH2:15][N:16]([CH2:17][c:18]3[c:19]([F:20])[cH:21][c:22]([F:23])[cH:24][cH:25]3)[c:26]3[c:27]([CH:28]=[CH2:29])[c:30]([N+:31](=[O:32])[O-:33])[cH:34][cH:35][cH:36]3)[cH:37][cH:38]2)[cH:39]1\"}",
"molecule": {
"id": "j8h2nddntxyrt4o095il10mk",
"inchikey": "PVUFRXGDKAAOBH-UHFFFAOYSA-N",
"smiles": "C=CCOc1cccc(Oc2ccc(CN(Cc3ccc(F)cc3F)c3cccc([N+](=O)[O-])c3C=C)cc2)c1"
},
"children": [
{
"id": "cmisc08b102x45idd87zophbl",
"routeId": "cmisc08b002x25iddmknloggu",
"moleculeId": "mq88h2dvf8eunctgwpohlfxo",
"parentId": "cmisc08b002x35idduru6n8m2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020156311A1;0849;43711\",\"rsmi\":\"O=[CH:15][c:14]1[cH:13][cH:12][c:11]([O:10][c:9]2[cH:8][cH:7][cH:6][c:5]([O:4][CH2:3][CH:2]=[CH2:1])[cH:30]2)[cH:29][cH:28]1.[NH2:16][c:17]1[c:18]([CH:19]=[CH2:20])[c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]1>>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([O:10][c:11]2[cH:12][cH:13][c:14]([CH2:15][NH:16][c:17]3[c:18]([CH:19]=[CH2:20])[c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]3)[cH:28][cH:29]2)[cH:30]1\"}",
"molecule": {
"id": "mq88h2dvf8eunctgwpohlfxo",
"inchikey": "LQKNNZZJKLGCDA-UHFFFAOYSA-N",
"smiles": "C=CCOc1cccc(Oc2ccc(CNc3cccc([N+](=O)[O-])c3C=C)cc2)c1"
},
"children": [
{
"id": "cmisc08b102x65iddcnffo466",
"routeId": "cmisc08b002x25iddmknloggu",
"moleculeId": "m7uzhcn07zocconliylh3ir8",
"parentId": "cmisc08b102x45idd87zophbl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020156311A1;0763;43679\",\"rsmi\":\"F[c:11]1[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]1.[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([OH:10])[cH:19]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([O:10][c:11]2[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]2)[cH:19]1\"}",
"molecule": {
"id": "m7uzhcn07zocconliylh3ir8",
"inchikey": "NTOVKNFPWOGLAY-UHFFFAOYSA-N",
"smiles": "C=CCOc1cccc(Oc2ccc(C=O)cc2)c1"
},
"children": [
{
"id": "cmisc08b102x85idd35s1fk48",
"routeId": "cmisc08b002x25iddmknloggu",
"moleculeId": "xphekwqp6datuijpxieszypy",
"parentId": "cmisc08b102x65iddcnffo466",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020156311A1;0762;43678\",\"rsmi\":\"CC(=O)[O:10][c:9]1[cH:8][cH:7][cH:6][c:5]([O:4][CH2:3][CH:2]=[CH2:1])[cH:11]1>C1CCOC1.CO.[Na+].O>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([OH:10])[cH:11]1\"}",
"molecule": {
"id": "xphekwqp6datuijpxieszypy",
"inchikey": "FFNZRKNDZQVLMX-UHFFFAOYSA-N",
"smiles": "C=CCOc1cccc(O)c1"
},
"children": [
{
"id": "cmisc08b102xb5iddx4h50lfk",
"routeId": "cmisc08b002x25iddmknloggu",
"moleculeId": "aejqvzbhb8vz3ungjg9t61gg",
"parentId": "cmisc08b102x85idd35s1fk48",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020156311A1;0761;43677\",\"rsmi\":\"Br[CH2:3][CH:2]=[CH2:1].[OH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([O:10][C:11]([CH3:12])=[O:13])[cH:14]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([O:10][C:11]([CH3:12])=[O:13])[cH:14]1\"}",
"molecule": {
"id": "aejqvzbhb8vz3ungjg9t61gg",
"inchikey": "NISYTIAMADRRML-UHFFFAOYSA-N",
"smiles": "C=CCOc1cccc(OC(C)=O)c1"
},
"children": [
{
"id": "cmisc08b102xc5iddypqg48pp",
"routeId": "cmisc08b002x25iddmknloggu",
"moleculeId": "y1emwo6v6wm7e6nvjq60zpr3",
"parentId": "cmisc08b102xb5iddx4h50lfk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y1emwo6v6wm7e6nvjq60zpr3",
"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"children": []
},
{
"id": "cmisc08b202xd5iddshryxxjv",
"routeId": "cmisc08b002x25iddmknloggu",
"moleculeId": "k793et4x3yvptc7t14cjoav0",
"parentId": "cmisc08b102xb5iddx4h50lfk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k793et4x3yvptc7t14cjoav0",
"inchikey": "ZZPKZRHERLGEKA-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1cccc(O)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc08b102x95iddl740x02n",
"routeId": "cmisc08b002x25iddmknloggu",
"moleculeId": "b7rbu16pjcee2uiuus58h4ag",
"parentId": "cmisc08b102x65iddcnffo466",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b7rbu16pjcee2uiuus58h4ag",
"inchikey": "UOQXIWFBQSVDPP-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(F)cc1"
},
"children": []
}
]
},
{
"id": "cmisc08b102x75iddri7x8b4r",
"routeId": "cmisc08b002x25iddmknloggu",
"moleculeId": "k3bwrvuiy5m1b1fvo839xykw",
"parentId": "cmisc08b102x45idd87zophbl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020156311A1;0712;43658\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([CH:2]=[CH2:1])[c:9]([N+:10](=[O:11])[O-:12])[cH:8][cH:7][cH:6]1>CCO.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[S-2]>[CH2:1]=[CH:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][cH:8][c:9]1[N+:10](=[O:11])[O-:12]\"}",
"molecule": {
"id": "k3bwrvuiy5m1b1fvo839xykw",
"inchikey": "FCICODCLEBKADV-UHFFFAOYSA-N",
"smiles": "C=Cc1c(N)cccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc08b102xa5iddij170lfp",
"routeId": "cmisc08b002x25iddmknloggu",
"moleculeId": "tmvy9oo6n75woz4440n94zt5",
"parentId": "cmisc08b102x75iddri7x8b4r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tmvy9oo6n75woz4440n94zt5",
"inchikey": "RIVHHQYMGPTLSH-UHFFFAOYSA-N",
"smiles": "C=Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc08b102x55iddikld02jd",
"routeId": "cmisc08b002x25iddmknloggu",
"moleculeId": "xhs0j1ypnwarhg5aizsqdw1z",
"parentId": "cmisc08b002x35idduru6n8m2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xhs0j1ypnwarhg5aizsqdw1z",
"inchikey": "IBLMYGXJKQIGSN-UHFFFAOYSA-N",
"smiles": "Fc1ccc(CBr)c(F)c1"
},
"children": []
}
]
}
}