Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCOCC3)cn2)cc1
InChiKey
IABXVJILZYNSTM-GOSISDBHSA-N
Route Content Hash
673cfd1427cc61c72d1490c656b81eaa741743bbd7f0b77de86bc225d1bae868
Route Signature
5fe819ee2dc346cdeb0f3dec58f198cf203d3b47ca68630415ddf9b1d5016770
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwtr00kfzfddvw93k6c9",
"signature": "5fe819ee2dc346cdeb0f3dec58f198cf203d3b47ca68630415ddf9b1d5016770",
"contentHash": "673cfd1427cc61c72d1490c656b81eaa741743bbd7f0b77de86bc225d1bae868",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0fsf00m2boddj5zi3zhk",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02556",
"moleculeId": "bvld0dj7w3bj0qhekuc9xj4j",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "bvld0dj7w3bj0qhekuc9xj4j",
"inchikey": "IABXVJILZYNSTM-GOSISDBHSA-N",
"smiles": "C[C@@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCOCC3)cn2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwtr00kgzfdd1eopmdk6",
"routeId": "cmisbzwtr00kfzfddvw93k6c9",
"moleculeId": "bvld0dj7w3bj0qhekuc9xj4j",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100267687A1;0321;959591\",\"rsmi\":\"I[c:14]1[cH:13][cH:12][c:11]([O:10][CH2:9][CH2:8][CH2:7][N:6]2[C@H:2]([CH3:1])[CH2:3][CH2:4][CH2:5]2)[cH:29][cH:28]1.[nH:15]1[cH:16][c:17]([C:18](=[O:19])[N:20]2[CH2:21][CH2:22][O:23][CH2:24][CH2:25]2)[cH:26][n:27]1>CN(C)C=O.CN[C@@H]1CCCC[C@H]1NC.I[Cu]I.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][C@@H:2]1[CH2:3][CH2:4][CH2:5][N:6]1[CH2:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14](-[n:15]2[cH:16][c:17]([C:18](=[O:19])[N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:26][n:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "bvld0dj7w3bj0qhekuc9xj4j",
"inchikey": "IABXVJILZYNSTM-GOSISDBHSA-N",
"smiles": "C[C@@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCOCC3)cn2)cc1"
},
"children": [
{
"id": "cmisbzwtr00khzfdd81qc6usl",
"routeId": "cmisbzwtr00kfzfddvw93k6c9",
"moleculeId": "fnkdollfudmd7cx3xq16daec",
"parentId": "cmisbzwtr00kgzfdd1eopmdk6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100267687A1;0291;959585\",\"rsmi\":\"Cl[CH2:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([I:15])[cH:16][cH:17]1.[CH3:1][C@@H:2]1[CH2:3][CH2:4][CH2:5][NH:6]1>CC#N.O.O=C(O)O.I.[K+].[K+].[Na+]>[CH3:1][C@@H:2]1[CH2:3][CH2:4][CH2:5][N:6]1[CH2:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([I:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "fnkdollfudmd7cx3xq16daec",
"inchikey": "UTRJNWWLPXDHJU-GFCCVEGCSA-N",
"smiles": "C[C@@H]1CCCN1CCCOc1ccc(I)cc1"
},
"children": [
{
"id": "cmisbzwts00kjzfdd32t6c3r7",
"routeId": "cmisbzwtr00kfzfddvw93k6c9",
"moleculeId": "bibndrt3npyb5fw9j1rqfk8z",
"parentId": "cmisbzwtr00khzfdd81qc6usl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bibndrt3npyb5fw9j1rqfk8z",
"inchikey": "RGHPCLZJAFCTIK-RXMQYKEDSA-N",
"smiles": "C[C@@H]1CCCN1"
},
"children": []
},
{
"id": "cmisbzwts00kkzfddwz3k9a1d",
"routeId": "cmisbzwtr00kfzfddvw93k6c9",
"moleculeId": "ipicg91fno18dlj4oy99lxz7",
"parentId": "cmisbzwtr00khzfdd81qc6usl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100267687A1;0289;959584\",\"rsmi\":\"Br[CH2:4][CH2:3][CH2:2][Cl:1].[OH:5][c:6]1[cH:7][cH:8][c:9]([I:10])[cH:11][cH:12]1>CCC(C)=O.O.O=C(O)O.[K+].[K+]>[Cl:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([I:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "ipicg91fno18dlj4oy99lxz7",
"inchikey": "WWMSKBGEBHMHEP-UHFFFAOYSA-N",
"smiles": "ClCCCOc1ccc(I)cc1"
},
"children": [
{
"id": "cmisbzwts00knzfddcgn8o90h",
"routeId": "cmisbzwtr00kfzfddvw93k6c9",
"moleculeId": "wipmi8v2tqkl5hy3sshe5vyd",
"parentId": "cmisbzwts00kkzfddwz3k9a1d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wipmi8v2tqkl5hy3sshe5vyd",
"inchikey": "MFESCIUQSIBMSM-UHFFFAOYSA-N",
"smiles": "ClCCCBr"
},
"children": []
},
{
"id": "cmisbzwts00kozfddf32ralnt",
"routeId": "cmisbzwtr00kfzfddvw93k6c9",
"moleculeId": "bj9two3wucyv7l9br7rxdrye",
"parentId": "cmisbzwts00kkzfddwz3k9a1d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bj9two3wucyv7l9br7rxdrye",
"inchikey": "VSMDINRNYYEDRN-UHFFFAOYSA-N",
"smiles": "Oc1ccc(I)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwts00kizfddq8vxw1gj",
"routeId": "cmisbzwtr00kfzfddvw93k6c9",
"moleculeId": "ebnzx3vrgscs4v0ctz6z7cq7",
"parentId": "cmisbzwtr00kgzfdd1eopmdk6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100267687A1;0319;959590\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][nH:5][n:6][cH:7]1.[NH:8]1[CH2:9][CH2:10][O:11][CH2:12][CH2:13]1>CCN=C=NCCCN(C)C.Cl.ClC(Cl)Cl.O.On1nnc2ccccc21>[O:1]=[C:2]([c:3]1[cH:4][nH:5][n:6][cH:7]1)[N:8]1[CH2:9][CH2:10][O:11][CH2:12][CH2:13]1\"}",
"molecule": {
"id": "ebnzx3vrgscs4v0ctz6z7cq7",
"inchikey": "BSUUYSUZYIKWRR-UHFFFAOYSA-N",
"smiles": "O=C(c1cn[nH]c1)N1CCOCC1"
},
"children": [
{
"id": "cmisbzwts00klzfddatdvj65t",
"routeId": "cmisbzwtr00kfzfddvw93k6c9",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisbzwts00kizfddq8vxw1gj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisbzwts00kmzfdd160rxsp9",
"routeId": "cmisbzwtr00kfzfddvw93k6c9",
"moleculeId": "c624w7iw25k7nhfkg47dnoew",
"parentId": "cmisbzwts00kizfddq8vxw1gj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c624w7iw25k7nhfkg47dnoew",
"inchikey": "IMBBXSASDSZJSX-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cn[nH]c1"
},
"children": []
}
]
}
]
}
}