Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ncnc(Nc2cc(OCc3c(OC)ccc(F)c3F)c(OC)cc2Cl)c1[N+](=O)[O-]
InChiKey
UBNMQWKSJHHWRU-UHFFFAOYSA-N
Route Content Hash
1e352096c87c383e1f0e826ebefafb54456bf5c1098dd639aeb7bf515cb17f2c
Route Signature
512c7c1f772e85a38f957317822109c4a4b8c267aadc3f714ea431d9f162b8fd
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": "cmisc00qg048419dd4tuvr3uv",
"signature": "512c7c1f772e85a38f957317822109c4a4b8c267aadc3f714ea431d9f162b8fd",
"contentHash": "1e352096c87c383e1f0e826ebefafb54456bf5c1098dd639aeb7bf515cb17f2c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0ddb02xpa8ddmsccxoza",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05276",
"moleculeId": "wiqc4t51oyukwl7yr92764c6",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wiqc4t51oyukwl7yr92764c6",
"inchikey": "UBNMQWKSJHHWRU-UHFFFAOYSA-N",
"smiles": "CCOc1ncnc(Nc2cc(OCc3c(OC)ccc(F)c3F)c(OC)cc2Cl)c1[N+](=O)[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00qg048519ddk5a58bd2",
"routeId": "cmisc00qg048419dd4tuvr3uv",
"moleculeId": "wiqc4t51oyukwl7yr92764c6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100112090A1;0315;872016\",\"rsmi\":\"Cl[c:4]1[c:5]([N+:6](=[O:7])[O-:8])[c:9]([NH:10][c:11]2[c:12]([Cl:13])[cH:14][c:15]([O:16][CH3:17])[c:18]([O:19][CH2:20][c:21]3[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][c:28]3[O:29][CH3:30])[cH:31]2)[n:32][cH:33][n:34]1.[CH3:1][CH2:2][OH:3]>CN1CCCC1=O.Cl.[Na+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]([N+:6](=[O:7])[O-:8])[c:9]([NH:10][c:11]2[c:12]([Cl:13])[cH:14][c:15]([O:16][CH3:17])[c:18]([O:19][CH2:20][c:21]3[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][c:28]3[O:29][CH3:30])[cH:31]2)[n:32][cH:33][n:34]1\"}",
"molecule": {
"id": "wiqc4t51oyukwl7yr92764c6",
"inchikey": "UBNMQWKSJHHWRU-UHFFFAOYSA-N",
"smiles": "CCOc1ncnc(Nc2cc(OCc3c(OC)ccc(F)c3F)c(OC)cc2Cl)c1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc00qh048619ddb1nuplhe",
"routeId": "cmisc00qg048419dd4tuvr3uv",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc00qg048519ddk5a58bd2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc00qh048719ddnkymvokp",
"routeId": "cmisc00qg048419dd4tuvr3uv",
"moleculeId": "axcr0y9o75qs8u9usl5qb3yo",
"parentId": "cmisc00qg048519ddk5a58bd2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100112090A1;0315;872015\",\"rsmi\":\"Cl[c:9]1[n:10][cH:11][n:12][c:13]([Cl:14])[c:15]1[N+:16](=[O:17])[O-:18].[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([NH2:8])[cH:19][c:20]1[O:21][CH2:22][c:23]1[c:24]([F:25])[c:26]([F:27])[cH:28][cH:29][c:30]1[O:31][CH3:32]>CC#N.CCN(C(C)C)C(C)C.CCOC(C)=O.O>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([NH:8][c:9]2[n:10][cH:11][n:12][c:13]([Cl:14])[c:15]2[N+:16](=[O:17])[O-:18])[cH:19][c:20]1[O:21][CH2:22][c:23]1[c:24]([F:25])[c:26]([F:27])[cH:28][cH:29][c:30]1[O:31][CH3:32]\"}",
"molecule": {
"id": "axcr0y9o75qs8u9usl5qb3yo",
"inchikey": "RHGXNUQSHKPTEM-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)c(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1OCc1c(OC)ccc(F)c1F"
},
"children": [
{
"id": "cmisc00qh048819ddnr098ez8",
"routeId": "cmisc00qg048419dd4tuvr3uv",
"moleculeId": "z5g6674c1vm0t4iuodg519df",
"parentId": "cmisc00qh048719ddnkymvokp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100112090A1;0175;871941\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[c:5]([Cl:6])[cH:4][c:3]([O:2][CH3:1])[c:10]([O:11][CH2:12][c:13]2[c:14]([F:15])[c:16]([F:17])[cH:18][cH:19][c:20]2[O:21][CH3:22])[cH:9]1>Br[Ni]Br.C1CCOC1.CO.O=C(O)O.B.[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([NH2:8])[cH:9][c:10]1[O:11][CH2:12][c:13]1[c:14]([F:15])[c:16]([F:17])[cH:18][cH:19][c:20]1[O:21][CH3:22]\"}",
"molecule": {
"id": "z5g6674c1vm0t4iuodg519df",
"inchikey": "ZFYIZMQVAVZXKV-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)c(N)cc1OCc1c(OC)ccc(F)c1F"
},
"children": [
{
"id": "cmisc00qh048a19ddgfnwzxy6",
"routeId": "cmisc00qg048419dd4tuvr3uv",
"moleculeId": "lvw1c4jctwwe0d3j8sipmmdk",
"parentId": "cmisc00qh048819ddnr098ez8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100112090A1;0173;871940\",\"rsmi\":\"O=[N+:21]([OH:22])[O-:23].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([F:7])[c:8]([F:9])[c:10]1[CH2:11][O:12][c:13]1[c:14]([O:15][CH3:16])[cH:17][c:18]([Cl:19])[cH:20][cH:24]1>CC(=O)OC(C)=O.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([F:7])[c:8]([F:9])[c:10]1[CH2:11][O:12][c:13]1[c:14]([O:15][CH3:16])[cH:17][c:18]([Cl:19])[c:20]([N+:21](=[O:22])[O-:23])[cH:24]1\"}",
"molecule": {
"id": "lvw1c4jctwwe0d3j8sipmmdk",
"inchikey": "WHGUKAGAHDNEDB-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)c([N+](=O)[O-])cc1OCc1c(OC)ccc(F)c1F"
},
"children": [
{
"id": "cmisc00qi048b19ddkn2uj376",
"routeId": "cmisc00qg048419dd4tuvr3uv",
"moleculeId": "svaolhkdt4nys3pfzhckn456",
"parentId": "cmisc00qh048a19ddgfnwzxy6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100112090A1;0171;871939\",\"rsmi\":\"Cl[CH2:11][c:10]1[c:3]([O:2][CH3:1])[cH:4][cH:5][c:6]([F:7])[c:8]1[F:9].[OH:12][c:13]1[c:14]([O:15][CH3:16])[cH:17][c:18]([Cl:19])[cH:20][cH:21]1>CN(C)C=O.O.O=C(O)O.I.[K+].[K+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([F:7])[c:8]([F:9])[c:10]1[CH2:11][O:12][c:13]1[c:14]([O:15][CH3:16])[cH:17][c:18]([Cl:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "svaolhkdt4nys3pfzhckn456",
"inchikey": "UVVPFLHAEUAZOP-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)ccc1OCc1c(OC)ccc(F)c1F"
},
"children": [
{
"id": "cmisc00qi048d19ddjxmymv2q",
"routeId": "cmisc00qg048419dd4tuvr3uv",
"moleculeId": "klspplooaj2eq4u349au4s5y",
"parentId": "cmisc00qi048b19ddkn2uj376",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "klspplooaj2eq4u349au4s5y",
"inchikey": "FVZQMMMRFNURSH-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)ccc1O"
},
"children": []
},
{
"id": "cmisc00qi048e19ddyp187f9t",
"routeId": "cmisc00qg048419dd4tuvr3uv",
"moleculeId": "xhfj273zws9u9q6yibm3r3mt",
"parentId": "cmisc00qi048b19ddkn2uj376",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100112090A1;0170;871938\",\"rsmi\":\"O=S(Cl)[Cl:12].O[CH2:11][c:10]1[c:3]([O:2][CH3:1])[cH:4][cH:5][c:6]([F:7])[c:8]1[F:9]>Cc1ccccc1.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([F:7])[c:8]([F:9])[c:10]1[CH2:11][Cl:12]\"}",
"molecule": {
"id": "xhfj273zws9u9q6yibm3r3mt",
"inchikey": "BVPIEXVRGAEGBO-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)c(F)c1CCl"
},
"children": [
{
"id": "cmisc00qi048f19ddzfsle138",
"routeId": "cmisc00qg048419dd4tuvr3uv",
"moleculeId": "lyn45w1bqwzaps6dp1lhpkc8",
"parentId": "cmisc00qi048e19ddyp187f9t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lyn45w1bqwzaps6dp1lhpkc8",
"inchikey": "TYTZXKDHCJTELI-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)c(F)c1CO"
},
"children": []
},
{
"id": "cmisc00qi048g19ddgaw9fvbn",
"routeId": "cmisc00qg048419dd4tuvr3uv",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc00qi048e19ddyp187f9t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00qi048c19ddhgf4kj0i",
"routeId": "cmisc00qg048419dd4tuvr3uv",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc00qh048a19ddgfnwzxy6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00qh048919ddgi5kbde7",
"routeId": "cmisc00qg048419dd4tuvr3uv",
"moleculeId": "zu8o8hjjkz4cv4rqdrn5mzyr",
"parentId": "cmisc00qh048719ddnkymvokp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zu8o8hjjkz4cv4rqdrn5mzyr",
"inchikey": "HCTISZQLTGAYOX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(Cl)ncnc1Cl"
},
"children": []
}
]
}
]
}
}