Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1nc2cc(-c3cc(F)cc(Cl)c3)ccc2[nH]1)c1cn2c(N3CC[C@@H](O)C3)cccc2n1
InChiKey
IMHCGZCRGOYDRZ-GOSISDBHSA-N
Route Content Hash
0c25f5101639068b0b7f8d03246a999e52ec5fd3131d4bacbbc94f9ba7eacbf4
Route Signature
9968a415a688acbcfe695bbbfe575e1abdb9f1b434886505bd586a89866007d2
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0abl01ky7qddcncn4aa5",
"signature": "9968a415a688acbcfe695bbbfe575e1abdb9f1b434886505bd586a89866007d2",
"contentHash": "0c25f5101639068b0b7f8d03246a999e52ec5fd3131d4bacbbc94f9ba7eacbf4",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0abk01kx7qddj58iphuz",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02524",
"moleculeId": "nfqntz3i1myvu0kwpce8xti9",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nfqntz3i1myvu0kwpce8xti9",
"inchikey": "IMHCGZCRGOYDRZ-GOSISDBHSA-N",
"smiles": "O=C(Nc1nc2cc(-c3cc(F)cc(Cl)c3)ccc2[nH]1)c1cn2c(N3CC[C@@H](O)C3)cccc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0abl01kz7qdds9lpt5rt",
"routeId": "cmisc0abl01ky7qddcncn4aa5",
"moleculeId": "nfqntz3i1myvu0kwpce8xti9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120101093A1;0381;1204680\",\"rsmi\":\"Cl[c:24]1[n:23]2[cH:22][c:21]([C:2](=[O:1])[NH:3][c:4]3[n:5][c:6]4[c:7]([cH:8][cH:9][c:10](-[c:11]5[cH:12][c:13]([Cl:14])[cH:15][c:16]([F:17])[cH:18]5)[cH:19]4)[nH:20]3)[n:35][c:34]2[cH:33][cH:32][cH:31]1.[NH:25]1[CH2:26][CH2:27][C@@H:28]([OH:29])[CH2:30]1>CN1CCCC1=O>[O:1]=[C:2]([NH:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][c:10](-[c:11]3[cH:12][c:13]([Cl:14])[cH:15][c:16]([F:17])[cH:18]3)[cH:19]2)[nH:20]1)[c:21]1[cH:22][n:23]2[c:24]([N:25]3[CH2:26][CH2:27][C@@H:28]([OH:29])[CH2:30]3)[cH:31][cH:32][cH:33][c:34]2[n:35]1\"}",
"molecule": {
"id": "nfqntz3i1myvu0kwpce8xti9",
"inchikey": "IMHCGZCRGOYDRZ-GOSISDBHSA-N",
"smiles": "O=C(Nc1nc2cc(-c3cc(F)cc(Cl)c3)ccc2[nH]1)c1cn2c(N3CC[C@@H](O)C3)cccc2n1"
},
"children": [
{
"id": "cmisc0abl01l07qddc5lw43sl",
"routeId": "cmisc0abl01ky7qddcncn4aa5",
"moleculeId": "uiw0xsumb651fwa3m4gbbess",
"parentId": "cmisc0abl01kz7qdds9lpt5rt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120101093A1;0380;1204679\",\"rsmi\":\"O[C:2](=[O:1])[c:21]1[cH:22][n:23]2[c:24]([Cl:25])[cH:26][cH:27][cH:28][c:29]2[n:30]1.[NH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][c:10](-[c:11]3[cH:12][c:13]([Cl:14])[cH:15][c:16]([F:17])[cH:18]3)[cH:19]2)[nH:20]1>Br.Br.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.O>[O:1]=[C:2]([NH:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][c:10](-[c:11]3[cH:12][c:13]([Cl:14])[cH:15][c:16]([F:17])[cH:18]3)[cH:19]2)[nH:20]1)[c:21]1[cH:22][n:23]2[c:24]([Cl:25])[cH:26][cH:27][cH:28][c:29]2[n:30]1\"}",
"molecule": {
"id": "uiw0xsumb651fwa3m4gbbess",
"inchikey": "FUVSFCHIFXIHCF-UHFFFAOYSA-N",
"smiles": "O=C(Nc1nc2cc(-c3cc(F)cc(Cl)c3)ccc2[nH]1)c1cn2c(Cl)cccc2n1"
},
"children": [
{
"id": "cmisc0abm01l27qddu01p6ovf",
"routeId": "cmisc0abl01ky7qddcncn4aa5",
"moleculeId": "w1alavmub9tde872wdd7rfnx",
"parentId": "cmisc0abl01l07qddc5lw43sl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w1alavmub9tde872wdd7rfnx",
"inchikey": "QGTNJLXYHUDKHG-UHFFFAOYSA-N",
"smiles": "Nc1nc2cc(-c3cc(F)cc(Cl)c3)ccc2[nH]1"
},
"children": []
},
{
"id": "cmisc0abm01l37qddsu7pmyn5",
"routeId": "cmisc0abl01ky7qddcncn4aa5",
"moleculeId": "gbneuzt7zh7pyzn6wd9un15p",
"parentId": "cmisc0abl01l07qddc5lw43sl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120101093A1;0379;1204678\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][n:6]2[c:7]([Cl:8])[cH:9][cH:10][cH:11][c:12]2[n:13]1>C1COCCO1.Cl>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][n:6]2[c:7]([Cl:8])[cH:9][cH:10][cH:11][c:12]2[n:13]1\"}",
"molecule": {
"id": "gbneuzt7zh7pyzn6wd9un15p",
"inchikey": "TVUHAHMCORHJBN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cn2c(Cl)cccc2n1"
},
"children": [
{
"id": "cmisc0abm01l47qddxmxvyg3g",
"routeId": "cmisc0abl01ky7qddcncn4aa5",
"moleculeId": "hol5fvxrxo7z2imeoyuqbz4t",
"parentId": "cmisc0abm01l37qddsu7pmyn5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120101093A1;0363;1204665\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:7]Br.[n:8]1[c:9]([Cl:10])[cH:11][cH:12][cH:13][c:14]1[NH2:15]>CCO.CCOC(C)=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([Cl:10])[cH:11][cH:12][cH:13][c:14]2[n:15]1\"}",
"molecule": {
"id": "hol5fvxrxo7z2imeoyuqbz4t",
"inchikey": "UDQYTPCGXBXZCE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2c(Cl)cccc2n1"
},
"children": [
{
"id": "cmisc0abm01l57qddu6tz2jha",
"routeId": "cmisc0abl01ky7qddcncn4aa5",
"moleculeId": "ekl0j2ga76udp3ktn3n5e4zb",
"parentId": "cmisc0abm01l47qddxmxvyg3g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ekl0j2ga76udp3ktn3n5e4zb",
"inchikey": "VICYTAYPKBLQFB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)CBr"
},
"children": []
},
{
"id": "cmisc0abm01l67qdd5f64imuh",
"routeId": "cmisc0abl01ky7qddcncn4aa5",
"moleculeId": "w9wmfxq4rj541spmv3esdxqd",
"parentId": "cmisc0abm01l47qddxmxvyg3g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w9wmfxq4rj541spmv3esdxqd",
"inchikey": "OBYJTLDIQBWBHM-UHFFFAOYSA-N",
"smiles": "Nc1cccc(Cl)n1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0abl01l17qddewzxt0uc",
"routeId": "cmisc0abl01ky7qddcncn4aa5",
"moleculeId": "jtm48347um5412i8ir1v04j3",
"parentId": "cmisc0abl01kz7qdds9lpt5rt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jtm48347um5412i8ir1v04j3",
"inchikey": "JHHZLHWJQPUNKB-SCSAIBSYSA-N",
"smiles": "O[C@@H]1CCNC1"
},
"children": []
}
]
}
}