Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)n1nc(-c2ccc(O)cc2)c2cccc(Cl)c21
InChiKey
OFSHTCBMLSENJH-UHFFFAOYSA-N
Route Content Hash
7beb9a5302b616be65865aeb8584a9925238cf64e5049bc5853da3fb546b9536
Route Signature
7634b253e00bf2720f711a82c4b26b9a5fa9ceda2c80952743157eb2635e080a
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00fu030819ddlja4pbmt",
"signature": "7634b253e00bf2720f711a82c4b26b9a5fa9ceda2c80952743157eb2635e080a",
"contentHash": "7beb9a5302b616be65865aeb8584a9925238cf64e5049bc5853da3fb546b9536",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00fu030719dd9lqcl2bz",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00612",
"moleculeId": "fjtam3o23f5jo3d48n6wbtie",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fjtam3o23f5jo3d48n6wbtie",
"inchikey": "OFSHTCBMLSENJH-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(-c2ccc(O)cc2)c2cccc(Cl)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00fv030919dd38ra1qnb",
"routeId": "cmisc00fu030819ddlja4pbmt",
"moleculeId": "fjtam3o23f5jo3d48n6wbtie",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040167127A1;0478;182860\",\"rsmi\":\"C[O:11][c:10]1[cH:9][cH:8][c:7](-[c:6]2[n:5][n:4]([CH:2]([CH3:1])[CH3:3])[c:20]3[c:14]2[cH:15][cH:16][cH:17][c:18]3[Cl:19])[cH:13][cH:12]1>BrB(Br)Br.C1=CCCCC1>[CH3:1][CH:2]([CH3:3])[n:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]2)[c:14]2[cH:15][cH:16][cH:17][c:18]([Cl:19])[c:20]12\"}",
"molecule": {
"id": "fjtam3o23f5jo3d48n6wbtie",
"inchikey": "OFSHTCBMLSENJH-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(-c2ccc(O)cc2)c2cccc(Cl)c21"
},
"children": [
{
"id": "cmisc00fv030a19dd0sl2txpg",
"routeId": "cmisc00fu030819ddlja4pbmt",
"moleculeId": "b0yb43vafabuflea341xslzr",
"parentId": "cmisc00fv030919dd38ra1qnb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040167127A1;0474;182859\",\"rsmi\":\"I[CH:10]([CH3:11])[CH3:12].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][nH:9][c:13]3[c:14]([Cl:15])[cH:16][cH:17][cH:18][c:19]23)[cH:20][cH:21]1>[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][n:9]([CH:10]([CH3:11])[CH3:12])[c:13]3[c:14]([Cl:15])[cH:16][cH:17][cH:18][c:19]23)[cH:20][cH:21]1\"}",
"molecule": {
"id": "b0yb43vafabuflea341xslzr",
"inchikey": "XTSQDGCZIZGQMN-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2nn(C(C)C)c3c(Cl)cccc23)cc1"
},
"children": [
{
"id": "cmisc00fv030b19ddpeh7r0yb",
"routeId": "cmisc00fu030819ddlja4pbmt",
"moleculeId": "xcws61u1ty1es8n3ubax7i1u",
"parentId": "cmisc00fv030a19dd0sl2txpg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcws61u1ty1es8n3ubax7i1u",
"inchikey": "FMKOJHQHASLBPH-UHFFFAOYSA-N",
"smiles": "CC(C)I"
},
"children": []
},
{
"id": "cmisc00fv030c19ddd4dew1sk",
"routeId": "cmisc00fu030819ddlja4pbmt",
"moleculeId": "h8rmwrqru6c2zjw37rcvlrnl",
"parentId": "cmisc00fv030a19dd0sl2txpg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040167127A1;0362;182832\",\"rsmi\":\"O=[C:7]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]1)[c:16]1[c:10](F)[c:11]([Cl:12])[cH:13][cH:14][cH:15]1.[NH2:8][NH2:9]>CN(C)c1ccncc1.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][nH:9][c:10]3[c:11]([Cl:12])[cH:13][cH:14][cH:15][c:16]23)[cH:17][cH:18]1\"}",
"molecule": {
"id": "h8rmwrqru6c2zjw37rcvlrnl",
"inchikey": "WUFGQQQWAWVVMW-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2n[nH]c3c(Cl)cccc23)cc1"
},
"children": [
{
"id": "cmisc00fv030d19ddwo3exr1y",
"routeId": "cmisc00fu030819ddlja4pbmt",
"moleculeId": "ivzk0shct5xbpxok3tu8z2f8",
"parentId": "cmisc00fv030c19ddd4dew1sk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040167127A1;0140;182786\",\"rsmi\":\"Br[Mg][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]1.CON(C)[C:7](=[O:8])[c:9]1[c:10]([F:11])[c:12]([Cl:13])[cH:14][cH:15][cH:16]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[c:9]2[c:10]([F:11])[c:12]([Cl:13])[cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "ivzk0shct5xbpxok3tu8z2f8",
"inchikey": "NNHOXMZJYMPKEX-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)c2cccc(Cl)c2F)cc1"
},
"children": [
{
"id": "cmisc00fw030f19ddj7afbx55",
"routeId": "cmisc00fu030819ddlja4pbmt",
"moleculeId": "jb9jb5xae469dzajnivdsflq",
"parentId": "cmisc00fv030d19ddwo3exr1y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040167127A1;0137;182785\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[c:8]([F:9])[c:10]([Cl:11])[cH:12][cH:13][cH:14]1.[CH3:1][O:2][NH:3][CH3:4]>Cl.O=C(Cl)C(=O)Cl.c1ccncc1>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[c:8]([F:9])[c:10]([Cl:11])[cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "jb9jb5xae469dzajnivdsflq",
"inchikey": "XBNWRYSQQSUPRJ-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)c1cccc(Cl)c1F"
},
"children": [
{
"id": "cmisc00fw030h19ddp5jtjxo2",
"routeId": "cmisc00fu030819ddlja4pbmt",
"moleculeId": "dk2sl6ibnebitzqnh68xhjp8",
"parentId": "cmisc00fw030f19ddj7afbx55",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dk2sl6ibnebitzqnh68xhjp8",
"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
},
"children": []
},
{
"id": "cmisc00fw030i19ddwugo5qes",
"routeId": "cmisc00fu030819ddlja4pbmt",
"moleculeId": "hchcb1apkqpbpcpxtrq39xxn",
"parentId": "cmisc00fw030f19ddj7afbx55",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hchcb1apkqpbpcpxtrq39xxn",
"inchikey": "FCSSYEWURMTUSM-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cccc(Cl)c1F"
},
"children": []
}
]
},
{
"id": "cmisc00fw030g19ddkk1w8bai",
"routeId": "cmisc00fu030819ddlja4pbmt",
"moleculeId": "ys52oygs6x7f00xdmv3pyw8m",
"parentId": "cmisc00fv030d19ddwo3exr1y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ys52oygs6x7f00xdmv3pyw8m",
"inchikey": "JKXAZEXIOPFJSC-UHFFFAOYSA-M",
"smiles": "COC1=CC=C=C[CH]1[Mg][Br]"
},
"children": []
}
]
},
{
"id": "cmisc00fv030e19ddeca2dvx6",
"routeId": "cmisc00fu030819ddlja4pbmt",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc00fv030c19ddd4dew1sk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
}
]
}
]
}
}