Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Cl)C1CCC2CCc3cnc(F)cc3C(=O)N2C1
InChiKey
DCIWOARYGYEKSN-UHFFFAOYSA-N
Route Content Hash
7e4d75827704e987e54a2ea055ab85f34246a6b1def39bc2c7d18ea228ae4cc6
Route Signature
f17d01f32e6780a6c7a78d9322b77f8a44a35b22ec82663112b01061985a9587
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": "cmisc0avf03pg7qdd5ud0vx82",
"signature": "f17d01f32e6780a6c7a78d9322b77f8a44a35b22ec82663112b01061985a9587",
"contentHash": "7e4d75827704e987e54a2ea055ab85f34246a6b1def39bc2c7d18ea228ae4cc6",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0avf03pf7qddtp4js4x0",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00577",
"moleculeId": "jxmbz7j9t2r57scik7khewxo",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jxmbz7j9t2r57scik7khewxo",
"inchikey": "DCIWOARYGYEKSN-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C1CCC2CCc3cnc(F)cc3C(=O)N2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0avg03ph7qdd5weyord3",
"routeId": "cmisc0avf03pg7qdd5ud0vx82",
"moleculeId": "jxmbz7j9t2r57scik7khewxo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130210804A1;0307;1406985\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[CH:4]1[CH2:5][CH2:6][CH:7]2[CH2:8][CH2:9][c:10]3[c:11]([cH:12][c:13]([F:14])[n:15][cH:16]3)[C:17](=[O:18])[N:19]2[CH2:20]1>Cc1ccccc1.ClCCl>[O:1]=[C:2]([Cl:3])[CH:4]1[CH2:5][CH2:6][CH:7]2[CH2:8][CH2:9][c:10]3[c:11]([cH:12][c:13]([F:14])[n:15][cH:16]3)[C:17](=[O:18])[N:19]2[CH2:20]1\"}",
"molecule": {
"id": "jxmbz7j9t2r57scik7khewxo",
"inchikey": "DCIWOARYGYEKSN-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C1CCC2CCc3cnc(F)cc3C(=O)N2C1"
},
"children": [
{
"id": "cmisc0avg03pi7qdd0gkl0381",
"routeId": "cmisc0avf03pg7qdd5ud0vx82",
"moleculeId": "dceidzvd5p6j4d14ii1lyxee",
"parentId": "cmisc0avg03ph7qdd5weyord3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130210804A1;0306;1406984\",\"rsmi\":\"C[O:3][C:2](=[O:1])[CH:4]1[CH2:5][CH2:6][CH:7]2[CH2:8][CH2:9][c:10]3[c:11]([cH:12][c:13]([F:14])[n:15][cH:16]3)[C:17](=[O:18])[N:19]2[CH2:20]1>C1CCOC1.Cl.O.[Li+].O>[O:1]=[C:2]([OH:3])[CH:4]1[CH2:5][CH2:6][CH:7]2[CH2:8][CH2:9][c:10]3[c:11]([cH:12][c:13]([F:14])[n:15][cH:16]3)[C:17](=[O:18])[N:19]2[CH2:20]1\"}",
"molecule": {
"id": "dceidzvd5p6j4d14ii1lyxee",
"inchikey": "FRWVMCXAHKBXKJ-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CCC2CCc3cnc(F)cc3C(=O)N2C1"
},
"children": [
{
"id": "cmisc0avg03pk7qddghsmbd7c",
"routeId": "cmisc0avf03pg7qdd5ud0vx82",
"moleculeId": "fmd9thadlfbovvm2wuslju5z",
"parentId": "cmisc0avg03pi7qdd0gkl0381",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130210804A1;0305;1406983\",\"rsmi\":\"N[c:14]1[cH:13][c:12]2[c:11]([cH:17][n:16]1)[CH2:10][CH2:9][CH:8]1[CH2:7][CH2:6][CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:21][N:20]1[C:18]2=[O:19].[FH:15]>O.O=NO.N.[Na+].O.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]2[CH2:9][CH2:10][c:11]3[c:12]([cH:13][c:14]([F:15])[n:16][cH:17]3)[C:18](=[O:19])[N:20]2[CH2:21]1\"}",
"molecule": {
"id": "fmd9thadlfbovvm2wuslju5z",
"inchikey": "STCHPTJJNLDXSL-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCC2CCc3cnc(F)cc3C(=O)N2C1"
},
"children": [
{
"id": "cmisc0avh03pl7qddzi4bahcb",
"routeId": "cmisc0avf03pg7qdd5ud0vx82",
"moleculeId": "dd0r8nbqb69yi1r2226ymjhj",
"parentId": "cmisc0avg03pk7qddghsmbd7c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130210804A1;0304;1406982\",\"rsmi\":\"CC(C)(C)[NH:15][c:14]1[cH:13][c:12]2[c:11]([cH:17][n:16]1)[CH2:10][CH2:9][CH:8]1[CH2:7][CH2:6][CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:21][N:20]1[C:18]2=[O:19]>O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]2[CH2:9][CH2:10][c:11]3[c:12]([cH:13][c:14]([NH2:15])[n:16][cH:17]3)[C:18](=[O:19])[N:20]2[CH2:21]1\"}",
"molecule": {
"id": "dd0r8nbqb69yi1r2226ymjhj",
"inchikey": "IQTUAPAQMGIGBB-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCC2CCc3cnc(N)cc3C(=O)N2C1"
},
"children": [
{
"id": "cmisc0avh03pn7qddq8mjkuls",
"routeId": "cmisc0avf03pg7qdd5ud0vx82",
"moleculeId": "lfxx2nc8e9klqgyh1gorf19k",
"parentId": "cmisc0avh03pl7qddzi4bahcb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130210804A1;0303;1406981\",\"rsmi\":\"[NH2:15][C:16]([CH3:17])([CH3:18])[CH3:19].[O-][n+:20]1[cH:14][cH:13][c:12]2[c:11]([cH:21]1)[CH2:10][CH2:9][CH:8]1[CH2:7][CH2:6][CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:25][N:24]1[C:22]2=[O:23]>C1CCOC1.CCCCCC.Cc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc(C)cc2)cc1.FC(F)(F)c1ccccc1>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]2[CH2:9][CH2:10][c:11]3[c:12]([cH:13][c:14]([NH:15][C:16]([CH3:17])([CH3:18])[CH3:19])[n:20][cH:21]3)[C:22](=[O:23])[N:24]2[CH2:25]1\"}",
"molecule": {
"id": "lfxx2nc8e9klqgyh1gorf19k",
"inchikey": "NNIWYQZLQIBLCC-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCC2CCc3cnc(NC(C)(C)C)cc3C(=O)N2C1"
},
"children": [
{
"id": "cmisc0avh03po7qddvz5bxfsr",
"routeId": "cmisc0avf03pg7qdd5ud0vx82",
"moleculeId": "sozqktkx4x09inbzl5iuw8tk",
"parentId": "cmisc0avh03pn7qddq8mjkuls",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sozqktkx4x09inbzl5iuw8tk",
"inchikey": "YBRBMKDOPFTVDT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)N"
},
"children": []
},
{
"id": "cmisc0avh03pp7qddgq3yw5jr",
"routeId": "cmisc0avf03pg7qdd5ud0vx82",
"moleculeId": "tv7qu6vfwqx12o56j0xs7m0s",
"parentId": "cmisc0avh03pn7qddq8mjkuls",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130210804A1;0302;1406980\",\"rsmi\":\"O=C(O[OH:16])c1cccc(Cl)c1.[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]2[CH2:9][CH2:10][c:11]3[c:12]([cH:13][cH:14][n:15][cH:17]3)[C:18](=[O:19])[N:20]2[CH2:21]1>ClCCl>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]2[CH2:9][CH2:10][c:11]3[c:12]([cH:13][cH:14][n+:15]([O-:16])[cH:17]3)[C:18](=[O:19])[N:20]2[CH2:21]1\"}",
"molecule": {
"id": "tv7qu6vfwqx12o56j0xs7m0s",
"inchikey": "OJEMPUWACBDUBV-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCC2CCc3c[n+]([O-])ccc3C(=O)N2C1"
},
"children": [
{
"id": "cmisc0avh03pq7qddqfxwntnt",
"routeId": "cmisc0avf03pg7qdd5ud0vx82",
"moleculeId": "y27gvxpo04vabzjyxk1znfy2",
"parentId": "cmisc0avh03pp7qddgq3yw5jr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y27gvxpo04vabzjyxk1znfy2",
"inchikey": "MAFGSMUHCYJBSZ-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCC2CCc3cnccc3C(=O)N2C1"
},
"children": []
},
{
"id": "cmisc0avh03pr7qdd2hdrdtv7",
"routeId": "cmisc0avf03pg7qdd5ud0vx82",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisc0avh03pp7qddgq3yw5jr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0avh03pm7qddhxij7ovk",
"routeId": "cmisc0avf03pg7qdd5ud0vx82",
"moleculeId": "ggcqle6ngrzk5t8kt4siakzv",
"parentId": "cmisc0avg03pk7qddghsmbd7c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ggcqle6ngrzk5t8kt4siakzv",
"inchikey": "KRHYYFGTRYWZRS-UHFFFAOYSA-N",
"smiles": "F"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0avg03pj7qddozbx20ks",
"routeId": "cmisc0avf03pg7qdd5ud0vx82",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0avg03ph7qdd5weyord3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
}