Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(O)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChiKey
JIUISYCELSZDAY-NWDGAFQWSA-N
Route Content Hash
88432e7439f766f982d7ee3239d2f369007e63828823591b877b8cd306561eeb
Route Signature
cef49781fd380c983a270f4e490a0d1e11dbee82858daf13c7260fcf439cef13
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d9h02eaa8dd8gl2r30o",
"signature": "bf341e4dc9596667e0ddab1755177f1e553446f474de1e53ba174df66123e53d",
"contentHash": "3900635804e5f26aa084d927a13d6f4a016eb5dc75de604afcc8b4795cb20ed1",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d9g02e7a8ddkwcoxfup",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00515",
"moleculeId": "cfuj60ru0tv8dhgr5wiyhyw0",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cfuj60ru0tv8dhgr5wiyhyw0",
"inchikey": "JIUISYCELSZDAY-NWDGAFQWSA-N",
"smiles": "CC(C)(O)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0d9h02eba8ddzewmz3xz",
"routeId": "cmisc0d9h02eaa8dd8gl2r30o",
"moleculeId": "cfuj60ru0tv8dhgr5wiyhyw0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130178478A1;0472;1391296\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:26][C@@H:25]1[C@H:20]([NH:19][c:18]2[n:17][n:16][c:12]([C:13]([NH2:14])=[O:15])[c:11]([NH:10][c:9]3[cH:8][cH:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[OH:4])[n:28]3)[cH:27]2)[CH2:21][CH2:22][CH2:23][CH2:24]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][C:2]([CH3:3])([OH:4])[c:5]1[cH:6][cH:7][cH:8][c:9]([NH:10][c:11]2[c:12]([C:13]([NH2:14])=[O:15])[n:16][n:17][c:18]([NH:19][C@@H:20]3[CH2:21][CH2:22][CH2:23][CH2:24][C@@H:25]3[NH2:26])[cH:27]2)[n:28]1\"}",
"molecule": {
"id": "cfuj60ru0tv8dhgr5wiyhyw0",
"inchikey": "JIUISYCELSZDAY-NWDGAFQWSA-N",
"smiles": "CC(C)(O)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1"
},
"children": [
{
"id": "cmisc0d9i02eca8ddows8mzsj",
"routeId": "cmisc0d9h02eaa8dd8gl2r30o",
"moleculeId": "i2p253ooj5emjvlkx01niwr4",
"parentId": "cmisc0d9h02eba8ddzewmz3xz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130178478A1;0470;1391295\",\"rsmi\":\"Cl[c:16]1[cH:17][c:18]([NH:19][c:20]2[n:21][c:22]([C:23]([CH3:24])([CH3:25])[OH:26])[cH:27][cH:28][cH:29]2)[c:30]([C:31]([NH2:32])=[O:33])[n:34][n:35]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][CH2:11][CH2:12][CH2:13][C@H:14]1[NH2:15]>CN1CCCC1=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][CH2:11][CH2:12][CH2:13][C@H:14]1[NH:15][c:16]1[cH:17][c:18]([NH:19][c:20]2[n:21][c:22]([C:23]([CH3:24])([CH3:25])[OH:26])[cH:27][cH:28][cH:29]2)[c:30]([C:31]([NH2:32])=[O:33])[n:34][n:35]1\"}",
"molecule": {
"id": "i2p253ooj5emjvlkx01niwr4",
"inchikey": "ZZIPUZQXGQVJCY-CABCVRRESA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1cc(Nc2cccc(C(C)(C)O)n2)c(C(N)=O)nn1"
},
"children": [
{
"id": "cmisc0d9i02eda8ddra0yx3xa",
"routeId": "cmisc0d9h02eaa8dd8gl2r30o",
"moleculeId": "eah80frj0twgdw3z1dz18qxa",
"parentId": "cmisc0d9i02eca8ddows8mzsj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eah80frj0twgdw3z1dz18qxa",
"inchikey": "AKVIZYGPJIWKOS-BDAKNGLRSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N"
},
"children": []
},
{
"id": "cmisc0d9i02eea8ddbh5hilae",
"routeId": "cmisc0d9h02eaa8dd8gl2r30o",
"moleculeId": "ofv01o295bd5zzpq0221mfu4",
"parentId": "cmisc0d9i02eca8ddows8mzsj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130178478A1;0468;1391294\",\"rsmi\":\"CCO[C:13]([c:12]1[c:11]([NH:10][c:9]2[cH:8][cH:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[OH:4])[n:21]2)[cH:20][c:18]([Cl:19])[n:17][n:16]1)=[O:15].[NH3:14]>CO>[CH3:1][C:2]([CH3:3])([OH:4])[c:5]1[cH:6][cH:7][cH:8][c:9]([NH:10][c:11]2[c:12]([C:13]([NH2:14])=[O:15])[n:16][n:17][c:18]([Cl:19])[cH:20]2)[n:21]1\"}",
"molecule": {
"id": "ofv01o295bd5zzpq0221mfu4",
"inchikey": "HGQBDLYYOZYUFE-UHFFFAOYSA-N",
"smiles": "CC(C)(O)c1cccc(Nc2cc(Cl)nnc2C(N)=O)n1"
},
"children": [
{
"id": "cmisc0d9i02efa8dd7lx1okj6",
"routeId": "cmisc0d9h02eaa8dd8gl2r30o",
"moleculeId": "mtubbs140kal0625h1dflsoa",
"parentId": "cmisc0d9i02eea8ddbh5hilae",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130178478A1;0466;1391293\",\"rsmi\":\"Cl[c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:23][n:22][c:20]([Cl:21])[cH:19]1.[NH2:8][c:9]1[n:10][c:11]([C:12]([CH3:13])([CH3:14])[OH:15])[cH:16][cH:17][cH:18]1>CC#N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH:8][c:9]2[n:10][c:11]([C:12]([CH3:13])([CH3:14])[OH:15])[cH:16][cH:17][cH:18]2)[cH:19][c:20]([Cl:21])[n:22][n:23]1\"}",
"molecule": {
"id": "mtubbs140kal0625h1dflsoa",
"inchikey": "CQPQUFHJDXRGOV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1nnc(Cl)cc1Nc1cccc(C(C)(C)O)n1"
},
"children": [
{
"id": "cmisc0d9i02eha8dd77os9oyw",
"routeId": "cmisc0d9h02eaa8dd8gl2r30o",
"moleculeId": "vxuogxkiuebcqa7pa85lgan3",
"parentId": "cmisc0d9i02efa8dd7lx1okj6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130178478A1;0464;1391292\",\"rsmi\":\"Br[c:7]1[n:6][c:5]([C:2]([CH3:1])([CH3:3])[OH:4])[cH:11][cH:10][cH:9]1.[NH3:8]>CN(C)CCN.O=C(O)O.O=[CuH].OCCO.[K+].[K+].O>[CH3:1][C:2]([CH3:3])([OH:4])[c:5]1[n:6][c:7]([NH2:8])[cH:9][cH:10][cH:11]1\"}",
"molecule": {
"id": "vxuogxkiuebcqa7pa85lgan3",
"inchikey": "SZAXGTZCBQFNBF-UHFFFAOYSA-N",
"smiles": "CC(C)(O)c1cccc(N)n1"
},
"children": [
{
"id": "cmisc0d9i02eja8dd7bx1lsb0",
"routeId": "cmisc0d9h02eaa8dd8gl2r30o",
"moleculeId": "kh0q4yk8n8mmcx93hlcsncn5",
"parentId": "cmisc0d9i02eha8dd77os9oyw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kh0q4yk8n8mmcx93hlcsncn5",
"inchikey": "OXSDDDKLMCHNHF-UHFFFAOYSA-N",
"smiles": "CC(C)(O)c1cccc(Br)n1"
},
"children": []
},
{
"id": "cmisc0d9j02eka8dd1vi1s1mp",
"routeId": "cmisc0d9h02eaa8dd8gl2r30o",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0d9i02eha8dd77os9oyw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
},
{
"id": "cmisc0d9i02eia8dd5vh4n8v5",
"routeId": "cmisc0d9h02eaa8dd8gl2r30o",
"moleculeId": "bqoufvk6vnh902q4awgyd500",
"parentId": "cmisc0d9i02efa8dd7lx1okj6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bqoufvk6vnh902q4awgyd500",
"inchikey": "MOWPWJUYSRHMHS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1nnc(Cl)cc1Cl"
},
"children": []
}
]
},
{
"id": "cmisc0d9i02ega8ddwnzcwadk",
"routeId": "cmisc0d9h02eaa8dd8gl2r30o",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0d9i02eea8ddbh5hilae",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
]
}
]
}
}