Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1N
InChiKey
HMXBXQYZVUIJMK-UHFFFAOYSA-N
Route Content Hash
66a2eb1b94b8611239b1fbe49c6b2dd81c4d46fc49ccc3c86e29cf73831d27db
Route Signature
71c0d4974662fd586fa1ece9efd4e8ccf2bc92639a7c33bae4c888994fc882ca
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fsu00ntboddewiwegn9",
"signature": "7c8f3394b4a93c80f4750f81552157d7c78da659817c23e66f0bb6c974ef5137",
"contentHash": "60ece26d802339eed7aa8a8a61a1d9a47ca8f93d86814ee3abb29569e005e33f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0fss00nhboddv316ithj",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-05468",
"moleculeId": "jt9urir1z47oq9jdrb21e33i",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jt9urir1z47oq9jdrb21e33i",
"inchikey": "HMXBXQYZVUIJMK-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0fsv00nuboddhxmnce49",
"routeId": "cmisc0fsu00ntboddewiwegn9",
"moleculeId": "jt9urir1z47oq9jdrb21e33i",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009688A1;0459;1818188\",\"rsmi\":\"O[C:8]([c:7]1[cH:6][c:4]([NH2:5])[c:3]([CH2:2][CH3:1])[cH:29][cH:28]1)=[O:9].[NH:10]1[CH2:11][CH2:12][CH:13]([c:14]2[cH:15][cH:16][c:17](-[c:18]3[cH:19][n:20]([CH3:21])[n:22][cH:23]3)[cH:24][cH:25]2)[CH2:26][CH2:27]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([C:8](=[O:9])[N:10]2[CH2:11][CH2:12][CH:13]([c:14]3[cH:15][cH:16][c:17](-[c:18]4[cH:19][n:20]([CH3:21])[n:22][cH:23]4)[cH:24][cH:25]3)[CH2:26][CH2:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "jt9urir1z47oq9jdrb21e33i",
"inchikey": "HMXBXQYZVUIJMK-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1N"
},
"children": [
{
"id": "cmisc0fsv00nvbodds1noo2za",
"routeId": "cmisc0fsu00ntboddewiwegn9",
"moleculeId": "prjeo51ouu9mdddz43p5tutq",
"parentId": "cmisc0fsv00nuboddhxmnce49",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "prjeo51ouu9mdddz43p5tutq",
"inchikey": "LLZSVDFDTYGEEG-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(=O)O)cc1N"
},
"children": []
},
{
"id": "cmisc0fsv00nwboddgcse5lgt",
"routeId": "cmisc0fsu00ntboddewiwegn9",
"moleculeId": "rlhpfbosfycn2c4qh7w7olw5",
"parentId": "cmisc0fsv00nuboddhxmnce49",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009688A1;0446;1818179\",\"rsmi\":\"[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9]3=[CH:10][CH2:11][NH:12][CH2:13][CH2:14]3)[cH:15][cH:16]2)[cH:17][n:18]1>CO.[Pd]>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([CH:9]3[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]3)[cH:15][cH:16]2)[cH:17][n:18]1\"}",
"molecule": {
"id": "rlhpfbosfycn2c4qh7w7olw5",
"inchikey": "OGJKUKJAPYSUND-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2ccc(C3CCNCC3)cc2)cn1"
},
"children": [
{
"id": "cmisc0fsv00nxboddgts9sk22",
"routeId": "cmisc0fsu00ntboddewiwegn9",
"moleculeId": "cmyb8w4ea1xbe1iuucwiazct",
"parentId": "cmisc0fsv00nwboddgcse5lgt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009688A1;0445;1818178\",\"rsmi\":\"Br[c:5]1[cH:6][cH:7][c:8]([C:9]2=[CH:10][CH2:11][NH:12][CH2:13][CH2:14]2)[cH:15][cH:16]1.CC1(C)OB([c:4]2[cH:3][n:2]([CH3:1])[n:18][cH:17]2)OC1(C)C>C1COCCO1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)O.[Na+].[Na+]>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9]3=[CH:10][CH2:11][NH:12][CH2:13][CH2:14]3)[cH:15][cH:16]2)[cH:17][n:18]1\"}",
"molecule": {
"id": "cmyb8w4ea1xbe1iuucwiazct",
"inchikey": "TYRFQTLHOGMVPR-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2ccc(C3=CCNCC3)cc2)cn1"
},
"children": [
{
"id": "cmisc0fsv00nybodd0bajrx9s",
"routeId": "cmisc0fsu00ntboddewiwegn9",
"moleculeId": "tk2bi0hgevq0w7nurgnbvxlw",
"parentId": "cmisc0fsv00nxboddgts9sk22",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tk2bi0hgevq0w7nurgnbvxlw",
"inchikey": "FDRGGAPHXGEHPI-UHFFFAOYSA-N",
"smiles": "Brc1ccc(C2=CCNCC2)cc1"
},
"children": []
},
{
"id": "cmisc0fsv00nzboddcxpgensj",
"routeId": "cmisc0fsu00ntboddewiwegn9",
"moleculeId": "rybh8v5j44gesxkqk64wvuz5",
"parentId": "cmisc0fsv00nxboddgts9sk22",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rybh8v5j44gesxkqk64wvuz5",
"inchikey": "UCNGGGYMLHAMJG-UHFFFAOYSA-N",
"smiles": "Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1"
},
"children": []
}
]
}
]
}
]
}
}