Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1cnc(C2CCN(CCCCn3cnc4ccccc43)CC2)nc1
InChiKey
UOUBDGMMLCWMFX-UHFFFAOYSA-N
Route Signature
ede103a6a759077346c793eaa37f2b19a7d09d40b94cba9e94f98ce823536b50
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d06c4bba55be0a87119884b1",
"signature": "ede103a6a759077346c793eaa37f2b19a7d09d40b94cba9e94f98ce823536b50",
"contentHash": "6595dc63ca0ac5129fa8baccfb92ec1cecb9bb6faeb71dd4ed2b6dd5a503af79",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_560349ddf620f2ad049bdd29",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08793",
"moleculeId": "sa_ec538c0afcdbff5ff2fcfbaf",
"smiles": "c1cnc(C2CCN(CCCCn3cnc4ccccc43)CC2)nc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ec538c0afcdbff5ff2fcfbaf",
"inchikey": "UOUBDGMMLCWMFX-UHFFFAOYSA-N",
"smiles": "c1cnc(C2CCN(CCCCn3cnc4ccccc43)CC2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8693",
"routeId": "sa_d06c4bba55be0a87119884b1",
"moleculeId": "sa_ec538c0afcdbff5ff2fcfbaf",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ec538c0afcdbff5ff2fcfbaf",
"inchikey": "UOUBDGMMLCWMFX-UHFFFAOYSA-N",
"smiles": "c1cnc(C2CCN(CCCCn3cnc4ccccc43)CC2)nc1"
},
"smiles": "c1cnc(C2CCN(CCCCn3cnc4ccccc43)CC2)nc1",
"reactionStepId": "sa_3df9c48d6fa7be099cac3799",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160009703A1;0394;1817963\",\"rsmi\":\"Cl[CH2:9][CH2:10][CH2:11][CH2:12][n:13]1[cH:14][n:15][c:16]2[c:17]1[cH:18][cH:19][cH:20][cH:21]2.[cH:1]1[cH:2][n:3][c:4]([CH:5]2[CH2:6][CH2:7][NH:8][CH2:22][CH2:23]2)[n:24][cH:25]1>CC#N.CCN(C(C)C)C(C)C.I.[K+]>[cH:1]1[cH:2][n:3][c:4]([CH:5]2[CH2:6][CH2:7][N:8]([CH2:9][CH2:10][CH2:11][CH2:12][n:13]3[cH:14][n:15][c:16]4[c:17]3[cH:18][cH:19][cH:20][cH:21]4)[CH2:22][CH2:23]2)[n:24][cH:25]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:9][CH2:10][CH2:11][CH2:12][n:13]1[cH:14][n:15][c:16]2[c:17]1[cH:18][cH:19][cH:20][cH:21]2.[cH:1]1[cH:2][n:3][c:4]([CH:5]2[CH2:6][CH2:7][NH:8][CH2:22][CH2:23]2)[n:24][cH:25]1>CC#N.CCN(C(C)C)C(C)C.I.[K+]>[cH:1]1[cH:2][n:3][c:4]([CH:5]2[CH2:6][CH2:7][N:8]([CH2:9][CH2:10][CH2:11][CH2:12][n:13]3[cH:14][n:15][c:16]4[c:17]3[cH:18][cH:19][cH:20][cH:21]4)[CH2:22][CH2:23]2)[n:24][cH:25]1\"}",
"reactionStep": {
"id": "sa_3df9c48d6fa7be099cac3799",
"reactionHash": "195a3c5704a72ba45cf924e8ab2dc41297fb7c67bc1b5f050590a923fd00027e"
},
"children": [
{
"id": "8694",
"routeId": "sa_d06c4bba55be0a87119884b1",
"moleculeId": "sa_c537f639490c01cdd293259c",
"parentId": "8693",
"isLeaf": false,
"molecule": {
"id": "sa_c537f639490c01cdd293259c",
"inchikey": "CRLDYDFRKDTPNY-UHFFFAOYSA-N",
"smiles": "ClCCCCn1cnc2ccccc21"
},
"smiles": "ClCCCCn1cnc2ccccc21",
"reactionStepId": "sa_926b24bded073b162183584d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160009703A1;0333;1817943\",\"rsmi\":\"Br[CH2:5][CH2:4][CH2:3][CH2:2][Cl:1].[nH:6]1[cH:7][n:8][c:9]2[c:10]1[cH:11][cH:12][cH:13][cH:14]2>CCCC[N+](CCCC)(CCCC)CCCC.Br.[Na+].O>[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[cH:11][cH:12][cH:13][cH:14]2\"},\"mapped_reaction_smiles\":\"Br[CH2:5][CH2:4][CH2:3][CH2:2][Cl:1].[nH:6]1[cH:7][n:8][c:9]2[c:10]1[cH:11][cH:12][cH:13][cH:14]2>CCCC[N+](CCCC)(CCCC)CCCC.Br.[Na+].O>[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[cH:11][cH:12][cH:13][cH:14]2\"}",
"reactionStep": {
"id": "sa_926b24bded073b162183584d",
"reactionHash": "697ec10730bda52cc50a622203cbc5cba31a5f30ef778268be9b82468a63cfb7"
},
"children": [
{
"id": "8695",
"routeId": "sa_d06c4bba55be0a87119884b1",
"moleculeId": "sa_437fe13f853182dd89e246b7",
"parentId": "8694",
"isLeaf": true,
"molecule": {
"id": "sa_437fe13f853182dd89e246b7",
"inchikey": "HYZJCKYKOHLVJF-UHFFFAOYSA-N",
"smiles": "c1ccc2[nH]cnc2c1"
},
"smiles": "c1ccc2[nH]cnc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8696",
"routeId": "sa_d06c4bba55be0a87119884b1",
"moleculeId": "sa_28c691395f15afb84fe4e2e9",
"parentId": "8694",
"isLeaf": true,
"molecule": {
"id": "sa_28c691395f15afb84fe4e2e9",
"inchikey": "NIDSRGCVYOEDFW-UHFFFAOYSA-N",
"smiles": "ClCCCCBr"
},
"smiles": "ClCCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8697",
"routeId": "sa_d06c4bba55be0a87119884b1",
"moleculeId": "sa_3bf69c29f16f549c16950941",
"parentId": "8693",
"isLeaf": true,
"molecule": {
"id": "sa_3bf69c29f16f549c16950941",
"inchikey": "OLYYSYUUMYTBLJ-UHFFFAOYSA-N",
"smiles": "c1cnc(C2CCNCC2)nc1"
},
"smiles": "c1cnc(C2CCNCC2)nc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}