Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCC(COC(c3ccccc3)c3ccccc3)CC1)O2
InChiKey
XMYPWOILAOZAFS-UHFFFAOYSA-N
Route Signature
91b7f051e98efc73812b1f1d8192f9cad3e0972b2c75a0f8193b3bc5ec05e521
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bbd6b7dd07c0ec34ab4656e1",
"signature": "91b7f051e98efc73812b1f1d8192f9cad3e0972b2c75a0f8193b3bc5ec05e521",
"contentHash": "a232a52b673d751ec0515ba40b7297787bff41a05cb16a128fe2018b194fbc7a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_6fb167cdd2fe8cd09f2833ac",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07297",
"moleculeId": "sa_d8a517d8c60c26dfce66b574",
"smiles": "Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCC(COC(c3ccccc3)c3ccccc3)CC1)O2",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d8a517d8c60c26dfce66b574",
"inchikey": "XMYPWOILAOZAFS-UHFFFAOYSA-N",
"smiles": "Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCC(COC(c3ccccc3)c3ccccc3)CC1)O2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16177",
"routeId": "sa_bbd6b7dd07c0ec34ab4656e1",
"moleculeId": "sa_d8a517d8c60c26dfce66b574",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d8a517d8c60c26dfce66b574",
"inchikey": "XMYPWOILAOZAFS-UHFFFAOYSA-N",
"smiles": "Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCC(COC(c3ccccc3)c3ccccc3)CC1)O2"
},
"smiles": "Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCC(COC(c3ccccc3)c3ccccc3)CC1)O2",
"reactionStepId": "sa_7dcbf0abdc1223809c450830",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06172085B2;;497803\",\"rsmi\":\"Br[CH2:10][C:8]1([CH3:9])[CH2:7][c:6]2[c:5]([c:3]([CH3:4])[c:2]([CH3:1])[c:35]([NH2:36])[c:33]2[CH3:34])[O:32]1.[NH:11]1[CH2:12][CH2:13][CH:14]([CH2:15][O:16][CH:17]([c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[CH2:30][CH2:31]1>CCN(CC)CC.O>[CH3:1][c:2]1[c:3]([CH3:4])[c:5]2[c:6]([c:33]([CH3:34])[c:35]1[NH2:36])[CH2:7][C:8]([CH3:9])([CH2:10][N:11]1[CH2:12][CH2:13][CH:14]([CH2:15][O:16][CH:17]([c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[CH2:30][CH2:31]1)[O:32]2\"},\"mapped_reaction_smiles\":\"Br[CH2:10][C:8]1([CH3:9])[CH2:7][c:6]2[c:5]([c:3]([CH3:4])[c:2]([CH3:1])[c:35]([NH2:36])[c:33]2[CH3:34])[O:32]1.[NH:11]1[CH2:12][CH2:13][CH:14]([CH2:15][O:16][CH:17]([c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[CH2:30][CH2:31]1>CCN(CC)CC.O>[CH3:1][c:2]1[c:3]([CH3:4])[c:5]2[c:6]([c:33]([CH3:34])[c:35]1[NH2:36])[CH2:7][C:8]([CH3:9])([CH2:10][N:11]1[CH2:12][CH2:13][CH:14]([CH2:15][O:16][CH:17]([c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[CH2:30][CH2:31]1)[O:32]2\"}",
"reactionStep": {
"id": "sa_7dcbf0abdc1223809c450830",
"reactionHash": "9e95f83cf61dbe9f2059c075f5334810b43ac8dc0706af42693161d1ea6acee7"
},
"children": [
{
"id": "16178",
"routeId": "sa_bbd6b7dd07c0ec34ab4656e1",
"moleculeId": "sa_8e33d64136a4e767f55f9a44",
"parentId": "16177",
"isLeaf": false,
"molecule": {
"id": "sa_8e33d64136a4e767f55f9a44",
"inchikey": "BSSMSDMDCCVWTE-UHFFFAOYSA-N",
"smiles": "c1ccc(C(OCC2CCNCC2)c2ccccc2)cc1"
},
"smiles": "c1ccc(C(OCC2CCNCC2)c2ccccc2)cc1",
"reactionStepId": "sa_072e9eab08dbb24cf00e003d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06172085B2;;497747\",\"rsmi\":\"O[CH:5]([c:4]1[cH:3][cH:2][cH:1][cH:21][cH:20]1)[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[OH:6][CH2:7][CH:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1>CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.Cc1ccccc1.[Na+].O>[cH:1]1[cH:2][cH:3][c:4]([CH:5]([O:6][CH2:7][CH:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"O[CH:5]([c:4]1[cH:3][cH:2][cH:1][cH:21][cH:20]1)[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[OH:6][CH2:7][CH:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1>CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.Cc1ccccc1.[Na+].O>[cH:1]1[cH:2][cH:3][c:4]([CH:5]([O:6][CH2:7][CH:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_072e9eab08dbb24cf00e003d",
"reactionHash": "c02c3008a1ad1fbbf4fb167b1548550a53ae7119da451dfa3877491fa03b06a8"
},
"children": [
{
"id": "16179",
"routeId": "sa_bbd6b7dd07c0ec34ab4656e1",
"moleculeId": "sa_56eae28f54d44bf1b584301a",
"parentId": "16178",
"isLeaf": true,
"molecule": {
"id": "sa_56eae28f54d44bf1b584301a",
"inchikey": "QILSFLSDHQAZET-UHFFFAOYSA-N",
"smiles": "OC(c1ccccc1)c1ccccc1"
},
"smiles": "OC(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16180",
"routeId": "sa_bbd6b7dd07c0ec34ab4656e1",
"moleculeId": "sa_534c8204021b4413d5e7ed9b",
"parentId": "16178",
"isLeaf": true,
"molecule": {
"id": "sa_534c8204021b4413d5e7ed9b",
"inchikey": "XBXHCBLBYQEYTI-UHFFFAOYSA-N",
"smiles": "OCC1CCNCC1"
},
"smiles": "OCC1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16181",
"routeId": "sa_bbd6b7dd07c0ec34ab4656e1",
"moleculeId": "sa_bcd3eddf6720898d0e3da2f6",
"parentId": "16177",
"isLeaf": true,
"molecule": {
"id": "sa_bcd3eddf6720898d0e3da2f6",
"inchikey": "INMWNYMWBXAGKL-UHFFFAOYSA-N",
"smiles": "Cc1c(C)c2c(c(C)c1N)CC(C)(CBr)O2"
},
"smiles": "Cc1c(C)c2c(c(C)c1N)CC(C)(CBr)O2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}