Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC3OCCO3)c3ccccc32)cc1
InChiKey
ZQYHILSCFABYEV-UHFFFAOYSA-N
Route Signature
0ca95398c415c36b0c6acad6b57073592098f313ebca76fa867bf34158f632ec
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3d0b82866aa49dbb802a780f",
"signature": "0ca95398c415c36b0c6acad6b57073592098f313ebca76fa867bf34158f632ec",
"contentHash": "5ab59d826f9412b01ac07defebff873d851ac1b0697d3a54c41d4e71f9d6936c",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_50def3a2601d3f823e655dd4",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03475",
"moleculeId": "sa_e39bc1f26803e2ccc23f7f0d",
"smiles": "Cc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC3OCCO3)c3ccccc32)cc1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e39bc1f26803e2ccc23f7f0d",
"inchikey": "ZQYHILSCFABYEV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC3OCCO3)c3ccccc32)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15168",
"routeId": "sa_3d0b82866aa49dbb802a780f",
"moleculeId": "sa_e39bc1f26803e2ccc23f7f0d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e39bc1f26803e2ccc23f7f0d",
"inchikey": "ZQYHILSCFABYEV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC3OCCO3)c3ccccc32)cc1"
},
"smiles": "Cc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC3OCCO3)c3ccccc32)cc1",
"reactionStepId": "sa_7a70ba04885e7520d148a229",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06127544;;486082\",\"rsmi\":\"O[CH2:28][CH2:29][OH:30].[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[CH2:9][C:10]2([NH:11][C:12](=[O:13])[NH:14][c:15]3[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]3)[C:22](=[O:23])[N:24]([CH2:25][CH:26]=[O:27])[c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]32)[cH:37][cH:38]1>Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[CH2:9][C:10]2([NH:11][C:12](=[O:13])[NH:14][c:15]3[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]3)[C:22](=[O:23])[N:24]([CH2:25][CH:26]3[O:27][CH2:28][CH2:29][O:30]3)[c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]32)[cH:37][cH:38]1\"},\"mapped_reaction_smiles\":\"O[CH2:28][CH2:29][OH:30].[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[CH2:9][C:10]2([NH:11][C:12](=[O:13])[NH:14][c:15]3[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]3)[C:22](=[O:23])[N:24]([CH2:25][CH:26]=[O:27])[c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]32)[cH:37][cH:38]1>Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[CH2:9][C:10]2([NH:11][C:12](=[O:13])[NH:14][c:15]3[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]3)[C:22](=[O:23])[N:24]([CH2:25][CH:26]3[O:27][CH2:28][CH2:29][O:30]3)[c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]32)[cH:37][cH:38]1\"}",
"reactionStep": {
"id": "sa_7a70ba04885e7520d148a229",
"reactionHash": "24b6c7832defb87674b04e8133359dd9ecc1123124cb5c5c8f1270bb51d5e6f2"
},
"children": [
{
"id": "15169",
"routeId": "sa_3d0b82866aa49dbb802a780f",
"moleculeId": "sa_43a6a9f3f884fd145327c2f7",
"parentId": "15168",
"isLeaf": false,
"molecule": {
"id": "sa_43a6a9f3f884fd145327c2f7",
"inchikey": "LKJUFEITHSFFGR-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC=O)c3ccccc32)cc1"
},
"smiles": "Cc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC=O)c3ccccc32)cc1",
"reactionStepId": "sa_6b7284d1efe4db2119a94724",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06127544;;486081\",\"rsmi\":\"CCO[CH:26]([CH2:25][N:24]1[C:22](=[O:23])[C:10]([CH2:9][C:7]([NH:6][c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:35][cH:34]2)=[O:8])([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]2)[c:33]2[c:28]1[cH:29][cH:30][cH:31][cH:32]2)[O:27]CC>CC(C)=O.Cl.O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[CH2:9][C:10]2([NH:11][C:12](=[O:13])[NH:14][c:15]3[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]3)[C:22](=[O:23])[N:24]([CH2:25][CH:26]=[O:27])[c:28]3[cH:29][cH:30][cH:31][cH:32][c:33]32)[cH:34][cH:35]1\"},\"mapped_reaction_smiles\":\"CCO[CH:26]([CH2:25][N:24]1[C:22](=[O:23])[C:10]([CH2:9][C:7]([NH:6][c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:35][cH:34]2)=[O:8])([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]2)[c:33]2[c:28]1[cH:29][cH:30][cH:31][cH:32]2)[O:27]CC>CC(C)=O.Cl.O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[CH2:9][C:10]2([NH:11][C:12](=[O:13])[NH:14][c:15]3[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]3)[C:22](=[O:23])[N:24]([CH2:25][CH:26]=[O:27])[c:28]3[cH:29][cH:30][cH:31][cH:32][c:33]32)[cH:34][cH:35]1\"}",
"reactionStep": {
"id": "sa_6b7284d1efe4db2119a94724",
"reactionHash": "a462312772eecfaf640362c8782f24d88ba0769d65ccfa1c426ec188c80693b2"
},
"children": [
{
"id": "15170",
"routeId": "sa_3d0b82866aa49dbb802a780f",
"moleculeId": "sa_f99d540975317b2ff3a01678",
"parentId": "15169",
"isLeaf": false,
"molecule": {
"id": "sa_f99d540975317b2ff3a01678",
"inchikey": "KOLPMNSDISYEBU-UHFFFAOYSA-N",
"smiles": "CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC"
},
"smiles": "CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC",
"reactionStepId": "sa_8a7b7da86b46eb5fd7a627d8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06127544;;486090\",\"rsmi\":\"O[C:11]([CH2:10][C:9]1([NH:21][C:22](=[O:23])[NH:24][c:25]2[cH:26][cH:27][c:28]([CH3:29])[cH:30][cH:31]2)[C:7](=[O:8])[N:6]([CH2:5][CH:4]([O:3][CH2:2][CH3:1])[O:38][CH2:39][CH3:40])[c:37]2[c:32]1[cH:33][cH:34][cH:35][cH:36]2)=[O:12].[NH2:13][c:14]1[cH:15][cH:16][c:17]([CH3:18])[cH:19][cH:20]1>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl>[CH3:1][CH2:2][O:3][CH:4]([CH2:5][N:6]1[C:7](=[O:8])[C:9]([CH2:10][C:11](=[O:12])[NH:13][c:14]2[cH:15][cH:16][c:17]([CH3:18])[cH:19][cH:20]2)([NH:21][C:22](=[O:23])[NH:24][c:25]2[cH:26][cH:27][c:28]([CH3:29])[cH:30][cH:31]2)[c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]21)[O:38][CH2:39][CH3:40]\"},\"mapped_reaction_smiles\":\"O[C:11]([CH2:10][C:9]1([NH:21][C:22](=[O:23])[NH:24][c:25]2[cH:26][cH:27][c:28]([CH3:29])[cH:30][cH:31]2)[C:7](=[O:8])[N:6]([CH2:5][CH:4]([O:3][CH2:2][CH3:1])[O:38][CH2:39][CH3:40])[c:37]2[c:32]1[cH:33][cH:34][cH:35][cH:36]2)=[O:12].[NH2:13][c:14]1[cH:15][cH:16][c:17]([CH3:18])[cH:19][cH:20]1>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl>[CH3:1][CH2:2][O:3][CH:4]([CH2:5][N:6]1[C:7](=[O:8])[C:9]([CH2:10][C:11](=[O:12])[NH:13][c:14]2[cH:15][cH:16][c:17]([CH3:18])[cH:19][cH:20]2)([NH:21][C:22](=[O:23])[NH:24][c:25]2[cH:26][cH:27][c:28]([CH3:29])[cH:30][cH:31]2)[c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]21)[O:38][CH2:39][CH3:40]\"}",
"reactionStep": {
"id": "sa_8a7b7da86b46eb5fd7a627d8",
"reactionHash": "60401915534a4a597a6af3b0f43ea0c53c59f531c619f23feeeccca92d7280b8"
},
"children": [
{
"id": "15171",
"routeId": "sa_3d0b82866aa49dbb802a780f",
"moleculeId": "sa_89dfdd31216a4906a4fac93c",
"parentId": "15170",
"isLeaf": true,
"molecule": {
"id": "sa_89dfdd31216a4906a4fac93c",
"inchikey": "RZXMPPFPUUCRFN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)cc1"
},
"smiles": "Cc1ccc(N)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15172",
"routeId": "sa_3d0b82866aa49dbb802a780f",
"moleculeId": "sa_2bfe95dc78ed9c1f87423229",
"parentId": "15170",
"isLeaf": false,
"molecule": {
"id": "sa_2bfe95dc78ed9c1f87423229",
"inchikey": "WBCDXSYIOZCQCR-UHFFFAOYSA-N",
"smiles": "CCOC(CN1C(=O)C(CC(=O)O)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC"
},
"smiles": "CCOC(CN1C(=O)C(CC(=O)O)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC",
"reactionStepId": "sa_86b3a9a87d2755ef0a79e4d1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06127544;;486084\",\"rsmi\":\"CC[O:13][C:11]([CH2:10][C:9]1([NH:14][C:15](=[O:16])[NH:17][c:18]2[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[C:7](=[O:8])[N:6]([CH2:5][CH:4]([O:3][CH2:2][CH3:1])[O:31][CH2:32][CH3:33])[c:30]2[c:25]1[cH:26][cH:27][cH:28][cH:29]2)=[O:12]>CO.[K+].O>[CH3:1][CH2:2][O:3][CH:4]([CH2:5][N:6]1[C:7](=[O:8])[C:9]([CH2:10][C:11](=[O:12])[OH:13])([NH:14][C:15](=[O:16])[NH:17][c:18]2[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]21)[O:31][CH2:32][CH3:33]\"},\"mapped_reaction_smiles\":\"CC[O:13][C:11]([CH2:10][C:9]1([NH:14][C:15](=[O:16])[NH:17][c:18]2[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[C:7](=[O:8])[N:6]([CH2:5][CH:4]([O:3][CH2:2][CH3:1])[O:31][CH2:32][CH3:33])[c:30]2[c:25]1[cH:26][cH:27][cH:28][cH:29]2)=[O:12]>CO.[K+].O>[CH3:1][CH2:2][O:3][CH:4]([CH2:5][N:6]1[C:7](=[O:8])[C:9]([CH2:10][C:11](=[O:12])[OH:13])([NH:14][C:15](=[O:16])[NH:17][c:18]2[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]21)[O:31][CH2:32][CH3:33]\"}",
"reactionStep": {
"id": "sa_86b3a9a87d2755ef0a79e4d1",
"reactionHash": "34a1c42a6569498d8c03249c5bd52d7e00dbf7cce34653739d24fcc83a870b8e"
},
"children": [
{
"id": "15173",
"routeId": "sa_3d0b82866aa49dbb802a780f",
"moleculeId": "sa_cd7676bb8f357514bfe5d555",
"parentId": "15172",
"isLeaf": true,
"molecule": {
"id": "sa_cd7676bb8f357514bfe5d555",
"inchikey": "QVVYUGPIARNCSE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(NC(=O)Nc2ccc(C)cc2)C(=O)N(CC(OCC)OCC)c2ccccc21"
},
"smiles": "CCOC(=O)CC1(NC(=O)Nc2ccc(C)cc2)C(=O)N(CC(OCC)OCC)c2ccccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "15174",
"routeId": "sa_3d0b82866aa49dbb802a780f",
"moleculeId": "sa_daa2686ce35f5333036b911a",
"parentId": "15168",
"isLeaf": true,
"molecule": {
"id": "sa_daa2686ce35f5333036b911a",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"smiles": "OCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}