Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1Nc2cccnc2N(C(=O)CCC#CCN2CCCCC2)c2ccccc21
InChiKey
OAGDFRFOLKRULS-UHFFFAOYSA-N
Route Signature
e97e0db9ba9ec76fd9e4fc2520b1efefed8c45c2561af39ccd43cbe35d4de17d
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_70f364b0b2b31401ac5e718f",
"signature": "e97e0db9ba9ec76fd9e4fc2520b1efefed8c45c2561af39ccd43cbe35d4de17d",
"contentHash": "f89ef6d5a0c07270b8baf4577478477ffd87343353e3d1af3487b9516bc89811",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_6dbe59cdac55fd212af5e19e",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04281",
"moleculeId": "sa_e93d68e3cf910977eab05366",
"smiles": "O=C1Nc2cccnc2N(C(=O)CCC#CCN2CCCCC2)c2ccccc21",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e93d68e3cf910977eab05366",
"inchikey": "OAGDFRFOLKRULS-UHFFFAOYSA-N",
"smiles": "O=C1Nc2cccnc2N(C(=O)CCC#CCN2CCCCC2)c2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7240",
"routeId": "sa_70f364b0b2b31401ac5e718f",
"moleculeId": "sa_e93d68e3cf910977eab05366",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e93d68e3cf910977eab05366",
"inchikey": "OAGDFRFOLKRULS-UHFFFAOYSA-N",
"smiles": "O=C1Nc2cccnc2N(C(=O)CCC#CCN2CCCCC2)c2ccccc21"
},
"smiles": "O=C1Nc2cccnc2N(C(=O)CCC#CCN2CCCCC2)c2ccccc21",
"reactionStepId": "sa_47fbf73fc7ceabc8c6e7a0c7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04724236;;170403\",\"rsmi\":\"O=[CH2:17].[NH:18]1[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23]1.[O:1]=[C:2]1[NH:3][c:4]2[c:5]([n:6][cH:7][cH:8][cH:9]2)[N:10]([C:11](=[O:12])[CH2:13][CH2:14][C:15]#[CH:16])[c:24]2[c:25]1[cH:26][cH:27][cH:28][cH:29]2>C1COCCO1.Cl[Cu]>[O:1]=[C:2]1[NH:3][c:4]2[c:5]([n:6][cH:7][cH:8][cH:9]2)[N:10]([C:11](=[O:12])[CH2:13][CH2:14][C:15]#[C:16][CH2:17][N:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23]2)[c:24]2[c:25]1[cH:26][cH:27][cH:28][cH:29]2\"},\"mapped_reaction_smiles\":\"O=[CH2:17].[NH:18]1[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23]1.[O:1]=[C:2]1[NH:3][c:4]2[c:5]([n:6][cH:7][cH:8][cH:9]2)[N:10]([C:11](=[O:12])[CH2:13][CH2:14][C:15]#[CH:16])[c:24]2[c:25]1[cH:26][cH:27][cH:28][cH:29]2>C1COCCO1.Cl[Cu]>[O:1]=[C:2]1[NH:3][c:4]2[c:5]([n:6][cH:7][cH:8][cH:9]2)[N:10]([C:11](=[O:12])[CH2:13][CH2:14][C:15]#[C:16][CH2:17][N:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23]2)[c:24]2[c:25]1[cH:26][cH:27][cH:28][cH:29]2\"}",
"reactionStep": {
"id": "sa_47fbf73fc7ceabc8c6e7a0c7",
"reactionHash": "607716a4aa0f9e2887fcdd4880f26ede039a63e5b2ace2c316902baabf1316b4"
},
"children": [
{
"id": "7241",
"routeId": "sa_70f364b0b2b31401ac5e718f",
"moleculeId": "sa_60b03dbd902de8f42159b182",
"parentId": "7240",
"isLeaf": true,
"molecule": {
"id": "sa_60b03dbd902de8f42159b182",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"smiles": "C1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7242",
"routeId": "sa_70f364b0b2b31401ac5e718f",
"moleculeId": "sa_9592adef61427dfe30ea28a2",
"parentId": "7240",
"isLeaf": false,
"molecule": {
"id": "sa_9592adef61427dfe30ea28a2",
"inchikey": "QBXYMJYVPXSIRC-UHFFFAOYSA-N",
"smiles": "C#CCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21"
},
"smiles": "C#CCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21",
"reactionStepId": "sa_dcbfb82d16508b915d930749",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04724236;;170396\",\"rsmi\":\"Cl[C:5]([CH2:4][CH2:3][C:2]#[CH:1])=[O:6].[NH:7]1[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[C:14](=[O:15])[NH:16][c:17]2[c:18]1[n:19][cH:20][cH:21][cH:22]2>C1CCOC1.CCCCCC.CCOC(C)=O.[Li]CCCC>[CH:1]#[C:2][CH2:3][CH2:4][C:5](=[O:6])[N:7]1[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[C:14](=[O:15])[NH:16][c:17]2[c:18]1[n:19][cH:20][cH:21][cH:22]2\"},\"mapped_reaction_smiles\":\"Cl[C:5]([CH2:4][CH2:3][C:2]#[CH:1])=[O:6].[NH:7]1[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[C:14](=[O:15])[NH:16][c:17]2[c:18]1[n:19][cH:20][cH:21][cH:22]2>C1CCOC1.CCCCCC.CCOC(C)=O.[Li]CCCC>[CH:1]#[C:2][CH2:3][CH2:4][C:5](=[O:6])[N:7]1[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[C:14](=[O:15])[NH:16][c:17]2[c:18]1[n:19][cH:20][cH:21][cH:22]2\"}",
"reactionStep": {
"id": "sa_dcbfb82d16508b915d930749",
"reactionHash": "9d02ecd0e79b10bf9de88a01f2e9fa2a6512260a1a66d33f89731c63a16f7bc0"
},
"children": [
{
"id": "7243",
"routeId": "sa_70f364b0b2b31401ac5e718f",
"moleculeId": "sa_4df8224d4322dfb8a7139c55",
"parentId": "7242",
"isLeaf": true,
"molecule": {
"id": "sa_4df8224d4322dfb8a7139c55",
"inchikey": "ASAWAIQNAGKJFT-UHFFFAOYSA-N",
"smiles": "C#CCCC(=O)Cl"
},
"smiles": "C#CCCC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7244",
"routeId": "sa_70f364b0b2b31401ac5e718f",
"moleculeId": "sa_85c6acf3cfc9536898656acb",
"parentId": "7242",
"isLeaf": true,
"molecule": {
"id": "sa_85c6acf3cfc9536898656acb",
"inchikey": "MIRBIZDDMSFTKY-UHFFFAOYSA-N",
"smiles": "O=C1Nc2cccnc2Nc2ccccc21"
},
"smiles": "O=C1Nc2cccnc2Nc2ccccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7245",
"routeId": "sa_70f364b0b2b31401ac5e718f",
"moleculeId": "sa_fa48b0311f9ecb906b2132fe",
"parentId": "7240",
"isLeaf": true,
"molecule": {
"id": "sa_fa48b0311f9ecb906b2132fe",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"smiles": "C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}