Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChiKey
UZCQCEODMVDIJR-UHFFFAOYSA-N
Route Content Hash
98b2c48e689bbe7eb7ac8f3acc0fec54d98c68b8997de4e8bee049263f7e089e
Route Signature
bfc1ec34a27c25e31d1fb7c10edf6e2bd822ff53be74d015a5aad77b08646037
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzqn00bs19ddvivfxet8",
"signature": "bfc1ec34a27c25e31d1fb7c10edf6e2bd822ff53be74d015a5aad77b08646037",
"contentHash": "98b2c48e689bbe7eb7ac8f3acc0fec54d98c68b8997de4e8bee049263f7e089e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzqm00br19ddewbzspke",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02710",
"moleculeId": "tzz74okc76tguxg0ewnymbzr",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tzz74okc76tguxg0ewnymbzr",
"inchikey": "UZCQCEODMVDIJR-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzqn00bt19ddgw4uiw4j",
"routeId": "cmisbzzqn00bs19ddvivfxet8",
"moleculeId": "tzz74okc76tguxg0ewnymbzr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160257642A1;0337;1929611\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([CH2:11][NH:12][C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1.[NH2:1][c:2]1[c:3]([NH2:4])[cH:25][cH:26][cH:27][cH:28]1>CC(C)COC(=O)Cl.CN(C)C=O.CN1CCOCC1.Cc1ccccc1.ClCCl>[NH2:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][cH:9][c:10]([CH2:11][NH:12][C:13](=[O:14])[O:15][CH2:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[cH:25][cH:26][cH:27][cH:28]1\"}",
"molecule": {
"id": "tzz74okc76tguxg0ewnymbzr",
"inchikey": "UZCQCEODMVDIJR-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1"
},
"children": [
{
"id": "cmisbzzqn00bu19ddbpsi4jri",
"routeId": "cmisbzzqn00bs19ddvivfxet8",
"moleculeId": "qn0sfhj5few2q6p4nvgl7ky6",
"parentId": "cmisbzzqn00bt19ddgw4uiw4j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qn0sfhj5few2q6p4nvgl7ky6",
"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"children": []
},
{
"id": "cmisbzzqn00bv19ddo38fdya9",
"routeId": "cmisbzzqn00bs19ddvivfxet8",
"moleculeId": "ju1paun6jar584rwzzoodho4",
"parentId": "cmisbzzqn00bt19ddgw4uiw4j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160257642A1;0335;1929610\",\"rsmi\":\"Cl[C:2](=[O:1])[O:14][CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1.[NH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]1>CC(C)=O.CO.O.O=C(O)O.[Na+]>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]1)[O:14][CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "ju1paun6jar584rwzzoodho4",
"inchikey": "QWHYEFZPTSTTSR-UHFFFAOYSA-N",
"smiles": "O=C(NCc1ccc(C(=O)O)cc1)OCc1ccccc1"
},
"children": [
{
"id": "cmisbzzqn00bw19ddh3k19rnz",
"routeId": "cmisbzzqn00bs19ddvivfxet8",
"moleculeId": "ulufvm6iyg1vvfk21jc62ues",
"parentId": "cmisbzzqn00bv19ddo38fdya9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ulufvm6iyg1vvfk21jc62ues",
"inchikey": "QCTBMLYLENLHLA-UHFFFAOYSA-N",
"smiles": "NCc1ccc(C(=O)O)cc1"
},
"children": []
},
{
"id": "cmisbzzqn00bx19ddclz5zj4l",
"routeId": "cmisbzzqn00bs19ddvivfxet8",
"moleculeId": "ajpye5etjcbvu8nzkwwrcytx",
"parentId": "cmisbzzqn00bv19ddo38fdya9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ajpye5etjcbvu8nzkwwrcytx",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"children": []
}
]
}
]
}
}