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 Signature
580d5a4e13dbfdc7675d49e65d214a7a22c45c03ee8cf0c98b98ae4c06a9a11a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_fb0410a7ecd8ebfd79b54e7c",
"signature": "580d5a4e13dbfdc7675d49e65d214a7a22c45c03ee8cf0c98b98ae4c06a9a11a",
"contentHash": "8168c4fbdb136596b9e313e5cf63abb1002b5b4b5cbf835f0da482ef980edd2b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_af240268b9a12e5b3d4c362d",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02710",
"moleculeId": "sa_ec437a98659537ececb3fcb2",
"smiles": "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ec437a98659537ececb3fcb2",
"inchikey": "UZCQCEODMVDIJR-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "6475",
"routeId": "sa_fb0410a7ecd8ebfd79b54e7c",
"moleculeId": "sa_ec437a98659537ececb3fcb2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ec437a98659537ececb3fcb2",
"inchikey": "UZCQCEODMVDIJR-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1"
},
"smiles": "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1",
"reactionStepId": "sa_bf4829a53d80e0d8c10cbe52",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_bf4829a53d80e0d8c10cbe52",
"reactionHash": "83efe1a87903a944578b9b921f9fdd0eb2987718eb4ff0c56d72245394ea276c"
},
"children": [
{
"id": "6476",
"routeId": "sa_fb0410a7ecd8ebfd79b54e7c",
"moleculeId": "sa_590b79706b6449cb6aa7cc36",
"parentId": "6475",
"isLeaf": true,
"molecule": {
"id": "sa_590b79706b6449cb6aa7cc36",
"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"smiles": "Nc1ccccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6477",
"routeId": "sa_fb0410a7ecd8ebfd79b54e7c",
"moleculeId": "sa_fa1b13d440a8baa5b4e5d93f",
"parentId": "6475",
"isLeaf": false,
"molecule": {
"id": "sa_fa1b13d440a8baa5b4e5d93f",
"inchikey": "QWHYEFZPTSTTSR-UHFFFAOYSA-N",
"smiles": "O=C(NCc1ccc(C(=O)O)cc1)OCc1ccccc1"
},
"smiles": "O=C(NCc1ccc(C(=O)O)cc1)OCc1ccccc1",
"reactionStepId": "sa_35822623352c4e448765a619",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_35822623352c4e448765a619",
"reactionHash": "e2e297a5ee50fe2d4d909c9134cca522a42309a5651b8bc9f87037de1c581893"
},
"children": [
{
"id": "6478",
"routeId": "sa_fb0410a7ecd8ebfd79b54e7c",
"moleculeId": "sa_1514403cfb4a58c3c6f69a71",
"parentId": "6477",
"isLeaf": true,
"molecule": {
"id": "sa_1514403cfb4a58c3c6f69a71",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"smiles": "O=C(Cl)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6479",
"routeId": "sa_fb0410a7ecd8ebfd79b54e7c",
"moleculeId": "sa_3e7eb17e0e2550b192652ca8",
"parentId": "6477",
"isLeaf": true,
"molecule": {
"id": "sa_3e7eb17e0e2550b192652ca8",
"inchikey": "QCTBMLYLENLHLA-UHFFFAOYSA-N",
"smiles": "NCc1ccc(C(=O)O)cc1"
},
"smiles": "NCc1ccc(C(=O)O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}