Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1cnc2c(Nc3ccc(Cl)cc3)nc(-n3nc(C)cc3C)nc21
InChiKey
AGPUJPIPIGWWIE-UHFFFAOYSA-N
Route Signature
961198cd14682890661c0afe25de130d370c1dbe1b347573a02eadc6e96443f6
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7c04505b29ef04df32142dba",
"signature": "961198cd14682890661c0afe25de130d370c1dbe1b347573a02eadc6e96443f6",
"contentHash": "59da989f0bd39e99739669cc99e44ec16ee9bd2a5d78ee52f0678d08d59be26e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_8838f4fb85bd7f4f8f61898b",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05558",
"moleculeId": "sa_d8d5402b20215aaef2d4f518",
"smiles": "CCn1cnc2c(Nc3ccc(Cl)cc3)nc(-n3nc(C)cc3C)nc21",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d8d5402b20215aaef2d4f518",
"inchikey": "AGPUJPIPIGWWIE-UHFFFAOYSA-N",
"smiles": "CCn1cnc2c(Nc3ccc(Cl)cc3)nc(-n3nc(C)cc3C)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7710",
"routeId": "sa_7c04505b29ef04df32142dba",
"moleculeId": "sa_d8d5402b20215aaef2d4f518",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d8d5402b20215aaef2d4f518",
"inchikey": "AGPUJPIPIGWWIE-UHFFFAOYSA-N",
"smiles": "CCn1cnc2c(Nc3ccc(Cl)cc3)nc(-n3nc(C)cc3C)nc21"
},
"smiles": "CCn1cnc2c(Nc3ccc(Cl)cc3)nc(-n3nc(C)cc3C)nc21",
"reactionStepId": "sa_ce36fcf9a1e1b856ae7106e1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09340544B2;0306;1760885\",\"rsmi\":\"Cl[c:17]1[n:16][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]2)[c:6]2[n:5][cH:4][n:3]([CH2:2][CH3:1])[c:26]2[n:25]1.[nH:18]1[n:19][c:20]([CH3:21])[cH:22][c:23]1[CH3:24]>>[CH3:1][CH2:2][n:3]1[cH:4][n:5][c:6]2[c:7]([NH:8][c:9]3[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]3)[n:16][c:17](-[n:18]3[n:19][c:20]([CH3:21])[cH:22][c:23]3[CH3:24])[n:25][c:26]12\"},\"mapped_reaction_smiles\":\"Cl[c:17]1[n:16][c:7]([NH:8][c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]2)[c:6]2[n:5][cH:4][n:3]([CH2:2][CH3:1])[c:26]2[n:25]1.[nH:18]1[n:19][c:20]([CH3:21])[cH:22][c:23]1[CH3:24]>>[CH3:1][CH2:2][n:3]1[cH:4][n:5][c:6]2[c:7]([NH:8][c:9]3[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]3)[n:16][c:17](-[n:18]3[n:19][c:20]([CH3:21])[cH:22][c:23]3[CH3:24])[n:25][c:26]12\"}",
"reactionStep": {
"id": "sa_ce36fcf9a1e1b856ae7106e1",
"reactionHash": "065ad4559e6c600ca38d8b582e779e1a41a915e94e3f794c1772556534840e7e"
},
"children": [
{
"id": "7711",
"routeId": "sa_7c04505b29ef04df32142dba",
"moleculeId": "sa_2f4b6e442bed3d9daec00c39",
"parentId": "7710",
"isLeaf": true,
"molecule": {
"id": "sa_2f4b6e442bed3d9daec00c39",
"inchikey": "SDXAWLJRERMRKF-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)[nH]n1"
},
"smiles": "Cc1cc(C)[nH]n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7712",
"routeId": "sa_7c04505b29ef04df32142dba",
"moleculeId": "sa_1ac14b16ccd92e7a80c198ae",
"parentId": "7710",
"isLeaf": false,
"molecule": {
"id": "sa_1ac14b16ccd92e7a80c198ae",
"inchikey": "SUHSVYQLBGBINJ-UHFFFAOYSA-N",
"smiles": "CCn1cnc2c(Nc3ccc(Cl)cc3)nc(Cl)nc21"
},
"smiles": "CCn1cnc2c(Nc3ccc(Cl)cc3)nc(Cl)nc21",
"reactionStepId": "sa_4e0d92e90b3d1343e28c3723",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09340544B2;0254;1760863\",\"rsmi\":\"Cl[c:7]1[c:6]2[n:5][cH:4][n:3]([CH2:2][CH3:1])[c:20]2[n:19][c:17]([Cl:18])[n:16]1.O=C[NH:8][c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]1>>[CH3:1][CH2:2][n:3]1[cH:4][n:5][c:6]2[c:7]([NH:8][c:9]3[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]3)[n:16][c:17]([Cl:18])[n:19][c:20]12\"},\"mapped_reaction_smiles\":\"Cl[c:7]1[c:6]2[n:5][cH:4][n:3]([CH2:2][CH3:1])[c:20]2[n:19][c:17]([Cl:18])[n:16]1.O=C[NH:8][c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]1>>[CH3:1][CH2:2][n:3]1[cH:4][n:5][c:6]2[c:7]([NH:8][c:9]3[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]3)[n:16][c:17]([Cl:18])[n:19][c:20]12\"}",
"reactionStep": {
"id": "sa_4e0d92e90b3d1343e28c3723",
"reactionHash": "0ada55abe28c22c84952db7da8866a0afe658555e3a34e4bbe5e9f6bae9ab9b9"
},
"children": [
{
"id": "7713",
"routeId": "sa_7c04505b29ef04df32142dba",
"moleculeId": "sa_ae1392f55f493c2ef55b3d88",
"parentId": "7712",
"isLeaf": false,
"molecule": {
"id": "sa_ae1392f55f493c2ef55b3d88",
"inchikey": "LMLFHXMNNHGRRO-UHFFFAOYSA-N",
"smiles": "O=CNc1ccc(Cl)cc1"
},
"smiles": "O=CNc1ccc(Cl)cc1",
"reactionStepId": "sa_cbb2f9aa13bc4bfb9c8e9229",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09340544B2;0230;1760852\",\"rsmi\":\"O[CH:2]=[O:1].[NH2:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1>>[O:1]=[CH:2][NH:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1\"},\"mapped_reaction_smiles\":\"O[CH:2]=[O:1].[NH2:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1>>[O:1]=[CH:2][NH:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1\"}",
"reactionStep": {
"id": "sa_cbb2f9aa13bc4bfb9c8e9229",
"reactionHash": "4c0059434dac193cec39bfc8133321e8184b0e367a9bf8b2f93edbba1e4e571e"
},
"children": [
{
"id": "7714",
"routeId": "sa_7c04505b29ef04df32142dba",
"moleculeId": "sa_3bff5ea8042027b95a7e61c6",
"parentId": "7713",
"isLeaf": true,
"molecule": {
"id": "sa_3bff5ea8042027b95a7e61c6",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"smiles": "O=CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7715",
"routeId": "sa_7c04505b29ef04df32142dba",
"moleculeId": "sa_0eb964f85194d1581cdf3d9d",
"parentId": "7713",
"isLeaf": true,
"molecule": {
"id": "sa_0eb964f85194d1581cdf3d9d",
"inchikey": "QSNSCYSYFYORTR-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)cc1"
},
"smiles": "Nc1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7716",
"routeId": "sa_7c04505b29ef04df32142dba",
"moleculeId": "sa_31c57e07023cb489a66e2784",
"parentId": "7712",
"isLeaf": true,
"molecule": {
"id": "sa_31c57e07023cb489a66e2784",
"inchikey": "PRESUDAFHFFHLT-UHFFFAOYSA-N",
"smiles": "CCn1cnc2c(Cl)nc(Cl)nc21"
},
"smiles": "CCn1cnc2c(Cl)nc(Cl)nc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}