Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(NC(=O)OCc2ccccc2)Cc2ccccc2C1
InChiKey
OQALNUONLRGKHR-UHFFFAOYSA-N
Route Signature
169d4f9133adc8be940068f0c1ae68a059d2351395d4e7c33bc42bbd8305ce48
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a5z011h7qdd080c257h",
"signature": "169d4f9133adc8be940068f0c1ae68a059d2351395d4e7c33bc42bbd8305ce48",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5z011g7qddpnv4t6gj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04220",
"moleculeId": "y8ovgzjcdrak01f8twsayvdh",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y8ovgzjcdrak01f8twsayvdh",
"inchikey": "OQALNUONLRGKHR-UHFFFAOYSA-N",
"smiles": "CC1(NC(=O)OCc2ccccc2)Cc2ccccc2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a60011i7qddvfadexdd",
"routeId": "cmisc0a5z011h7qdd080c257h",
"moleculeId": "y8ovgzjcdrak01f8twsayvdh",
"parentId": null,
"reactionStepId": "g8yt46s88vlz92rayfobept3",
"isLeaf": false,
"molecule": {
"id": "y8ovgzjcdrak01f8twsayvdh",
"inchikey": "OQALNUONLRGKHR-UHFFFAOYSA-N",
"smiles": "CC1(NC(=O)OCc2ccccc2)Cc2ccccc2C1"
},
"reactionStep": {
"id": "g8yt46s88vlz92rayfobept3",
"reactionHash": "efda6c9f07c02306ab6611d300fb2cef1ac94ec15b8492945cef26e29d857093",
"template": null,
"metadata": "{\"ID\":\"US20140323487A1;0221;1605267\",\"rsmi\":\"O[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.[CH3:1][C:2]1([C:4](=[O:5])[OH:6])[CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]2[CH2:21]1.[N-]=[N+]=[N:3]P(=O)(c1ccccc1)c1ccccc1>CCN(CC)CC.Cl.c1ccccc1>[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]2[CH2:21]1\"}"
},
"children": [
{
"id": "cmisc0a60011j7qddxp11xyq2",
"routeId": "cmisc0a5z011h7qdd080c257h",
"moleculeId": "tcnk2b7zhxjbj2l2xlh8i3hr",
"parentId": "cmisc0a60011i7qddvfadexdd",
"reactionStepId": "wpvwgj9dx5oa0ao9oelnb38p",
"isLeaf": false,
"molecule": {
"id": "tcnk2b7zhxjbj2l2xlh8i3hr",
"inchikey": "VWCCBMWZNOWFDT-UHFFFAOYSA-N",
"smiles": "CC1(C(=O)O)Cc2ccccc2C1"
},
"reactionStep": {
"id": "wpvwgj9dx5oa0ao9oelnb38p",
"reactionHash": "5c0809a96b225375db632f373e25dec38c83bfe13f09fd4f1f1d747a4437f68a",
"template": null,
"metadata": "{\"ID\":\"US20140323487A1;0220;1605266\",\"rsmi\":\"C[O:5][C:3]([C:2]1([CH3:1])[CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[CH2:13]1)=[O:4]>C1CCOC1.CO.Cl.O.O.[Li+].O>[CH3:1][C:2]1([C:3](=[O:4])[OH:5])[CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[CH2:13]1\"}"
},
"children": [
{
"id": "cmisc0a60011m7qdd8uagj9dc",
"routeId": "cmisc0a5z011h7qdd080c257h",
"moleculeId": "wiuuv9mba7n3ypmas51qcn4a",
"parentId": "cmisc0a60011j7qddxp11xyq2",
"reactionStepId": "xlb07v7lhw4b9sza1offmvcm",
"isLeaf": false,
"molecule": {
"id": "wiuuv9mba7n3ypmas51qcn4a",
"inchikey": "HQHXPNTVFJCLNC-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(C)Cc2ccccc2C1"
},
"reactionStep": {
"id": "xlb07v7lhw4b9sza1offmvcm",
"reactionHash": "80e555c19f1e478f32921a6b4187f88cda7fd8db52a292919fd4b087988fc793",
"template": null,
"metadata": "{\"ID\":\"US20140323487A1;0219;1605265\",\"rsmi\":\"O=[C:14]1[C:5]([C:3]([O:2][CH3:1])=[O:4])([CH3:6])[CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]21>CC(=O)O.[Pd]>[CH3:1][O:2][C:3](=[O:4])[C:5]1([CH3:6])[CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[CH2:14]1\"}"
},
"children": [
{
"id": "cmisc0a60011n7qdd3rst9rdl",
"routeId": "cmisc0a5z011h7qdd080c257h",
"moleculeId": "o2scl028ir4ot9cy9zyfyis9",
"parentId": "cmisc0a60011m7qdd8uagj9dc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "o2scl028ir4ot9cy9zyfyis9",
"inchikey": "PMJCDJNXOXOUKF-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(C)Cc2ccccc2C1=O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0a60011k7qdd1pj02d6e",
"routeId": "cmisc0a5z011h7qdd080c257h",
"moleculeId": "hin3c4s5la5gqh1rkyjko0g4",
"parentId": "cmisc0a60011i7qddvfadexdd",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hin3c4s5la5gqh1rkyjko0g4",
"inchikey": "WVDDGKGOMKODPV-UHFFFAOYSA-N",
"smiles": "OCc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a60011l7qddtqv0s06p",
"routeId": "cmisc0a5z011h7qdd080c257h",
"moleculeId": "u4lidylo469izlivzsn079o7",
"parentId": "cmisc0a60011i7qddvfadexdd",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "u4lidylo469izlivzsn079o7",
"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
}