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
509720523115949f42a6440cfe92c2df69ef53293a46a2a77400d874ed2b83bb
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8325fea038eaafe7438dbb7f",
"signature": "509720523115949f42a6440cfe92c2df69ef53293a46a2a77400d874ed2b83bb",
"contentHash": "71a73373a07cf4b2327f256bce66907031321ce1fcdf374a1a989916508493df",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_966794ab45097050ecfad331",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04220",
"moleculeId": "sa_1eefdfe8124a52e7e2c2cfc3",
"smiles": "CC1(NC(=O)OCc2ccccc2)Cc2ccccc2C1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_1eefdfe8124a52e7e2c2cfc3",
"inchikey": "OQALNUONLRGKHR-UHFFFAOYSA-N",
"smiles": "CC1(NC(=O)OCc2ccccc2)Cc2ccccc2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15425",
"routeId": "sa_8325fea038eaafe7438dbb7f",
"moleculeId": "sa_1eefdfe8124a52e7e2c2cfc3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1eefdfe8124a52e7e2c2cfc3",
"inchikey": "OQALNUONLRGKHR-UHFFFAOYSA-N",
"smiles": "CC1(NC(=O)OCc2ccccc2)Cc2ccccc2C1"
},
"smiles": "CC1(NC(=O)OCc2ccccc2)Cc2ccccc2C1",
"reactionStepId": "sa_d63a089382b5801226254f70",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_d63a089382b5801226254f70",
"reactionHash": "efda6c9f07c02306ab6611d300fb2cef1ac94ec15b8492945cef26e29d857093"
},
"children": [
{
"id": "15426",
"routeId": "sa_8325fea038eaafe7438dbb7f",
"moleculeId": "sa_b2e7e70131d8726a166b6104",
"parentId": "15425",
"isLeaf": true,
"molecule": {
"id": "sa_b2e7e70131d8726a166b6104",
"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15427",
"routeId": "sa_8325fea038eaafe7438dbb7f",
"moleculeId": "sa_19578f3b7048a39f891fb051",
"parentId": "15425",
"isLeaf": false,
"molecule": {
"id": "sa_19578f3b7048a39f891fb051",
"inchikey": "VWCCBMWZNOWFDT-UHFFFAOYSA-N",
"smiles": "CC1(C(=O)O)Cc2ccccc2C1"
},
"smiles": "CC1(C(=O)O)Cc2ccccc2C1",
"reactionStepId": "sa_fc7e167e11eb1f58502b6066",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_fc7e167e11eb1f58502b6066",
"reactionHash": "5c0809a96b225375db632f373e25dec38c83bfe13f09fd4f1f1d747a4437f68a"
},
"children": [
{
"id": "15428",
"routeId": "sa_8325fea038eaafe7438dbb7f",
"moleculeId": "sa_09e2e6df62b6e06de06e3d3f",
"parentId": "15427",
"isLeaf": false,
"molecule": {
"id": "sa_09e2e6df62b6e06de06e3d3f",
"inchikey": "HQHXPNTVFJCLNC-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(C)Cc2ccccc2C1"
},
"smiles": "COC(=O)C1(C)Cc2ccccc2C1",
"reactionStepId": "sa_8109a549f01b9618c6880b1a",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_8109a549f01b9618c6880b1a",
"reactionHash": "80e555c19f1e478f32921a6b4187f88cda7fd8db52a292919fd4b087988fc793"
},
"children": [
{
"id": "15429",
"routeId": "sa_8325fea038eaafe7438dbb7f",
"moleculeId": "sa_33106282d57d4bb2d64240af",
"parentId": "15428",
"isLeaf": true,
"molecule": {
"id": "sa_33106282d57d4bb2d64240af",
"inchikey": "PMJCDJNXOXOUKF-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(C)Cc2ccccc2C1=O"
},
"smiles": "COC(=O)C1(C)Cc2ccccc2C1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "15430",
"routeId": "sa_8325fea038eaafe7438dbb7f",
"moleculeId": "sa_38937c3ff8fcbbdfe82c5b4f",
"parentId": "15425",
"isLeaf": true,
"molecule": {
"id": "sa_38937c3ff8fcbbdfe82c5b4f",
"inchikey": "WVDDGKGOMKODPV-UHFFFAOYSA-N",
"smiles": "OCc1ccccc1"
},
"smiles": "OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}