Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1nccc1[C@]12CCCC[C@H]1OC(=O)O2
InChiKey
GGMUNNQGUYBPFI-MWLCHTKSSA-N
Route Signature
7535537332f192ef94799c204218627a8d373e65a3e115ae02c53de217c3dc9f
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a492749befd2d43aef0e2148",
"signature": "7535537332f192ef94799c204218627a8d373e65a3e115ae02c53de217c3dc9f",
"contentHash": "184f0cff0113bd35de721bcfd09aaf6d8edd1dcdca6a2fac12f21355f077973c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_a0564a547f79f9a3f90ae28a",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-143/190",
"moleculeId": "sa_54b3e88787b47da7f777b098",
"smiles": "Cn1nccc1[C@]12CCCC[C@H]1OC(=O)O2",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_54b3e88787b47da7f777b098",
"inchikey": "GGMUNNQGUYBPFI-MWLCHTKSSA-N",
"smiles": "Cn1nccc1[C@]12CCCC[C@H]1OC(=O)O2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19798",
"routeId": "sa_a492749befd2d43aef0e2148",
"moleculeId": "sa_54b3e88787b47da7f777b098",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_54b3e88787b47da7f777b098",
"inchikey": "GGMUNNQGUYBPFI-MWLCHTKSSA-N",
"smiles": "Cn1nccc1[C@]12CCCC[C@H]1OC(=O)O2"
},
"smiles": "Cn1nccc1[C@]12CCCC[C@H]1OC(=O)O2",
"reactionStepId": "sa_6ebea014fe8ce5772e8d06fe",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6ebea014fe8ce5772e8d06fe",
"reactionHash": "f5defe9abec59955da95f3e3aecbe26e7d1ba9973ee0f16a7bd07b3fd39f8f02"
},
"children": [
{
"id": "19799",
"routeId": "sa_a492749befd2d43aef0e2148",
"moleculeId": "sa_474878fd572613048ad88bb0",
"parentId": "19798",
"isLeaf": false,
"molecule": {
"id": "sa_474878fd572613048ad88bb0",
"inchikey": "DLEFKKNQCWLKPT-NXEZZACHSA-N",
"smiles": "Cn1nccc1[C@]1(O)CCCC[C@H]1O"
},
"smiles": "Cn1nccc1[C@]1(O)CCCC[C@H]1O",
"reactionStepId": "sa_1ad6f8fcb4775d13ba43a4d7",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1ad6f8fcb4775d13ba43a4d7",
"reactionHash": "eebf744154893fd65d06edac8905ac10ec814c0a9cfc565b054562495e89840a"
},
"children": [
{
"id": "19800",
"routeId": "sa_a492749befd2d43aef0e2148",
"moleculeId": "sa_91f5539f45b6d004f5d4f6c6",
"parentId": "19799",
"isLeaf": true,
"molecule": {
"id": "sa_91f5539f45b6d004f5d4f6c6",
"inchikey": "HNQIVZYLYMDVSB-UHFFFAOYSA-N",
"smiles": "CS(N)(=O)=O"
},
"smiles": "CS(N)(=O)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19801",
"routeId": "sa_a492749befd2d43aef0e2148",
"moleculeId": "sa_f42e94d591e83c3850168655",
"parentId": "19799",
"isLeaf": false,
"molecule": {
"id": "sa_f42e94d591e83c3850168655",
"inchikey": "OBIXNGGXFMTENC-UHFFFAOYSA-N",
"smiles": "Cn1nccc1C1=CCCCC1"
},
"smiles": "Cn1nccc1C1=CCCCC1",
"reactionStepId": "sa_565a2f13ba7a341e92503cc5",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_565a2f13ba7a341e92503cc5",
"reactionHash": "da99131eb7410d910142bb4861bd8c218f848d09079c1b67ef4ccd729873a59b"
},
"children": [
{
"id": "19802",
"routeId": "sa_a492749befd2d43aef0e2148",
"moleculeId": "sa_a35372ea4383766c645ed08d",
"parentId": "19801",
"isLeaf": true,
"molecule": {
"id": "sa_a35372ea4383766c645ed08d",
"inchikey": "CZFBWOCAGHHASE-UHFFFAOYSA-N",
"smiles": "Cn1nccc1C1(O)CCCCC1"
},
"smiles": "Cn1nccc1C1(O)CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19803",
"routeId": "sa_a492749befd2d43aef0e2148",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "19799",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19804",
"routeId": "sa_a492749befd2d43aef0e2148",
"moleculeId": "sa_0b30a91a54f3198f02aa887d",
"parentId": "19798",
"isLeaf": true,
"molecule": {
"id": "sa_0b30a91a54f3198f02aa887d",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"smiles": "O=C(n1ccnc1)n1ccnc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}