Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1
InChiKey
KRINVBJLGAHVKZ-KMXRQWDNSA-N
Route Signature
b75f6260d5d8266dca8a26d25f487118cca1503cdeebbd9ebe4244a00bc12c84
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4d5a65b6bca4fe8b07fa6ffc",
"signature": "b75f6260d5d8266dca8a26d25f487118cca1503cdeebbd9ebe4244a00bc12c84",
"contentHash": "62b360b369336c5e1fb63bf53d6a19cd3d42aac9d4df3ac07ec0d5066bc860f4",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_6c7cd1fbf2ba2ce6214ed7d0",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00114",
"moleculeId": "sa_3916e430c87688a4b8dbdebb",
"smiles": "CNC1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3916e430c87688a4b8dbdebb",
"inchikey": "KRINVBJLGAHVKZ-KMXRQWDNSA-N",
"smiles": "CNC1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17703",
"routeId": "sa_4d5a65b6bca4fe8b07fa6ffc",
"moleculeId": "sa_3916e430c87688a4b8dbdebb",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3916e430c87688a4b8dbdebb",
"inchikey": "KRINVBJLGAHVKZ-KMXRQWDNSA-N",
"smiles": "CNC1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1"
},
"smiles": "CNC1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1",
"reactionStepId": "sa_9b892070cfcd1e250c5821dc",
"template": null,
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"reactionStep": {
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"reactionHash": "f2fb5797b14802361242d65cf606c20580e5b1eb388174e3db9af2fe850eabc7"
},
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{
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"parentId": "17703",
"isLeaf": false,
"molecule": {
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"inchikey": "IBRWRIBJWCGXMR-CPLRLIKUSA-N",
"smiles": "CN(C(=O)OC(C)(C)C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1"
},
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"reactionStepId": "sa_4461d113b2fce7dd91a30fdd",
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"smiles": "CN(C(=O)OC(C)(C)C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC#N)CC4)CC1"
},
"smiles": "CN(C(=O)OC(C)(C)C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC#N)CC4)CC1",
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"molecule": {
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"smiles": "CI"
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{
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"smiles": "CC1(NC(=O)OC(C)(C)C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC#N)CC4)CC1"
},
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"metadata": "{\"annotations\":{\"ID\":\"US20130231328A1;1342;1417558\",\"rsmi\":\"CS(=O)(=O)O[CH2:26][C@@H:25]1[c:21]2[c:20]3[c:15]([O:14][CH:13]4[CH2:12][CH2:11][C:2]([CH3:1])([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:31][CH2:30]4)[n:16][cH:17][n:18][c:19]3[s:29][c:22]2[CH2:23][CH2:24]1.[CH:27]#[N:28]>CN(C)c1ccncc1.CS(C)=O.[Na+]>[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH:13]([O:14][c:15]2[n:16][cH:17][n:18][c:19]3[c:20]2[c:21]2[c:22]([s:29]3)[CH2:23][CH2:24][C@@H:25]2[CH2:26][C:27]#[N:28])[CH2:30][CH2:31]1\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:26][C@@H:25]1[c:21]2[c:20]3[c:15]([O:14][CH:13]4[CH2:12][CH2:11][C:2]([CH3:1])([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:31][CH2:30]4)[n:16][cH:17][n:18][c:19]3[s:29][c:22]2[CH2:23][CH2:24]1.[CH:27]#[N:28]>CN(C)c1ccncc1.CS(C)=O.[Na+]>[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH:13]([O:14][c:15]2[n:16][cH:17][n:18][c:19]3[c:20]2[c:21]2[c:22]([s:29]3)[CH2:23][CH2:24][C@@H:25]2[CH2:26][C:27]#[N:28])[CH2:30][CH2:31]1\"}",
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{
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