Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cc2nncc(N3CCc4[nH]nc(C(=O)NC5CC5)c4C3)c2cc1OC
InChiKey
QAORNQICEBZNNF-UHFFFAOYSA-N
Route Signature
5a95df54c78ee3c2dab05425fcdd71a348d695da47c9432e720b03233c24b6e3
Synthesis route with 10 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_39e00166ed7e8fb1b0e900e1",
"signature": "5a95df54c78ee3c2dab05425fcdd71a348d695da47c9432e720b03233c24b6e3",
"contentHash": "4a7c2f8e8926256ec75f9f1217debd5b4b54fe37da3c21a2695e9d8529eef432",
"length": 10,
"isConvergent": false
},
"target": {
"id": "sa_d8b60f2cfb1b81ffcf297e49",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00002",
"moleculeId": "sa_fa6bec2f087c6d61eb8489c1",
"smiles": "CCc1cc2nncc(N3CCc4[nH]nc(C(=O)NC5CC5)c4C3)c2cc1OC",
"routeLength": 10,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_fa6bec2f087c6d61eb8489c1",
"inchikey": "QAORNQICEBZNNF-UHFFFAOYSA-N",
"smiles": "CCc1cc2nncc(N3CCc4[nH]nc(C(=O)NC5CC5)c4C3)c2cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17187",
"routeId": "sa_39e00166ed7e8fb1b0e900e1",
"moleculeId": "sa_fa6bec2f087c6d61eb8489c1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_fa6bec2f087c6d61eb8489c1",
"inchikey": "QAORNQICEBZNNF-UHFFFAOYSA-N",
"smiles": "CCc1cc2nncc(N3CCc4[nH]nc(C(=O)NC5CC5)c4C3)c2cc1OC"
},
"smiles": "CCc1cc2nncc(N3CCc4[nH]nc(C(=O)NC5CC5)c4C3)c2cc1OC",
"reactionStepId": "sa_388e6f6eb003714caa908f22",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090099175A1;0275;690183\",\"rsmi\":\"Br[c:14]1[c:8]2[cH:7][c:4]([O:5][CH3:6])[c:3]([CH2:2][CH3:1])[cH:10][c:9]2[n:11][n:12][cH:13]1.[NH:15]1[CH2:16][CH2:17][c:18]2[c:19]([c:21]([C:22](=[O:23])[NH:24][CH:25]3[CH2:26][CH2:27]3)[n:28][nH:29]2)[CH2:20]1>CC(C)(C)O.Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)C(F)(F)F.[Na+].[Pd].[Pd]>[CH3:1][CH2:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]2[c:9]([cH:10]1)[n:11][n:12][cH:13][c:14]2[N:15]1[CH2:16][CH2:17][c:18]2[c:19]([c:21]([C:22](=[O:23])[NH:24][CH:25]3[CH2:26][CH2:27]3)[n:28][nH:29]2)[CH2:20]1\"},\"mapped_reaction_smiles\":\"Br[c:14]1[c:8]2[cH:7][c:4]([O:5][CH3:6])[c:3]([CH2:2][CH3:1])[cH:10][c:9]2[n:11][n:12][cH:13]1.[NH:15]1[CH2:16][CH2:17][c:18]2[c:19]([c:21]([C:22](=[O:23])[NH:24][CH:25]3[CH2:26][CH2:27]3)[n:28][nH:29]2)[CH2:20]1>CC(C)(C)O.Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)C(F)(F)F.[Na+].[Pd].[Pd]>[CH3:1][CH2:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]2[c:9]([cH:10]1)[n:11][n:12][cH:13][c:14]2[N:15]1[CH2:16][CH2:17][c:18]2[c:19]([c:21]([C:22](=[O:23])[NH:24][CH:25]3[CH2:26][CH2:27]3)[n:28][nH:29]2)[CH2:20]1\"}",
"reactionStep": {
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},
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"moleculeId": "sa_560a9ab8412ce63ee868fbc1",
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"isLeaf": true,
"molecule": {
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"inchikey": "HGGBVKQXKSKOTH-UHFFFAOYSA-N",
"smiles": "O=C(NC1CC1)c1n[nH]c2c1CNCC2"
},
"smiles": "O=C(NC1CC1)c1n[nH]c2c1CNCC2",
"reactionStepId": null,
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{
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"molecule": {
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"inchikey": "PSOZLNVHUKOJKD-UHFFFAOYSA-N",
"smiles": "CCc1cc2nncc(Br)c2cc1OC"
},
"smiles": "CCc1cc2nncc(Br)c2cc1OC",
"reactionStepId": "sa_9715bd5cbd99f9f00cde81ae",
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"reactionStep": {
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"reactionHash": "9601e108d9dc8dc9f8898dc0c7bb905b68fd497fb80d7279911c3371d68de37f"
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"molecule": {
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"inchikey": "INQGKONHYLBVJX-UHFFFAOYSA-N",
"smiles": "CCc1cc2nncc(O)c2cc1OC"
},
"smiles": "CCc1cc2nncc(O)c2cc1OC",
"reactionStepId": "sa_f764a4fedc2c63190cee7c87",
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"molecule": {
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"smiles": "[O-]N=[OH+]"
},
"smiles": "O=NO",
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{
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"molecule": {
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"inchikey": "TXUDWKCWICMXSD-UHFFFAOYSA-N",
"smiles": "CCc1cc(N)c(C(C)=O)cc1OC"
},
"smiles": "CCc1cc(N)c(C(C)=O)cc1OC",
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{
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