Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC2(CCCC2)CC1
InChiKey
MMYQIDDUUAGESK-UHFFFAOYSA-N
Route Content Hash
b1bf3db488dfd409cc6aca06622728803f7adfdf7949e52006d2568462ae907f
Route Signature
38c7b0449edb364a8e79373f5e055c2b0a74b36575dd678a087bc0421d64daf8
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc081301u75idd0bwob6bj",
"signature": "38c7b0449edb364a8e79373f5e055c2b0a74b36575dd678a087bc0421d64daf8",
"contentHash": "b1bf3db488dfd409cc6aca06622728803f7adfdf7949e52006d2568462ae907f",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc081301u65iddsg6ypadc",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00604",
"moleculeId": "vgevqsqj5edmrpy5b86c4rls",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "vgevqsqj5edmrpy5b86c4rls",
"inchikey": "MMYQIDDUUAGESK-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC2(CCCC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc081501u85iddqp3ut5dg",
"routeId": "cmisc081301u75idd0bwob6bj",
"moleculeId": "vgevqsqj5edmrpy5b86c4rls",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150329529A1;0461;1786086\",\"rsmi\":\"O[C:17]([c:16]1[c:2]([CH3:1])[c:3]([C:4]2=[CH:5][CH2:6][C:7]3([CH2:8][CH2:9][CH2:10][CH2:11]3)[CH2:12][CH2:13]2)[o:14][n:15]1)=[O:18].[NH2:19][c:20]1[c:21]([CH3:22])[n:23]([CH3:24])[n:25]([CH:26]2[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]2)[c:32]1=[O:33]>CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN1CCCC1=O.CS(C)=O.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[c:3]([C:4]2=[CH:5][CH2:6][C:7]3([CH2:8][CH2:9][CH2:10][CH2:11]3)[CH2:12][CH2:13]2)[o:14][n:15][c:16]1[C:17](=[O:18])[NH:19][c:20]1[c:21]([CH3:22])[n:23]([CH3:24])[n:25]([CH:26]2[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]2)[c:32]1=[O:33]\"}",
"molecule": {
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"inchikey": "MMYQIDDUUAGESK-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC2(CCCC2)CC1"
},
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{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20150329529A1;0459;1786085\",\"rsmi\":\"CC[O:19][C:17]([c:16]1[c:2]([CH3:1])[c:3]([C:4]2=[CH:5][CH2:6][C:7]3([CH2:8][CH2:9][CH2:10][CH2:11]3)[CH2:12][CH2:13]2)[o:14][n:15]1)=[O:18]>CCO.Cl.O.[Na+].O>[CH3:1][c:2]1[c:3]([C:4]2=[CH:5][CH2:6][C:7]3([CH2:8][CH2:9][CH2:10][CH2:11]3)[CH2:12][CH2:13]2)[o:14][n:15][c:16]1[C:17](=[O:18])[OH:19]\"}",
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"smiles": "Cc1c(C(=O)O)noc1C1=CCC2(CCCC2)CC1"
},
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"metadata": "{\"ID\":\"US20150329529A1;0457;1786084\",\"rsmi\":\"Br[c:9]1[o:8][n:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:20]1[CH3:21].CC1(C)OB([C:10]2=[CH:11][CH2:12][C:13]3([CH2:14][CH2:15][CH2:16][CH2:17]3)[CH2:18][CH2:19]2)OC1(C)C>CC#N.ClCCl.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][o:8][c:9]([C:10]2=[CH:11][CH2:12][C:13]3([CH2:14][CH2:15][CH2:16][CH2:17]3)[CH2:18][CH2:19]2)[c:20]1[CH3:21]\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20150329529A1;0456;1786083\",\"rsmi\":\"CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:17]([CH3:18])([CH3:19])[O:16]2)OC1(C)C.O=S(=O)(O[C:6]1=[CH:7][CH2:8][C:9]2([CH2:10][CH2:11][CH2:12][CH2:13]2)[CH2:14][CH2:15]1)C(F)(F)F>C1COCCO1.CC(=O)O.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([C:6]2=[CH:7][CH2:8][C:9]3([CH2:10][CH2:11][CH2:12][CH2:13]3)[CH2:14][CH2:15]2)[O:16][C:17]1([CH3:18])[CH3:19]\"}",
"molecule": {
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"smiles": "CC1(C)OB(C2=CCC3(CCCC3)CC2)OC1(C)C"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
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},
{
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{
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{
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"metadata": "{\"ID\":\"US20150329529A1;0802;1786152\",\"rsmi\":\"O=[N+:4]([O-])[c:3]1[c:2]([CH3:1])[n:14]([CH3:15])[n:7]([CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[c:5]1=[O:6]>C1CCOC1.CO.COC(C)(C)C.[Pd]>[CH3:1][c:2]1[c:3]([NH2:4])[c:5](=[O:6])[n:7]([CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[n:14]1[CH3:15]\"}",
"molecule": {
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"smiles": "Cc1c(N)c(=O)n(C2CCCCC2)n1C"
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}