Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C#N)C3CC4CC(C3)CC2C4)cc1F
InChiKey
JGYBLRCAFOYSSV-UHFFFAOYSA-N
Route Content Hash
f5934d1aa9f02bffd824fe842a61b84a968ff748e56bafb1cef810923382e470
Route Signature
e1bdf26a77f47d7667d0ed527b061eeadc822cb7c7c261e8d5616b13279eb59a
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0azf04617qddfl8aaxh2",
"signature": "e1bdf26a77f47d7667d0ed527b061eeadc822cb7c7c261e8d5616b13279eb59a",
"contentHash": "f5934d1aa9f02bffd824fe842a61b84a968ff748e56bafb1cef810923382e470",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0azf04607qdd0vulsq7s",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00021",
"moleculeId": "nnxo0vti7namofowo9doe2la",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nnxo0vti7namofowo9doe2la",
"inchikey": "JGYBLRCAFOYSSV-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C#N)C3CC4CC(C3)CC2C4)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0azg04627qdd4uxb01r0",
"routeId": "cmisc0azf04617qddfl8aaxh2",
"moleculeId": "nnxo0vti7namofowo9doe2la",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08952169B2;1590;1580037\",\"rsmi\":\"O[C:6](=[O:7])[c:8]1[c:9]([F:10])[cH:11][c:12]([O:13][CH2:14][C:15]2([C:16]#[N:17])[CH:18]3[CH2:19][CH:20]4[CH2:21][CH:22]([CH2:23]3)[CH2:24][CH:25]2[CH2:26]4)[c:27]([CH:28]2[CH2:29][CH2:30]2)[cH:31]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH2:5]>C1CCC2=NCCCN2CC1.C1CCOC1.CCOC(C)=O.O=C(n1ccnc1)n1ccnc1>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][C:6](=[O:7])[c:8]1[c:9]([F:10])[cH:11][c:12]([O:13][CH2:14][C:15]2([C:16]#[N:17])[CH:18]3[CH2:19][CH:20]4[CH2:21][CH:22]([CH2:23]3)[CH2:24][CH:25]2[CH2:26]4)[c:27]([CH:28]2[CH2:29][CH2:30]2)[cH:31]1\"}",
"molecule": {
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"inchikey": "JGYBLRCAFOYSSV-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C#N)C3CC4CC(C3)CC2C4)cc1F"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CS(N)(=O)=O"
},
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},
{
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"metadata": "{\"ID\":\"US08952169B2;1588;1580036\",\"rsmi\":\"CC(C)(C)[O:13][C:11]([c:10]1[c:8]([F:9])[cH:7][c:6]([O:5][CH2:4][C:3]2([C:2]#[N:1])[CH:19]3[CH2:20][CH:21]4[CH2:22][CH:23]([CH2:24]3)[CH2:25][CH:26]2[CH2:27]4)[c:15]([CH:16]2[CH2:17][CH2:18]2)[cH:14]1)=[O:12]>ClCCl>[N:1]#[C:2][C:3]1([CH2:4][O:5][c:6]2[cH:7][c:8]([F:9])[c:10]([C:11](=[O:12])[OH:13])[cH:14][c:15]2[CH:16]2[CH2:17][CH2:18]2)[CH:19]2[CH2:20][CH:21]3[CH2:22][CH:23]([CH2:24]2)[CH2:25][CH:26]1[CH2:27]3\"}",
"molecule": {
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"inchikey": "POMOPSGNYRLOMI-UHFFFAOYSA-N",
"smiles": "N#CC1(COc2cc(F)c(C(=O)O)cc2C2CC2)C2CC3CC(C2)CC1C3"
},
"children": [
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"metadata": "{\"ID\":\"US08952169B2;1586;1580035\",\"rsmi\":\"Cl[c:27]1[c:12]([O:13][CH2:14][C:15]2([C:16]#[N:17])[CH:18]3[CH2:19][CH:20]4[CH2:21][CH:22]([CH2:23]3)[CH2:24][CH:25]2[CH2:26]4)[cH:11][c:9]([F:10])[c:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:31]1.OB(O)[CH:28]1[CH2:29][CH2:30]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(=O)O.CC(=O)O.Cc1ccccc1.F[B-](F)(F)F.O.O=P(O)(O)O.[K+].[K+].[K+].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([F:10])[cH:11][c:12]([O:13][CH2:14][C:15]2([C:16]#[N:17])[CH:18]3[CH2:19][CH:20]4[CH2:21][CH:22]([CH2:23]3)[CH2:24][CH:25]2[CH2:26]4)[c:27]([CH:28]2[CH2:29][CH2:30]2)[cH:31]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2(C#N)C3CC4CC(C3)CC2C4)cc1F"
},
"children": [
{
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"parentId": "cmisc0azg04657qddit52yqfk",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US08952169B2;1584;1580034\",\"rsmi\":\"F[c:12]1[cH:11][c:9]([F:10])[c:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:29][c:27]1[Cl:28].[OH:13][CH2:14][C:15]1([C:16]#[N:17])[CH:18]2[CH2:19][CH:20]3[CH2:21][CH:22]([CH2:23]2)[CH2:24][CH:25]1[CH2:26]3>CC(C)(C)O.CCOC(C)=O.CS(C)=O.[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([F:10])[cH:11][c:12]([O:13][CH2:14][C:15]2([C:16]#[N:17])[CH:18]3[CH2:19][CH:20]4[CH2:21][CH:22]([CH2:23]3)[CH2:24][CH:25]2[CH2:26]4)[c:27]([Cl:28])[cH:29]1\"}",
"molecule": {
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"inchikey": "QCHCNQXZMTUWHP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1cc(Cl)c(OCC2(C#N)C3CC4CC(C3)CC2C4)cc1F"
},
"children": [
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"smiles": "CC(C)(C)OC(=O)c1cc(Cl)c(F)cc1F"
},
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},
{
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"metadata": "{\"ID\":\"US08952169B2;1582;1580033\",\"rsmi\":\"CO[C:4]([C:3]1([C:2]#[N:1])[CH:6]2[CH2:7][CH:8]3[CH2:9][CH:10]([CH2:11]2)[CH2:12][CH:13]1[CH2:14]3)=[O:5]>C1CCOC1.CO.B.[Li+]>[N:1]#[C:2][C:3]1([CH2:4][OH:5])[CH:6]2[CH2:7][CH:8]3[CH2:9][CH:10]([CH2:11]2)[CH2:12][CH:13]1[CH2:14]3\"}",
"molecule": {
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"metadata": "{\"ID\":\"US08952169B2;1580;1580032\",\"rsmi\":\"Cl[C:3]([O:2][CH3:1])=[O:4].[CH:5]1([C:6]#[N:7])[CH:8]2[CH2:9][CH:10]3[CH2:11][CH:12]([CH2:13]2)[CH2:14][CH:15]1[CH2:16]3>C1CCOC1.CC(C)NC(C)C.[Li+]>[CH3:1][O:2][C:3](=[O:4])[C:5]1([C:6]#[N:7])[CH:8]2[CH2:9][CH:10]3[CH2:11][CH:12]([CH2:13]2)[CH2:14][CH:15]1[CH2:16]3\"}",
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{
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{
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{
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}
}