Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2C#N)c(OC)c1
InChiKey
POZAHHUGFZEPTP-UHFFFAOYSA-N
Route Content Hash
f824aaa542d5420859e505b82bad5551bcf55d413a459fb1e2c805ba1d343437
Route Signature
cc00c836e67db873193f187a30d50484685b2a93b06caf69ac70231c95954833
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc008d026c19ddpkgwu21i",
"signature": "cc00c836e67db873193f187a30d50484685b2a93b06caf69ac70231c95954833",
"contentHash": "f824aaa542d5420859e505b82bad5551bcf55d413a459fb1e2c805ba1d343437",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc008d026b19ddj2f6ut98",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-05010",
"moleculeId": "q2vwq7rvv27s88h9v02eei80",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q2vwq7rvv27s88h9v02eei80",
"inchikey": "POZAHHUGFZEPTP-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2C#N)c(OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc008e026d19dd8aq1yl1e",
"routeId": "cmisc008d026c19ddpkgwu21i",
"moleculeId": "q2vwq7rvv27s88h9v02eei80",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08952008B2;0620;1576243\",\"rsmi\":\"Br[c:12]1[cH:13][c:14]([Cl:15])[cH:16][cH:17][c:18]1[C:19]#[N:20].CC1(C)OB([c:11]2[c:8]([O:9][CH3:10])[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:22][cH:21]2)OC1(C)C>C1COCCO1.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11](-[c:12]2[cH:13][c:14]([Cl:15])[cH:16][cH:17][c:18]2[C:19]#[N:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "q2vwq7rvv27s88h9v02eei80",
"inchikey": "POZAHHUGFZEPTP-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2C#N)c(OC)c1"
},
"children": [
{
"id": "cmisc008e026e19dddc0ljee1",
"routeId": "cmisc008d026c19ddpkgwu21i",
"moleculeId": "zdqdsc24z1k8w0ffm7qt8ztf",
"parentId": "cmisc008e026d19dd8aq1yl1e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08952008B2;0497;1576204\",\"rsmi\":\"Br[c:11]1[c:8]([O:9][CH3:10])[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:22][cH:21]1.CC1(C)OB([B:12]2[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([B:12]2[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]2)[cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "MEPLIXQNGWBVBD-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC)c1"
},
"children": [
{
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"routeId": "cmisc008d026c19ddpkgwu21i",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc008e026e19dddc0ljee1",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc008e026h19ddbv6c4bx6",
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"parentId": "cmisc008e026e19dddc0ljee1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08952008B2;0487;1576201\",\"rsmi\":\"F[c:8]1[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:14][cH:13][c:11]1[Br:12].[OH:9][CH3:10]>CO.O.[Na+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([Br:12])[cH:13][cH:14]1\"}",
"molecule": {
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"inchikey": "YXKNZVOMPQWROS-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(Br)c(OC)c1"
},
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{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08952008B2;0484;1576200\",\"rsmi\":\"Cl[S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([F:9])[c:10]([Br:11])[cH:12][cH:13]1.I[CH2:2][CH3:1]>C1CCOC1.CC(=O)O.NN.O.[Na+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([F:9])[c:10]([Br:11])[cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "UCMNEQPCURNDES-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(Br)c(F)c1"
},
"children": [
{
"id": "cmisc008f026k19ddfba9uf5u",
"routeId": "cmisc008d026c19ddpkgwu21i",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisc008e026i19dduvakl5cp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
},
{
"id": "cmisc008f026l19ddnt2f8mzg",
"routeId": "cmisc008d026c19ddpkgwu21i",
"moleculeId": "e3gd8l5s57kbhnfq2fsrynvy",
"parentId": "cmisc008e026i19dduvakl5cp",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "IZCXVIACMHTZNA-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(Br)c(F)c1"
},
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}
]
},
{
"id": "cmisc008e026j19dd0vex6hwv",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
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}
]
}
]
},
{
"id": "cmisc008e026f19dd8emmfer0",
"routeId": "cmisc008d026c19ddpkgwu21i",
"moleculeId": "i92lk2om3lpquuvykks5wree",
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"metadata": null,
"molecule": {
"id": "i92lk2om3lpquuvykks5wree",
"inchikey": "PEAQTMSQUXACRN-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(Cl)cc1Br"
},
"children": []
}
]
}
}