Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CC(=O)c1cc(C)c(F)c([N+](=O)[O-])c1Cl
InChiKey
GGIRJYGNGPVRES-UHFFFAOYSA-N
Route Content Hash
4d0b40f123becdfd280d689cd02d90dc34762da04f1fbd7607e5484022deafb7
Route Signature
2f18fe6944742d4ba0e5bb73534771268e66567dd70cbfa23b07717579cfb5fd
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00it03cf19ddeel3dnsk",
"signature": "2f18fe6944742d4ba0e5bb73534771268e66567dd70cbfa23b07717579cfb5fd",
"contentHash": "4d0b40f123becdfd280d689cd02d90dc34762da04f1fbd7607e5484022deafb7",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0d88027wa8ddfb3hvjad",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00700",
"moleculeId": "mzcuzxdexpq1q5phh9j4s0oy",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mzcuzxdexpq1q5phh9j4s0oy",
"inchikey": "GGIRJYGNGPVRES-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1cc(C)c(F)c([N+](=O)[O-])c1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 5
},
"rootNode": {
"id": "cmisc00it03cg19dd399xf266",
"routeId": "cmisc00it03cf19ddeel3dnsk",
"moleculeId": "mzcuzxdexpq1q5phh9j4s0oy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06136823;;489372\",\"rsmi\":\"O=C(O)[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].O[C:7](=[O:8])[c:9]1[c:10]([Cl:11])[c:12]([N+:13](=[O:14])[O-:15])[c:16]([F:17])[c:18]([CH3:19])[cH:20]1>C1CCOC1.CCO.CN(C)C=O.ClC(Cl)(Cl)Cl.ClCCl.O=C(Cl)C(=O)Cl.[Mg]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[c:9]1[c:10]([Cl:11])[c:12]([N+:13](=[O:14])[O-:15])[c:16]([F:17])[c:18]([CH3:19])[cH:20]1\"}",
"molecule": {
"id": "mzcuzxdexpq1q5phh9j4s0oy",
"inchikey": "GGIRJYGNGPVRES-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1cc(C)c(F)c([N+](=O)[O-])c1Cl"
},
"children": [
{
"id": "cmisc00it03ch19ddirmb9uvy",
"routeId": "cmisc00it03cf19ddeel3dnsk",
"moleculeId": "p8c1ry08lr451cjmvp1g34ou",
"parentId": "cmisc00it03cg19dd399xf266",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p8c1ry08lr451cjmvp1g34ou",
"inchikey": "HGINADPHJQTSKN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)O"
},
"children": []
},
{
"id": "cmisc00iu03ci19ddz3asqb1y",
"routeId": "cmisc00it03cf19ddeel3dnsk",
"moleculeId": "i1gqitwlp1muxqclvcj99ez3",
"parentId": "cmisc00it03cg19dd399xf266",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06136823;;489371\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[c:8]([Cl:9])[cH:10][c:14]1[F:15].O[N+:11](=[O:12])[O-:13]>O=S(=O)(O)O.[K+]>[CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[c:8]([Cl:9])[c:10]([N+:11](=[O:12])[O-:13])[c:14]1[F:15]\"}",
"molecule": {
"id": "i1gqitwlp1muxqclvcj99ez3",
"inchikey": "USHXJAXMOKEHIU-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)c(Cl)c([N+](=O)[O-])c1F"
},
"children": [
{
"id": "cmisc00iu03cj19dd624tzt9w",
"routeId": "cmisc00it03cf19ddeel3dnsk",
"moleculeId": "wn9ljxqm9x0pepa45n2epyp0",
"parentId": "cmisc00iu03ci19ddz3asqb1y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06136823;;489369\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[c:11]([F:12])[cH:10][c:8]1[Cl:9].[C:5](=[O:6])=[O:7]>CCOCC.O.[Li]CCCC>[CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[c:8]([Cl:9])[cH:10][c:11]1[F:12]\"}",
"molecule": {
"id": "wn9ljxqm9x0pepa45n2epyp0",
"inchikey": "MAPVKGJYOAKBDD-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)c(Cl)cc1F"
},
"children": [
{
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"routeId": "cmisc00it03cf19ddeel3dnsk",
"moleculeId": "ptez80ktxn2cfuy8uzm522wh",
"parentId": "cmisc00iu03cj19dd624tzt9w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06136823;;489368\",\"rsmi\":\"N[c:6]1[cH:5][c:3]([F:4])[c:2]([CH3:1])[cH:10][c:8]1[Br:9].[ClH:7]>CC#N.CCCCON=O>[CH3:1][c:2]1[c:3]([F:4])[cH:5][c:6]([Cl:7])[c:8]([Br:9])[cH:10]1\"}",
"molecule": {
"id": "ptez80ktxn2cfuy8uzm522wh",
"inchikey": "DNHPIRQSZOBOQL-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)c(Cl)cc1F"
},
"children": [
{
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"routeId": "cmisc00it03cf19ddeel3dnsk",
"moleculeId": "ctotaybth2ccuefoi28g6lu5",
"parentId": "cmisc00iu03cl19ddrtcobqbj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06136823;;489367\",\"rsmi\":\"O=[N+:7]([O-])[c:6]1[c:4]([Br:5])[cH:3][c:2]([CH3:1])[c:9]([F:10])[cH:8]1>CC(=O)O.[Fe]>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[c:6]([NH2:7])[cH:8][c:9]1[F:10]\"}",
"molecule": {
"id": "ctotaybth2ccuefoi28g6lu5",
"inchikey": "ZHSUEJWJGKIOGI-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)c(N)cc1F"
},
"children": [
{
"id": "cmisc00iu03cp19ddjxafxmsy",
"routeId": "cmisc00it03cf19ddeel3dnsk",
"moleculeId": "jmdc1glxzttk19xv0ix668io",
"parentId": "cmisc00iu03cn19ddbmln9iyd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06136823;;489366\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([F:4])[cH:5][cH:6][c:10]([Br:11])[cH:12]1.O[N+:7](=[O:8])[O-:9]>O=S(=O)(O)O.[K+]>[CH3:1][c:2]1[c:3]([F:4])[cH:5][c:6]([N+:7](=[O:8])[O-:9])[c:10]([Br:11])[cH:12]1\"}",
"molecule": {
"id": "jmdc1glxzttk19xv0ix668io",
"inchikey": "GQKJGQRSKKRVSO-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)c([N+](=O)[O-])cc1F"
},
"children": [
{
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"routeId": "cmisc00it03cf19ddeel3dnsk",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jgu1o3gzud7s6ugzqp1hw10u",
"inchikey": "VXKYOKPNAXNAFU-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)ccc1F"
},
"children": []
},
{
"id": "cmisc00iv03cr19dd3klbeecm",
"routeId": "cmisc00it03cf19ddeel3dnsk",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
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"reactionHash": null,
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"molecule": {
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"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00iu03co19dd84pvu2s2",
"routeId": "cmisc00it03cf19ddeel3dnsk",
"moleculeId": "a928q1fe8egvaewipyehzm4h",
"parentId": "cmisc00iu03cl19ddrtcobqbj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N",
"smiles": "Cl"
},
"children": []
}
]
},
{
"id": "cmisc00iu03cm19ddafd9rpqo",
"routeId": "cmisc00it03cf19ddeel3dnsk",
"moleculeId": "jb21py9e5oqxathkgo36y0v8",
"parentId": "cmisc00iu03cj19dd624tzt9w",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
"smiles": "O=C=O"
},
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}
]
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{
"id": "cmisc00iu03ck19dd9f675sd5",
"routeId": "cmisc00it03cf19ddeel3dnsk",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc00iu03ci19ddz3asqb1y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
}