Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChiKey
SLZMSQVOFUEICR-UHFFFAOYSA-N
Route Signature
4993b6d07ed8ea989f47065e8d7e84d7b6b97f081d8b344cdee47e50f53ed218
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0atu03jr7qddi08o5ijd",
"signature": "4993b6d07ed8ea989f47065e8d7e84d7b6b97f081d8b344cdee47e50f53ed218",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0atu03jq7qddr5r2qw9h",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01219",
"moleculeId": "tb7okonxluqb89jpurdawcmn",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tb7okonxluqb89jpurdawcmn",
"inchikey": "SLZMSQVOFUEICR-UHFFFAOYSA-N",
"smiles": "C#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0atv03js7qdd5c9kvej4",
"routeId": "cmisc0atu03jr7qddi08o5ijd",
"moleculeId": "tb7okonxluqb89jpurdawcmn",
"parentId": null,
"reactionStepId": "tfwndy8944qfglgg44j7u1xw",
"isLeaf": false,
"molecule": {
"id": "tb7okonxluqb89jpurdawcmn",
"inchikey": "SLZMSQVOFUEICR-UHFFFAOYSA-N",
"smiles": "C#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2"
},
"reactionStep": {
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"reactionHash": "2d39057a618243f6e9773a20d2eff9c79747fc7bfc200ffc4ac247e2bba6d808",
"template": null,
"metadata": "{\"ID\":\"US20140107149A1;0189;1514606\",\"rsmi\":\"O[C:9](=[O:10])[c:11]1[c:12]2[c:16]([c:17]([C:18]3=[N:19][O:20][C:21]([c:22]4[cH:23][c:24]([Cl:25])[c:26]([F:27])[c:28]([Cl:29])[cH:30]4)([C:31]([F:32])([F:33])[F:34])[CH2:35]3)[s:36]1)[CH2:15][CH2:14][CH2:13]2.[CH:1]#[C:2][CH2:3][NH:4][C:5](=[O:6])[CH2:7][NH2:8]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.Cl.ClCCl.F[PH](F)(F)(F)(F)F>[CH:1]#[C:2][CH2:3][NH:4][C:5](=[O:6])[CH2:7][NH:8][C:9](=[O:10])[c:11]1[c:12]2[c:16]([c:17]([C:18]3=[N:19][O:20][C:21]([c:22]4[cH:23][c:24]([Cl:25])[c:26]([F:27])[c:28]([Cl:29])[cH:30]4)([C:31]([F:32])([F:33])[F:34])[CH2:35]3)[s:36]1)[CH2:15][CH2:14][CH2:13]2\"}"
},
"children": [
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"isLeaf": true,
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{
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},
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"template": null,
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},
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},
"children": [
{
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"smiles": "COC(=O)c1sc(C(=O)C=C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)c2c1CCC2"
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"metadata": "{\"ID\":\"US20140107149A1;0144;1514598\",\"rsmi\":\"O[C:15]([CH2:14][C:12]([c:11]1[c:10]2[c:6]([c:5]([C:3]([O:2][CH3:1])=[O:4])[s:29]1)[CH2:7][CH2:8][CH2:9]2)=[O:13])([c:16]1[cH:17][c:18]([Cl:19])[c:20]([F:21])[c:22]([Cl:23])[cH:24]1)[C:25]([F:26])([F:27])[F:28]>ClCCl.O=S(Cl)Cl.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[c:10]([c:11]([C:12](=[O:13])[CH:14]=[C:15]([c:16]3[cH:17][c:18]([Cl:19])[c:20]([F:21])[c:22]([Cl:23])[cH:24]3)[C:25]([F:26])([F:27])[F:28])[s:29]1)[CH2:9][CH2:8][CH2:7]2\"}"
},
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"metadata": "{\"ID\":\"US20140107149A1;0142;1514597\",\"rsmi\":\"[C:15](=[O:16])([c:17]1[cH:18][c:19]([Cl:20])[c:21]([F:22])[c:23]([Cl:24])[cH:25]1)[C:26]([F:27])([F:28])[F:29].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[c:10]([c:11]([C:12](=[O:13])[CH3:14])[s:30]1)[CH2:9][CH2:8][CH2:7]2>C1CCOC1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[c:10]([c:11]([C:12](=[O:13])[CH2:14][C:15]([OH:16])([c:17]3[cH:18][c:19]([Cl:20])[c:21]([F:22])[c:23]([Cl:24])[cH:25]3)[C:26]([F:27])([F:28])[F:29])[s:30]1)[CH2:9][CH2:8][CH2:7]2\"}"
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{
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{
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}
}