Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc(F)c(-c2c(F)cc(C3CCOCC3)cc2F)n1
InChiKey
XVPKTWRFQGQKFN-UHFFFAOYSA-N
Route Content Hash
56a349b0e2bb40d28191871fe31222100bf0b9c8796c006ddf9c260a33b0680d
Route Signature
aa7cfef4b66bdeb7634ea47cb53ba7c809ab5e04de58b1070b9aba452037d322
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc088f02mw5idd60vtya0w",
"signature": "aa7cfef4b66bdeb7634ea47cb53ba7c809ab5e04de58b1070b9aba452037d322",
"contentHash": "56a349b0e2bb40d28191871fe31222100bf0b9c8796c006ddf9c260a33b0680d",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc088e02mv5iddj7da6eya",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00565",
"moleculeId": "bea5vvyn9tt8oe5guipbsy81",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "bea5vvyn9tt8oe5guipbsy81",
"inchikey": "XVPKTWRFQGQKFN-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(-c2c(F)cc(C3CCOCC3)cc2F)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc088f02mx5idd5sbdr7q7",
"routeId": "cmisc088f02mw5idd60vtya0w",
"moleculeId": "bea5vvyn9tt8oe5guipbsy81",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150133473A1;0224;1689577\",\"rsmi\":\"Br[c:7]1[n:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:25][cH:24][c:22]1[F:23].CC1(C)OB([c:8]2[c:9]([F:10])[cH:11][c:12]([CH:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[cH:19][c:20]2[F:21])OC1(C)C>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]([CH:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[cH:19][c:20]2[F:21])[c:22]([F:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "bea5vvyn9tt8oe5guipbsy81",
"inchikey": "XVPKTWRFQGQKFN-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(-c2c(F)cc(C3CCOCC3)cc2F)n1"
},
"children": [
{
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"routeId": "cmisc088f02mw5idd60vtya0w",
"moleculeId": "hs5780iieck46qzeaa08ctwc",
"parentId": "cmisc088f02mx5idd5sbdr7q7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150133473A1;0222;1689576\",\"rsmi\":\"CC(C)O[B:5]1[O:4][C:2]([CH3:1])([CH3:3])[C:21]([CH3:22])([CH3:23])[O:20]1.[cH:6]1[c:7]([F:8])[cH:9][c:10]([CH:11]2[CH2:12][CH2:13][O:14][CH2:15][CH2:16]2)[cH:17][c:18]1[F:19]>[Li]CCCC>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([F:8])[cH:9][c:10]([CH:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[cH:17][c:18]2[F:19])[O:20][C:21]1([CH3:22])[CH3:23]\"}",
"molecule": {
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"inchikey": "FFWCSPQPUQIGGH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2c(F)cc(C3CCOCC3)cc2F)OC1(C)C"
},
"children": [
{
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"moleculeId": "d4f5z66c4n489ug0ou9bnvm0",
"parentId": "cmisc088f02my5iddqc7k2neh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d4f5z66c4n489ug0ou9bnvm0",
"inchikey": "MRWWWZLJWNIEEJ-UHFFFAOYSA-N",
"smiles": "CC(C)OB1OC(C)(C)C(C)(C)O1"
},
"children": []
},
{
"id": "cmisc088g02n15idd11vjd9jy",
"routeId": "cmisc088f02mw5idd60vtya0w",
"moleculeId": "oooeozkxndks41z353876qmu",
"parentId": "cmisc088f02my5iddqc7k2neh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150133473A1;0220;1689575\",\"rsmi\":\"[F:1][c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]([C:8]2=[CH:9][CH2:10][O:11][CH2:12][CH2:13]2)[cH:14]1>CO.[Pd]>[F:1][c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]([CH:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[cH:14]1\"}",
"molecule": {
"id": "oooeozkxndks41z353876qmu",
"inchikey": "VKUMFSBGFUBSJK-UHFFFAOYSA-N",
"smiles": "Fc1cc(F)cc(C2CCOCC2)c1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20150133473A1;0217;1689574\",\"rsmi\":\"O[C:8]1([c:7]2[cH:6][c:4]([F:5])[cH:3][c:2]([F:1])[cH:14]2)[CH2:9][CH2:10][O:11][CH2:12][CH2:13]1>C1CCC2=NCCCN2CC1.CS(=O)(=O)Cl.ClCCl>[F:1][c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]([C:8]2=[CH:9][CH2:10][O:11][CH2:12][CH2:13]2)[cH:14]1\"}",
"molecule": {
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"inchikey": "WYZNIZRCXYLWDR-UHFFFAOYSA-N",
"smiles": "Fc1cc(F)cc(C2=CCOCC2)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150133473A1;0215;1689573\",\"rsmi\":\"Br[c:3]1[cH:4][c:5]([F:6])[cH:7][c:8]([F:9])[cH:10]1.[O:1]=[C:2]1[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1>C1CCOC1>[OH:1][C:2]1([c:3]2[cH:4][c:5]([F:6])[cH:7][c:8]([F:9])[cH:10]2)[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1\"}",
"molecule": {
"id": "vbjnv79twk0yr04ydxflcwr7",
"inchikey": "IAOXCRBWNOMXEF-UHFFFAOYSA-N",
"smiles": "OC1(c2cc(F)cc(F)c2)CCOCC1"
},
"children": [
{
"id": "cmisc088h02n95iddhf5bdwi5",
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"isLeaf": true,
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"molecule": {
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"inchikey": "JHLKSIOJYMGSMB-UHFFFAOYSA-N",
"smiles": "Fc1cc(F)cc(Br)c1"
},
"children": []
},
{
"id": "cmisc088h02na5iddus8iesp0",
"routeId": "cmisc088f02mw5idd60vtya0w",
"moleculeId": "ckqq9pvl9rfv6579nqs3svuf",
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"molecule": {
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"smiles": "O=C1CCOCC1"
},
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}
]
}
]
}
]
}
]
},
{
"id": "cmisc088f02mz5iddglzg2uyg",
"routeId": "cmisc088f02mw5idd60vtya0w",
"moleculeId": "qe2sxy8vj0mg333tmt2n61b4",
"parentId": "cmisc088f02mx5idd5sbdr7q7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150133473A1;0177;1689559\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[c:9]([F:10])[cH:11][cH:12]1.[CH3:1][OH:2]>CCOC(C)=O.O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[c:9]([F:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "qe2sxy8vj0mg333tmt2n61b4",
"inchikey": "AYMMPTHLFMQVFH-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(Br)n1"
},
"children": [
{
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
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},
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20150133473A1;0175;1689558\",\"rsmi\":\"O=[Mn](=O)(O)=[O:1].[CH3:2][c:4]1[n:5][c:6]([Br:7])[c:8]([F:9])[cH:10][cH:11]1.[OH2:3]>[K+]>[O:1]=[C:2]([OH:3])[c:4]1[n:5][c:6]([Br:7])[c:8]([F:9])[cH:10][cH:11]1\"}",
"molecule": {
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"smiles": "O=C(O)c1ccc(F)c(Br)n1"
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{
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{
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}
]
}
]
}
]
}
}