Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)OC(=O)c1cccc(C#Cc2ccc(CC(=O)O)c(F)c2)c1
InChiKey
OABAMFBEZKBFBO-UHFFFAOYSA-N
Route Content Hash
576fd90f0a56c6d976b0188eb99c23314c705f1d3fef647e375299cabc08027e
Route Signature
87879701d54be6f50312ceb3323a9cfc7b374237d0fbe101840fd64056cc9a32
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0akh02i97qddos01umti",
"signature": "87879701d54be6f50312ceb3323a9cfc7b374237d0fbe101840fd64056cc9a32",
"contentHash": "576fd90f0a56c6d976b0188eb99c23314c705f1d3fef647e375299cabc08027e",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0akh02i87qddwqhvai93",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03818",
"moleculeId": "rvqtb8g96m3vqysndklchg6p",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rvqtb8g96m3vqysndklchg6p",
"inchikey": "OABAMFBEZKBFBO-UHFFFAOYSA-N",
"smiles": "CC(C)OC(=O)c1cccc(C#Cc2ccc(CC(=O)O)c(F)c2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aki02ia7qddyi1f2usk",
"routeId": "cmisc0akh02i97qddos01umti",
"moleculeId": "rvqtb8g96m3vqysndklchg6p",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07638648B2;0753;947637\",\"rsmi\":\"CC[O:20][C:18]([CH2:17][c:16]1[c:14]([F:15])[cH:13][c:12]([C:11]#[C:10][c:9]2[cH:8][c:7]([C:5]([O:4][CH:2]([CH3:1])[CH3:3])=[O:6])[cH:25][cH:24][cH:23]2)[cH:22][cH:21]1)=[O:19]>C1CCOC1.CC(C)O.[Li+].O>[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[c:7]1[cH:8][c:9]([C:10]#[C:11][c:12]2[cH:13][c:14]([F:15])[c:16]([CH2:17][C:18](=[O:19])[OH:20])[cH:21][cH:22]2)[cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "rvqtb8g96m3vqysndklchg6p",
"inchikey": "OABAMFBEZKBFBO-UHFFFAOYSA-N",
"smiles": "CC(C)OC(=O)c1cccc(C#Cc2ccc(CC(=O)O)c(F)c2)c1"
},
"children": [
{
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"routeId": "cmisc0akh02i97qddos01umti",
"moleculeId": "iygseiiugwfdq1chlnfz29or",
"parentId": "cmisc0aki02ia7qddyi1f2usk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07638648B2;0751;947636\",\"rsmi\":\"I[c:11]1[cH:10][c:8]([F:9])[c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:27][cH:26]1.[CH:12]#[C:13][c:14]1[cH:15][cH:16][cH:17][c:18]([C:19](=[O:20])[O:21][CH:22]([CH3:23])[CH3:24])[cH:25]1>CCCCCC.CCN(CC)CC.CCOC(C)=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[c:8]([F:9])[cH:10][c:11]([C:12]#[C:13][c:14]2[cH:15][cH:16][cH:17][c:18]([C:19](=[O:20])[O:21][CH:22]([CH3:23])[CH3:24])[cH:25]2)[cH:26][cH:27]1\"}",
"molecule": {
"id": "iygseiiugwfdq1chlnfz29or",
"inchikey": "RPTRPUYGOBJYQR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(C#Cc2cccc(C(=O)OC(C)C)c2)cc1F"
},
"children": [
{
"id": "cmisc0aki02ic7qddoqthi1m7",
"routeId": "cmisc0akh02i97qddos01umti",
"moleculeId": "jrl2pcx7sp8o159ugsrpibps",
"parentId": "cmisc0aki02ib7qddgywzfqfk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07638648B2;0749;947635\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[O:10][CH:11]([CH3:12])[CH3:13])[cH:14]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.O.F>[CH:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[O:10][CH:11]([CH3:12])[CH3:13])[cH:14]1\"}",
"molecule": {
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"inchikey": "AQXHFARZJSMEMJ-UHFFFAOYSA-N",
"smiles": "C#Cc1cccc(C(=O)OC(C)C)c1"
},
"children": [
{
"id": "cmisc0aki02ie7qddezjotc15",
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"parentId": "cmisc0aki02ic7qddoqthi1m7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07638648B2;0746;947634\",\"rsmi\":\"Br[c:9]1[cH:8][c:7]([C:5]([O:4][CH:2]([CH3:1])[CH3:3])=[O:6])[cH:18][cH:17][cH:16]1.[CH:10]#[C:11][Si:12]([CH3:13])([CH3:14])[CH3:15]>CCCCCC.CCN(CC)CC.CCOC(C)=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[c:7]1[cH:8][c:9]([C:10]#[C:11][Si:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "ZBAXIESNXZNCDJ-UHFFFAOYSA-N",
"smiles": "CC(C)OC(=O)c1cccc(C#C[Si](C)(C)C)c1"
},
"children": [
{
"id": "cmisc0aki02if7qdd1pmvsm1f",
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"moleculeId": "cssxldth70rl6oepzax0zncs",
"parentId": "cmisc0aki02ie7qddezjotc15",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cssxldth70rl6oepzax0zncs",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"children": []
},
{
"id": "cmisc0aki02ig7qdd60yl86r2",
"routeId": "cmisc0akh02i97qddos01umti",
"moleculeId": "ixzbxquijysvp6eygjnjvki3",
"parentId": "cmisc0aki02ie7qddezjotc15",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07638648B2;0743;947633\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[cH:8][c:9]([Br:10])[cH:11][cH:12][cH:13]1.[CH3:1][CH:2]([CH3:3])[OH:4]>O.O=S(=O)(O)O>[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[c:7]1[cH:8][c:9]([Br:10])[cH:11][cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "XITGBNKZHSGOJC-UHFFFAOYSA-N",
"smiles": "CC(C)OC(=O)c1cccc(Br)c1"
},
"children": [
{
"id": "cmisc0akj02ih7qdd4ple7fbg",
"routeId": "cmisc0akh02i97qddos01umti",
"moleculeId": "guiq4uormtv4ipif7d8q3r7y",
"parentId": "cmisc0aki02ig7qdd60yl86r2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "guiq4uormtv4ipif7d8q3r7y",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"children": []
},
{
"id": "cmisc0akj02ii7qdd7dylq9pz",
"routeId": "cmisc0akh02i97qddos01umti",
"moleculeId": "x3opygvxjh5fxr3q0tptd9r3",
"parentId": "cmisc0aki02ig7qdd60yl86r2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "VOIZNVUXCQLQHS-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cccc(Br)c1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0aki02id7qddg81rzjph",
"routeId": "cmisc0akh02i97qddos01umti",
"moleculeId": "s1dqywajubotwrhwovjk40xv",
"parentId": "cmisc0aki02ib7qddgywzfqfk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "ZINVXYJYHMFSCJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(I)cc1F"
},
"children": []
}
]
}
]
}
}