Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(=O)OC)c1
InChiKey
ZGCKGVWSUWDPFV-UHFFFAOYSA-N
Route Signature
df35d3387a37515422cf9f961eec7ace03366da0454d997c7404245f5660d28a
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0g1101sybodd78enm690",
"signature": "d0f88a7542ae339b7525ffa82e5f6c1b35f32fda7139ede752ac776244ac93aa",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0g0u01s6boddt3ht3igi",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02062",
"moleculeId": "gy7hvwr00vynkxjiq2s2xke5",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "gy7hvwr00vynkxjiq2s2xke5",
"inchikey": "ZGCKGVWSUWDPFV-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(=O)OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 6
},
"rootNode": {
"id": "cmisc0g1101szboddj400cc70",
"routeId": "cmisc0g1101sybodd78enm690",
"moleculeId": "gy7hvwr00vynkxjiq2s2xke5",
"parentId": null,
"reactionStepId": "iiss2gjtlxvyy9irarr9ghsi",
"isLeaf": false,
"molecule": {
"id": "gy7hvwr00vynkxjiq2s2xke5",
"inchikey": "ZGCKGVWSUWDPFV-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(=O)OC)c1"
},
"reactionStep": {
"id": "iiss2gjtlxvyy9irarr9ghsi",
"reactionHash": "4a349912fb3a071172444baf781121cca18accd4a8068f987241cbacc77e4a62",
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0643;1383996\",\"rsmi\":\"Cl[C:24](=[O:25])[O:26][CH3:27].[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[c:12](-[c:13]2[c:14]([CH2:15][NH:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:28][c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]2)[cH:36]1>>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[c:12](-[c:13]2[c:14]([CH2:15][N:16]([CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[C:24](=[O:25])[O:26][CH3:27])[cH:28][c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]2)[cH:36]1\"}"
},
"children": [
{
"id": "cmisc0g1101t0boddeswtulf3",
"routeId": "cmisc0g1101sybodd78enm690",
"moleculeId": "uazzvm4tyms8orcqclmia89d",
"parentId": "cmisc0g1101szboddj400cc70",
"reactionStepId": "nsr3tcces2gt7r7q80t8zyvd",
"isLeaf": false,
"molecule": {
"id": "uazzvm4tyms8orcqclmia89d",
"inchikey": "GLVNXYQFHPAJFC-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CNCc2ccccc2)c1"
},
"reactionStep": {
"id": "nsr3tcces2gt7r7q80t8zyvd",
"reactionHash": "22d5c7d13b06bf06b245f073636150068214cb65934208ae64561849f03762c2",
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0621;1383984\",\"rsmi\":\"O=[CH:15][c:14]1[c:13](-[c:12]2[c:9]([O:10][CH3:11])[cH:8][cH:7][c:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:32]2)[cH:31][cH:30][c:25]([C:26]([F:27])([F:28])[F:29])[cH:24]1.[NH2:16][CH2:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[c:12](-[c:13]2[c:14]([CH2:15][NH:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:24][c:25]([C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]2)[cH:32]1\"}"
},
"children": [
{
"id": "cmisc0g1201t2bodda0vz8b34",
"routeId": "cmisc0g1101sybodd78enm690",
"moleculeId": "scuhpndx94kw11ec8ev0zmbh",
"parentId": "cmisc0g1101t0boddeswtulf3",
"reactionStepId": "x2ecvxuy6cmyt20skczbwlbu",
"isLeaf": false,
"molecule": {
"id": "scuhpndx94kw11ec8ev0zmbh",
"inchikey": "LMXMLQBNMPQWSL-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2C=O)c1"
},
"reactionStep": {
"id": "x2ecvxuy6cmyt20skczbwlbu",
"reactionHash": "c1f73d1473293cd0b6ebe551aef18ecd27f6b1bf6eeb2c5c6ee1dd9aebb332d8",
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0544;1383948\",\"rsmi\":\"Br[c:13]1[c:14]([CH:15]=[O:16])[cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]1.CC1(C)OB([c:12]2[c:9]([O:10][CH3:11])[cH:8][cH:7][c:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:25]2)OC1(C)C>COCCOC.ClCCl.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[c:12](-[c:13]2[c:14]([CH:15]=[O:16])[cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]2)[cH:25]1\"}"
},
"children": [
{
"id": "cmisc0g1201t4boddah1kbc6m",
"routeId": "cmisc0g1101sybodd78enm690",
"moleculeId": "sgasqmfbirflpuftzcby2lxa",
"parentId": "cmisc0g1201t2bodda0vz8b34",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sgasqmfbirflpuftzcby2lxa",
"inchikey": "MNYSQPXCOWTNQR-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0g1201t5bodd86hjhspw",
"routeId": "cmisc0g1101sybodd78enm690",
"moleculeId": "ha7qr8eaoxuvg3kirkw9m0uo",
"parentId": "cmisc0g1201t2bodda0vz8b34",
"reactionStepId": "d6uu3wwr6pqssetj7yyh7crb",
"isLeaf": false,
"molecule": {
"id": "ha7qr8eaoxuvg3kirkw9m0uo",
"inchikey": "CSOBJYGHQOLWOD-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(C(F)(F)F)ccc1Br"
},
"reactionStep": {
"id": "d6uu3wwr6pqssetj7yyh7crb",
"reactionHash": "32cb24024f081434f9468b38cdf55cb853e6ba7e2815d62035fd979abf6600bf",
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0543;1383947\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13]1>CC#N.CCC[N+](CCC)(CCC)CCC.C[N+]1([O-])CCOCC1.ClCCl.O=[Ru](=O)(=O)O>[O:1]=[CH:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13]1\"}"
},
"children": [
{
"id": "cmisc0g1201t6boddbts5fvlk",
"routeId": "cmisc0g1101sybodd78enm690",
"moleculeId": "gccduz7718nq3j37sv7gr0rm",
"parentId": "cmisc0g1201t5bodd86hjhspw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gccduz7718nq3j37sv7gr0rm",
"inchikey": "RXASTJJSPATSHH-UHFFFAOYSA-N",
"smiles": "OCc1cc(C(F)(F)F)ccc1Br"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0g1201t3bodd6leieede",
"routeId": "cmisc0g1101sybodd78enm690",
"moleculeId": "tmnf7i18gxsxssjvvebn0q43",
"parentId": "cmisc0g1101t0boddeswtulf3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tmnf7i18gxsxssjvvebn0q43",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0g1201t1bodd1uogx2ls",
"routeId": "cmisc0g1101sybodd78enm690",
"moleculeId": "jacc2bveowej9u85f56zqnhi",
"parentId": "cmisc0g1101szboddj400cc70",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jacc2bveowej9u85f56zqnhi",
"inchikey": "XMJHPCRAQCTCFT-UHFFFAOYSA-N",
"smiles": "COC(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
}
}