Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC1(C)CCC(=O)CC1
InChiKey
ZVHTXAFKEOHDMR-UHFFFAOYSA-N
Route Signature
87990cd5e74bbc380d830ffcfa58739407ad47355317999ed86d68f7a0374fe9
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc000f01bx19dd53gyjxho",
"signature": "87990cd5e74bbc380d830ffcfa58739407ad47355317999ed86d68f7a0374fe9",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc000f01bw19ddeqlfngvi",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-05615",
"moleculeId": "n16sp6sx5mf54yy7qd3nbrm6",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "n16sp6sx5mf54yy7qd3nbrm6",
"inchikey": "ZVHTXAFKEOHDMR-UHFFFAOYSA-N",
"smiles": "COC1(C)CCC(=O)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000f01by19ddb5on35b6",
"routeId": "cmisc000f01bx19dd53gyjxho",
"moleculeId": "n16sp6sx5mf54yy7qd3nbrm6",
"parentId": null,
"reactionStepId": "dr3ux0ojeyl9apma1s2g9tf2",
"isLeaf": false,
"molecule": {
"id": "n16sp6sx5mf54yy7qd3nbrm6",
"inchikey": "ZVHTXAFKEOHDMR-UHFFFAOYSA-N",
"smiles": "COC1(C)CCC(=O)CC1"
},
"reactionStep": {
"id": "dr3ux0ojeyl9apma1s2g9tf2",
"reactionHash": "f2fab71ccbbdce7b78194967cbfee2986f197414fd939fe4973c52b7d9d1d21b",
"template": null,
"metadata": "{\"ID\":\"US20160039783A1;1070;1834788\",\"rsmi\":\"C1C[O:8][C:7]2(O1)[CH2:6][CH2:5][C:3]([O:2][CH3:1])([CH3:4])[CH2:10][CH2:9]2>C1CCOC1.Cl.O.[Na+].O>[CH3:1][O:2][C:3]1([CH3:4])[CH2:5][CH2:6][C:7](=[O:8])[CH2:9][CH2:10]1\"}"
},
"children": [
{
"id": "cmisc000g01bz19dddok74n8j",
"routeId": "cmisc000f01bx19dd53gyjxho",
"moleculeId": "oxvroqw3qj1i1y97r7w8sqsr",
"parentId": "cmisc000f01by19ddb5on35b6",
"reactionStepId": "eecdwqcd9czr81plif5e4be3",
"isLeaf": false,
"molecule": {
"id": "oxvroqw3qj1i1y97r7w8sqsr",
"inchikey": "KWYNCKLAXAXGPB-UHFFFAOYSA-N",
"smiles": "COC1(C)CCC2(CC1)OCCO2"
},
"reactionStep": {
"id": "eecdwqcd9czr81plif5e4be3",
"reactionHash": "ef5a11be611fd6dab78fbfc76d6c6fbf1fbcc50b1f46fdb6dfa6a5878f975dd9",
"template": null,
"metadata": "{\"ID\":\"US20160039783A1;1068;1834787\",\"rsmi\":\"I[CH3:1].[OH:2][C:3]1([CH3:4])[CH2:5][CH2:6][C:7]2([CH2:8][CH2:9]1)[O:10][CH2:11][CH2:12][O:13]2>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][C:3]1([CH3:4])[CH2:5][CH2:6][C:7]2([CH2:8][CH2:9]1)[O:10][CH2:11][CH2:12][O:13]2\"}"
},
"children": [
{
"id": "cmisc000g01c019dd0n0cl2xg",
"routeId": "cmisc000f01bx19dd53gyjxho",
"moleculeId": "a22u0ffvyimc14xrnmcy1dx3",
"parentId": "cmisc000g01bz19dddok74n8j",
"reactionStepId": "y85kvbdrt8v5655eppj4paug",
"isLeaf": false,
"molecule": {
"id": "a22u0ffvyimc14xrnmcy1dx3",
"inchikey": "AAYZDXMYYIJKLR-UHFFFAOYSA-N",
"smiles": "CC1(O)CCC2(CC1)OCCO2"
},
"reactionStep": {
"id": "y85kvbdrt8v5655eppj4paug",
"reactionHash": "97300235398b7058f6b75f6eeab2aac196aba8a51cd14d40431b6e0b04a17cef",
"template": null,
"metadata": "{\"ID\":\"US20160039783A1;1066;1834786\",\"rsmi\":\"Br[Mg][CH3:1].[C:2]1(=[O:3])[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2>C1CCOC1.CCOC(C)=O.C[Mg]Br.Cc1ccccc1.Cl.N>[CH3:1][C:2]1([OH:3])[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2\"}"
},
"children": [
{
"id": "cmisc000g01c219ddssqtcxsa",
"routeId": "cmisc000f01bx19dd53gyjxho",
"moleculeId": "ep4xwpmjbo3ixvsazte14b2p",
"parentId": "cmisc000g01c019dd0n0cl2xg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ep4xwpmjbo3ixvsazte14b2p",
"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc000g01c319ddoxzedz8j",
"routeId": "cmisc000f01bx19dd53gyjxho",
"moleculeId": "g3vps7vhn9wdjxua1bzqf7fl",
"parentId": "cmisc000g01c019dd0n0cl2xg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "g3vps7vhn9wdjxua1bzqf7fl",
"inchikey": "VKRKCBWIVLSRBJ-UHFFFAOYSA-N",
"smiles": "O=C1CCC2(CC1)OCCO2"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc000g01c119dd1d5trl9s",
"routeId": "cmisc000f01bx19dd53gyjxho",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc000g01bz19dddok74n8j",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}