Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1nc2cccnc2n1C1CCC(Nc2nc3ccccc3[nH]2)CC1
InChiKey
UPHMVCMAAAVIEB-UHFFFAOYSA-N
Route Content Hash
276fe7ad9c39afaa0ba5a3354d62b080c88bd4e51b5edfc5e126dd2f18ab2cf4
Route Signature
069212afbb61ec2cc373826969929d5195f2130e2c5147b397ca4ebfc50b8da9
Synthesis route with 4 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc000x01du19ddtejh6ve6",
"signature": "069212afbb61ec2cc373826969929d5195f2130e2c5147b397ca4ebfc50b8da9",
"contentHash": "276fe7ad9c39afaa0ba5a3354d62b080c88bd4e51b5edfc5e126dd2f18ab2cf4",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cx900via8ddgabdy4cb",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07373",
"moleculeId": "pedeyzsla4xmyg3ssruusg7y",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pedeyzsla4xmyg3ssruusg7y",
"inchikey": "UPHMVCMAAAVIEB-UHFFFAOYSA-N",
"smiles": "COc1nc2cccnc2n1C1CCC(Nc2nc3ccccc3[nH]2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000x01dv19dds085my8q",
"routeId": "cmisc000x01du19ddtejh6ve6",
"moleculeId": "pedeyzsla4xmyg3ssruusg7y",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225552A1;0833;1413629\",\"rsmi\":\"CO[C:3](OC)(OC)[O:2][CH3:1].[NH2:4][c:5]1[cH:6][cH:7][cH:8][n:9][c:10]1[NH:11][CH:12]1[CH2:13][CH2:14][CH:15]([NH:16][c:17]2[n:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[nH:25]2)[CH2:26][CH2:27]1>CCC(=O)O>[CH3:1][O:2][c:3]1[n:4][c:5]2[cH:6][cH:7][cH:8][n:9][c:10]2[n:11]1[CH:12]1[CH2:13][CH2:14][CH:15]([NH:16][c:17]2[n:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[nH:25]2)[CH2:26][CH2:27]1\"}",
"molecule": {
"id": "pedeyzsla4xmyg3ssruusg7y",
"inchikey": "UPHMVCMAAAVIEB-UHFFFAOYSA-N",
"smiles": "COc1nc2cccnc2n1C1CCC(Nc2nc3ccccc3[nH]2)CC1"
},
"children": [
{
"id": "cmisc000x01dw19ddjbmeh94u",
"routeId": "cmisc000x01du19ddtejh6ve6",
"moleculeId": "oevama7gfu2tmuae8ey9mkpu",
"parentId": "cmisc000x01dv19dds085my8q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oevama7gfu2tmuae8ey9mkpu",
"inchikey": "AHJWSRRHTXRLAQ-UHFFFAOYSA-N",
"smiles": "COC(OC)(OC)OC"
},
"children": []
},
{
"id": "cmisc000x01dx19dd4bt20lms",
"routeId": "cmisc000x01du19ddtejh6ve6",
"moleculeId": "shzjsvar81imlgon8lsxwq0c",
"parentId": "cmisc000x01dv19dds085my8q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225552A1;0832;1413628\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][cH:5][n:6][c:7]1[NH:8][CH:9]1[CH2:10][CH2:11][CH:12]([NH:13][c:14]2[n:15][c:16]3[c:17]([cH:18][cH:19][cH:20][cH:21]3)[nH:22]2)[CH2:23][CH2:24]1>CO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][cH:5][n:6][c:7]1[NH:8][CH:9]1[CH2:10][CH2:11][CH:12]([NH:13][c:14]2[n:15][c:16]3[c:17]([cH:18][cH:19][cH:20][cH:21]3)[nH:22]2)[CH2:23][CH2:24]1\"}",
"molecule": {
"id": "shzjsvar81imlgon8lsxwq0c",
"inchikey": "PMDXAMFBRDFJIU-UHFFFAOYSA-N",
"smiles": "Nc1cccnc1NC1CCC(Nc2nc3ccccc3[nH]2)CC1"
},
"children": [
{
"id": "cmisc000y01dy19ddai355lo2",
"routeId": "cmisc000x01du19ddtejh6ve6",
"moleculeId": "kiianwshzmlp3mzoaf3z4333",
"parentId": "cmisc000x01dx19dd4bt20lms",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225552A1;0831;1413627\",\"rsmi\":\"Cl[c:16]1[n:17][c:18]2[c:19]([cH:20][cH:21][cH:22][cH:23]2)[nH:24]1.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][n:8][c:9]1[NH:10][CH:11]1[CH2:12][CH2:13][CH:14]([NH2:15])[CH2:25][CH2:26]1>CN1CCCC1=O.O>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][n:8][c:9]1[NH:10][CH:11]1[CH2:12][CH2:13][CH:14]([NH:15][c:16]2[n:17][c:18]3[c:19]([cH:20][cH:21][cH:22][cH:23]3)[nH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "kiianwshzmlp3mzoaf3z4333",
"inchikey": "DYYVTGRHUZFMSH-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccnc1NC1CCC(Nc2nc3ccccc3[nH]2)CC1"
},
"children": [
{
"id": "cmisc000y01dz19dd4yljd5g3",
"routeId": "cmisc000x01du19ddtejh6ve6",
"moleculeId": "onhrlevsgb346mnkot0q0j0v",
"parentId": "cmisc000y01dy19ddai355lo2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "onhrlevsgb346mnkot0q0j0v",
"inchikey": "AYPSHJCKSDNETA-UHFFFAOYSA-N",
"smiles": "Clc1nc2ccccc2[nH]1"
},
"children": []
},
{
"id": "cmisc000y01e019dd5w018fst",
"routeId": "cmisc000x01du19ddtejh6ve6",
"moleculeId": "daqhl9svpyb54fcfpqzaorr1",
"parentId": "cmisc000y01dy19ddai355lo2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225552A1;0830;1413626\",\"rsmi\":\"Cl[c:7]1[n:8][cH:9][cH:10][cH:11][c:12]1[N+:13](=[O:14])[O-:15].[NH2:1][CH:2]1[CH2:3][CH2:4][CH:5]([NH2:6])[CH2:16][CH2:17]1>CN(C)C=O.O.O=C(O)O.[Na+].[Na+]>[NH2:1][CH:2]1[CH2:3][CH2:4][CH:5]([NH:6][c:7]2[n:8][cH:9][cH:10][cH:11][c:12]2[N+:13](=[O:14])[O-:15])[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "daqhl9svpyb54fcfpqzaorr1",
"inchikey": "GYJHRMMXWORSNJ-UHFFFAOYSA-N",
"smiles": "NC1CCC(Nc2ncccc2[N+](=O)[O-])CC1"
},
"children": [
{
"id": "cmisc000y01e119dd514tmkg3",
"routeId": "cmisc000x01du19ddtejh6ve6",
"moleculeId": "g3wow22h0f1vhh67oqaf6to0",
"parentId": "cmisc000y01e019dd5w018fst",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g3wow22h0f1vhh67oqaf6to0",
"inchikey": "VKIRRGRTJUUZHS-UHFFFAOYSA-N",
"smiles": "NC1CCC(N)CC1"
},
"children": []
},
{
"id": "cmisc000y01e219ddwe4tl3b4",
"routeId": "cmisc000x01du19ddtejh6ve6",
"moleculeId": "gy9uwvpwv59i8azyj3los40b",
"parentId": "cmisc000y01e019dd5w018fst",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gy9uwvpwv59i8azyj3los40b",
"inchikey": "UUOLETYDNTVQDY-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccnc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}