Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NC(Cc1ccc(F)cc1)C(O)c1ccc(C(F)(F)F)cc1)c1ccc(F)c2ccccc12
InChiKey
PVNWQDQNLIOXHV-UHFFFAOYSA-N
Route Content Hash
4d5a5c97d1190f730562107763988c5f08785fa4212aa2d07bc925429d327e58
Route Signature
36c8535a4cfce008dc94ccd80354f04374742da029a75f4241780dd506f834e4
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00j103do19ddfr2zye9o",
"signature": "36c8535a4cfce008dc94ccd80354f04374742da029a75f4241780dd506f834e4",
"contentHash": "4d5a5c97d1190f730562107763988c5f08785fa4212aa2d07bc925429d327e58",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0d8o02ada8ddm9b5yytj",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00978",
"moleculeId": "o833ruqnuinmm5519re55jpr",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o833ruqnuinmm5519re55jpr",
"inchikey": "PVNWQDQNLIOXHV-UHFFFAOYSA-N",
"smiles": "O=C(NC(Cc1ccc(F)cc1)C(O)c1ccc(C(F)(F)F)cc1)c1ccc(F)c2ccccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00j203dp19ddjkq67yf8",
"routeId": "cmisc00j103do19ddfr2zye9o",
"moleculeId": "o833ruqnuinmm5519re55jpr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06982348B2;1405;708247\",\"rsmi\":\"O[C:2](=[O:1])[c:25]1[cH:26][cH:27][c:28]([F:29])[c:30]2[cH:31][cH:32][cH:33][cH:34][c:35]12.[NH2:3][CH:4]([CH2:5][c:6]1[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]1)[CH:13]([OH:14])[c:15]1[cH:16][cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]1>CC#N.CCN=C=NCCCN(C)C.Cl.O.On1nnc2ccccc21>[O:1]=[C:2]([NH:3][CH:4]([CH2:5][c:6]1[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]1)[CH:13]([OH:14])[c:15]1[cH:16][cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]1)[c:25]1[cH:26][cH:27][c:28]([F:29])[c:30]2[cH:31][cH:32][cH:33][cH:34][c:35]12\"}",
"molecule": {
"id": "o833ruqnuinmm5519re55jpr",
"inchikey": "PVNWQDQNLIOXHV-UHFFFAOYSA-N",
"smiles": "O=C(NC(Cc1ccc(F)cc1)C(O)c1ccc(C(F)(F)F)cc1)c1ccc(F)c2ccccc12"
},
"children": [
{
"id": "cmisc00j203dq19dd0w3bexmo",
"routeId": "cmisc00j103do19ddfr2zye9o",
"moleculeId": "c7cezg66wsnbol0f1j3z4pnv",
"parentId": "cmisc00j203dp19ddjkq67yf8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06982348B2;1401;708245\",\"rsmi\":\"O=C1[NH:1][CH:2]([CH2:3][c:4]2[cH:5][cH:6][c:7]([F:8])[cH:9][cH:10]2)[CH:11]([c:13]2[cH:14][cH:15][c:16]([C:17]([F:18])([F:19])[F:20])[cH:21][cH:22]2)[O:12]1>CCO.[Na+].O>[NH2:1][CH:2]([CH2:3][c:4]1[cH:5][cH:6][c:7]([F:8])[cH:9][cH:10]1)[CH:11]([OH:12])[c:13]1[cH:14][cH:15][c:16]([C:17]([F:18])([F:19])[F:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "c7cezg66wsnbol0f1j3z4pnv",
"inchikey": "NHHAFJAKHQAFGB-UHFFFAOYSA-N",
"smiles": "NC(Cc1ccc(F)cc1)C(O)c1ccc(C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc00j203ds19dd6f7vhvno",
"routeId": "cmisc00j103do19ddfr2zye9o",
"moleculeId": "xsr44y2tluta3uevu8yflema",
"parentId": "cmisc00j203dq19dd0w3bexmo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06982348B2;1399;708244\",\"rsmi\":\"O[C:2](=[O:1])[CH:4]([CH2:5][c:6]1[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]1)[CH:13]([c:14]1[cH:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]1)[OH:24].[N-]=[N+]=[N:3]P(=O)(c1ccccc1)c1ccccc1>C1CCOC1.CCN(CC)CC.O>[O:1]=[C:2]1[NH:3][CH:4]([CH2:5][c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[CH:13]([c:14]2[cH:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[O:24]1\"}",
"molecule": {
"id": "xsr44y2tluta3uevu8yflema",
"inchikey": "ARNWDDWWKAAMAD-UHFFFAOYSA-N",
"smiles": "O=C1NC(Cc2ccc(F)cc2)C(c2ccc(C(F)(F)F)cc2)O1"
},
"children": [
{
"id": "cmisc00j203dt19ddsbtpt9ta",
"routeId": "cmisc00j103do19ddfr2zye9o",
"moleculeId": "bhnr4q75b5yhxacdmdjjkpjb",
"parentId": "cmisc00j203ds19dd6f7vhvno",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06982348B2;1397;708243\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH:4]([CH2:5][c:6]1[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]1)[CH:13]([OH:14])[c:15]1[cH:16][cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]1>CO.Cl.[Na+].O>[O:1]=[C:2]([OH:3])[CH:4]([CH2:5][c:6]1[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]1)[CH:13]([OH:14])[c:15]1[cH:16][cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]1\"}",
"molecule": {
"id": "bhnr4q75b5yhxacdmdjjkpjb",
"inchikey": "QWCDHYDZQMDZFR-UHFFFAOYSA-N",
"smiles": "O=C(O)C(Cc1ccc(F)cc1)C(O)c1ccc(C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc00j203dv19ddbgshl7ud",
"routeId": "cmisc00j103do19ddfr2zye9o",
"moleculeId": "ff1i0gasuoa9pdptoo9v2xw3",
"parentId": "cmisc00j203dt19ddsbtpt9ta",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06982348B2;1395;708242\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1)[C:15](=[O:16])[c:17]1[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25][cH:26]1>CCOCC.Cl.B.Cl.Cl.[Na+].[Zn+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1)[CH:15]([OH:16])[c:17]1[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "ff1i0gasuoa9pdptoo9v2xw3",
"inchikey": "BNXZNKYIHDHGIK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1ccc(F)cc1)C(O)c1ccc(C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc00j303dw19ddydluuc33",
"routeId": "cmisc00j103do19ddfr2zye9o",
"moleculeId": "kxsxhbizgm2aem9vimvyvktx",
"parentId": "cmisc00j203dv19ddbgshl7ud",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06982348B2;1393;708241\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:15](=[O:16])[c:17]1[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25][cH:26]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1)[C:15](=[O:16])[c:17]1[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "kxsxhbizgm2aem9vimvyvktx",
"inchikey": "YYBKWLPNKVLBQE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1ccc(F)cc1)C(=O)c1ccc(C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc00j303dx19ddmu2ky6nb",
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"parentId": "cmisc00j303dw19ddydluuc33",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jbsc3f9r8enbsyc6y3ml0vho",
"inchikey": "HVHVSJPSNQIPEM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1ccc(C(F)(F)F)cc1"
},
"children": []
},
{
"id": "cmisc00j303dy19ddf2xng9t4",
"routeId": "cmisc00j103do19ddfr2zye9o",
"moleculeId": "dep52i2v5qxw7bys80jvpyq8",
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"template": null,
"metadata": null,
"molecule": {
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"inchikey": "NVNPLEPBDPJYRZ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(CBr)cc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00j203du19ddfic8sicp",
"routeId": "cmisc00j103do19ddfr2zye9o",
"moleculeId": "u4lidylo469izlivzsn079o7",
"parentId": "cmisc00j203ds19dd6f7vhvno",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00j203dr19ddxu8se5e7",
"routeId": "cmisc00j103do19ddfr2zye9o",
"moleculeId": "g713c8njw08n0vdtx388bggn",
"parentId": "cmisc00j203dp19ddjkq67yf8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "DEWIOKQDRWFLFW-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c2ccccc12"
},
"children": []
}
]
}
}