Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCNC(=O)COc1c(-c2ccc3c(c2)CNC3=O)ccc(OC(F)F)c1OC
InChiKey
FPBRXXOGNMLHSF-UHFFFAOYSA-N
Route Content Hash
8c9276cb33cc0887734fcb07870f941388c4443ee606a22d47f163ad596bc855
Route Signature
b40e39d24e13e03d33e165eb69523ae2288cd44bf999fa5e5aaf7c7c58a9ce30
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b2204h27qddy2nciky2",
"signature": "b40e39d24e13e03d33e165eb69523ae2288cd44bf999fa5e5aaf7c7c58a9ce30",
"contentHash": "8c9276cb33cc0887734fcb07870f941388c4443ee606a22d47f163ad596bc855",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b2204h17qdd4nn7qlix",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00358",
"moleculeId": "dh5iqnt90ssettgbwxz3dsy8",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dh5iqnt90ssettgbwxz3dsy8",
"inchikey": "FPBRXXOGNMLHSF-UHFFFAOYSA-N",
"smiles": "CCCNC(=O)COc1c(-c2ccc3c(c2)CNC3=O)ccc(OC(F)F)c1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b2304h37qddr9brsrmz",
"routeId": "cmisc0b2204h27qddy2nciky2",
"moleculeId": "dh5iqnt90ssettgbwxz3dsy8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09051290B2;1023;1626544\",\"rsmi\":\"Br[c:20]1[c:9]([O:8][CH2:7][C:5]([NH:4][CH2:3][CH2:2][CH3:1])=[O:6])[c:10]([O:11][CH3:12])[c:13]([O:14][CH:15]([F:16])[F:17])[cH:18][cH:19]1.CC1(C)OB([c:21]2[cH:22][cH:23][c:24]3[c:29]([cH:30]2)[CH2:28][NH:27][C:25]3=[O:26])OC1(C)C>CN(C)C=O.O=C(O)O.[Cs+].[Cs+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[CH2:7][O:8][c:9]1[c:10]([O:11][CH3:12])[c:13]([O:14][CH:15]([F:16])[F:17])[cH:18][cH:19][c:20]1-[c:21]1[cH:22][cH:23][c:24]2[c:29]([cH:30]1)[CH2:28][NH:27][C:25]2=[O:26]\"}",
"molecule": {
"id": "dh5iqnt90ssettgbwxz3dsy8",
"inchikey": "FPBRXXOGNMLHSF-UHFFFAOYSA-N",
"smiles": "CCCNC(=O)COc1c(-c2ccc3c(c2)CNC3=O)ccc(OC(F)F)c1OC"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "CLACMCLRELMFLJ-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3c(c2)CNC3=O)OC1(C)C"
},
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},
{
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"metadata": "{\"ID\":\"US09051290B2;1022;1626543\",\"rsmi\":\"O[C:5](=[O:6])[CH2:7][O:8][c:9]1[c:10]([O:11][CH3:12])[c:13]([O:14][CH:15]([F:16])[F:17])[cH:18][cH:19][c:20]1[Br:21].[CH3:1][CH2:2][CH2:3][NH2:4]>CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.ClCCl.O.On1nnc2ccccc21>[CH3:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[CH2:7][O:8][c:9]1[c:10]([O:11][CH3:12])[c:13]([O:14][CH:15]([F:16])[F:17])[cH:18][cH:19][c:20]1[Br:21]\"}",
"molecule": {
"id": "nyd1gpbu8jlypszcec30d6sg",
"inchikey": "LGLDCZOPDNQVNF-UHFFFAOYSA-N",
"smiles": "CCCNC(=O)COc1c(Br)ccc(OC(F)F)c1OC"
},
"children": [
{
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"molecule": {
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"smiles": "CCCN"
},
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},
{
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"metadata": "{\"ID\":\"US09051290B2;1021;1626542\",\"rsmi\":\"CC[O:9][C:7]([CH2:6][O:5][c:4]1[c:3]([O:2][CH3:1])[c:14]([O:15][CH:16]([F:17])[F:18])[cH:13][cH:12][c:10]1[Br:11])=[O:8]>C1CCOC1.O.[Li+].O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][C:7](=[O:8])[OH:9])[c:10]([Br:11])[cH:12][cH:13][c:14]1[O:15][CH:16]([F:17])[F:18]\"}",
"molecule": {
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"inchikey": "TZMNBTSWHWYOGK-UHFFFAOYSA-N",
"smiles": "COc1c(OC(F)F)ccc(Br)c1OCC(=O)O"
},
"children": [
{
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"metadata": "{\"ID\":\"US09051290B2;1020;1626541\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([O:10][CH3:11])[c:12]([O:13][CH:14]([F:15])[F:16])[cH:17][cH:18][c:19]1[Br:20]>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([O:10][CH3:11])[c:12]([O:13][CH:14]([F:15])[F:16])[cH:17][cH:18][c:19]1[Br:20]\"}",
"molecule": {
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"inchikey": "XBRGEQSIUCJLGL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1c(Br)ccc(OC(F)F)c1OC"
},
"children": [
{
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"smiles": "CCOC(=O)CBr"
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{
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"metadata": "{\"ID\":\"US09051290B2;0944;1626501\",\"rsmi\":\"COC[O:5][c:4]1[c:3]([O:2][CH3:1])[c:10]([O:11][CH:12]([F:13])[F:14])[cH:9][cH:8][c:6]1[Br:7]>CO.Cl>[CH3:1][O:2][c:3]1[c:4]([OH:5])[c:6]([Br:7])[cH:8][cH:9][c:10]1[O:11][CH:12]([F:13])[F:14]\"}",
"molecule": {
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"smiles": "COc1c(OC(F)F)ccc(Br)c1O"
},
"children": [
{
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"metadata": "{\"ID\":\"US09051290B2;0915;1626489\",\"rsmi\":\"Cl[CH:12]([F:13])[F:14].[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6]([Br:7])[cH:8][cH:9][c:10]([OH:11])[c:15]1[O:16][CH3:17]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6]([Br:7])[cH:8][cH:9][c:10]([O:11][CH:12]([F:13])[F:14])[c:15]1[O:16][CH3:17]\"}",
"molecule": {
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"metadata": "{\"ID\":\"US09051290B2;0914;1626488\",\"rsmi\":\"Cl[CH2:3][O:2][CH3:1].[OH:4][c:5]1[c:6]([Br:7])[cH:8][cH:9][c:10]([OH:11])[c:12]1[O:13][CH3:14]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6]([Br:7])[cH:8][cH:9][c:10]([OH:11])[c:12]1[O:13][CH3:14]\"}",
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{
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{
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]
}
]
}
]
}
]
}
]
}
}