Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(-c2ncc(C)o2)cc(OCc2ccccc2)c1B(O)O
InChiKey
JWOCIQZJFZPYNP-UHFFFAOYSA-N
Route Content Hash
0883f53db17a3801f95e292726820a02170247173c4212c0991adc7c6bda6092
Route Signature
0fda3e413f81e461f9a6fdd8e7f62ea84229001b28a1a6bdc4321538b17dfcbc
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": "cmisc00qd047q19ddf95joqr8",
"signature": "0fda3e413f81e461f9a6fdd8e7f62ea84229001b28a1a6bdc4321538b17dfcbc",
"contentHash": "0883f53db17a3801f95e292726820a02170247173c4212c0991adc7c6bda6092",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dda02xma8ddr42k6bii",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00297",
"moleculeId": "tukc105wsbnk4roxw8d4qk0c",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tukc105wsbnk4roxw8d4qk0c",
"inchikey": "JWOCIQZJFZPYNP-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2ncc(C)o2)cc(OCc2ccccc2)c1B(O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00qe047r19dd87wkodw8",
"routeId": "cmisc00qd047q19ddf95joqr8",
"moleculeId": "tukc105wsbnk4roxw8d4qk0c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206661A1;0289;1553453\",\"rsmi\":\"Br[c:22]1[c:3]([O:2][CH3:1])[cH:4][c:5](-[c:6]2[n:7][cH:8][c:9]([CH3:10])[o:11]2)[cH:12][c:13]1[O:14][CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1.CO[B:23]([O:24]C)[O:25]C>C1CCOC1.[Li]CCCC>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][cH:8][c:9]([CH3:10])[o:11]2)[cH:12][c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[c:22]1[B:23]([OH:24])[OH:25]\"}",
"molecule": {
"id": "tukc105wsbnk4roxw8d4qk0c",
"inchikey": "JWOCIQZJFZPYNP-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2ncc(C)o2)cc(OCc2ccccc2)c1B(O)O"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"children": []
},
{
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"moleculeId": "ps5hz1u7jwquxh70hrzgt2bt",
"parentId": "cmisc00qe047r19dd87wkodw8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206661A1;0288;1553452\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]([NH:7][CH2:8][C:9]#[CH:10])=[O:11])[cH:12][c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[c:22]1[Br:23]>C1COCCO1.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][cH:8][c:9]([CH3:10])[o:11]2)[cH:12][c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[c:22]1[Br:23]\"}",
"molecule": {
"id": "ps5hz1u7jwquxh70hrzgt2bt",
"inchikey": "PQIIPMJJAHRHHZ-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2ncc(C)o2)cc(OCc2ccccc2)c1Br"
},
"children": [
{
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"parentId": "cmisc00qe047t19ddg66akwj5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206661A1;0287;1553451\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18]([Br:19])[c:20]([O:21][CH3:22])[cH:23]1.[CH:1]#[C:2][CH2:3][NH2:4]>CCN(CC)CC.CCOCC.CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl>[CH:1]#[C:2][CH2:3][NH:4][C:5](=[O:6])[c:7]1[cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18]([Br:19])[c:20]([O:21][CH3:22])[cH:23]1\"}",
"molecule": {
"id": "j8aeq45rp8lbhwb8v5ww15dn",
"inchikey": "AIAHLCLRDWZWHQ-UHFFFAOYSA-N",
"smiles": "C#CCNC(=O)c1cc(OC)c(Br)c(OCc2ccccc2)c1"
},
"children": [
{
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"parentId": "cmisc00qe047u19ddghwyu9rc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b0192pp0icxw48kh6v2hph43",
"inchikey": "JKANAVGODYYCQF-UHFFFAOYSA-N",
"smiles": "C#CCN"
},
"children": []
},
{
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"routeId": "cmisc00qd047q19ddf95joqr8",
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"parentId": "cmisc00qe047u19ddghwyu9rc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206661A1;0286;1553450\",\"rsmi\":\"C[O:8][C:6]([c:5]1[cH:4][c:3]([O:2][CH3:1])[c:19]([Br:20])[c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:9]1)=[O:7]>C1CCOC1.CO.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[OH:8])[cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]1[Br:20]\"}",
"molecule": {
"id": "fofrz3kzfmxtfg8402se8n03",
"inchikey": "UNEMEBDSEHTYDH-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)O)cc(OCc2ccccc2)c1Br"
},
"children": [
{
"id": "cmisc00qf047x19ddq2ukwkjh",
"routeId": "cmisc00qd047q19ddf95joqr8",
"moleculeId": "vj68ku42wy4alg1ljgkap0m8",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206661A1;0285;1553449\",\"rsmi\":\"I[CH3:20].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([Br:17])[c:18]([OH:19])[cH:21]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([Br:17])[c:18]([O:19][CH3:20])[cH:21]1\"}",
"molecule": {
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"inchikey": "BYYVXSILTNDSEQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(OC)c(Br)c(OCc2ccccc2)c1"
},
"children": [
{
"id": "cmisc00qf047y19ddbisrwb6n",
"routeId": "cmisc00qd047q19ddf95joqr8",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
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},
{
"id": "cmisc00qf047z19ddmpaa7th5",
"routeId": "cmisc00qd047q19ddf95joqr8",
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"parentId": "cmisc00qf047x19ddq2ukwkjh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206661A1;0284;1553448\",\"rsmi\":\"Br[CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[c:16]([Br:17])[c:18]([OH:19])[cH:20]1>CN(C)C=O.Cl.ClCCl.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([Br:17])[c:18]([OH:19])[cH:20]1\"}",
"molecule": {
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"inchikey": "NCWXIIHXWQKDFT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(O)c(Br)c(OCc2ccccc2)c1"
},
"children": [
{
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"molecule": {
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"smiles": "BrCc1ccccc1"
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{
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},
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}
]
}
]
}
]
}
]
}
]
}
]
}
}