Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nn(-c2cc(OS(C)(=O)=O)c(Cl)cc2F)c(C)c1Cl
InChiKey
XNVUVSHUEXACDO-UHFFFAOYSA-N
Route Content Hash
7cf755baa2037c581c31a71430d2da2a0bb6672c15da44ecad8044b70c6298d9
Route Signature
afe5efc165f52f96d469458b8b694795a8ff20392b4de6ba8c865512bd24a6f8
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": "cmisc00ig03at19dd41ki2q8a",
"signature": "afe5efc165f52f96d469458b8b694795a8ff20392b4de6ba8c865512bd24a6f8",
"contentHash": "7cf755baa2037c581c31a71430d2da2a0bb6672c15da44ecad8044b70c6298d9",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0d830279a8ddpyekjc5l",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03151",
"moleculeId": "i52lsm3dryzqp289k6ppb0ks",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i52lsm3dryzqp289k6ppb0ks",
"inchikey": "XNVUVSHUEXACDO-UHFFFAOYSA-N",
"smiles": "Cc1nn(-c2cc(OS(C)(=O)=O)c(Cl)cc2F)c(C)c1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ih03au19ddy9x8b1l3",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "i52lsm3dryzqp289k6ppb0ks",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04752326;;176240\",\"rsmi\":\"Cl[Cl:21].[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([F:7])[cH:8][c:9]([Cl:10])[c:11]([O:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17]2)[c:18]([CH3:19])[cH:20]1>ClC(Cl)Cl>[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([F:7])[cH:8][c:9]([Cl:10])[c:11]([O:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17]2)[c:18]([CH3:19])[c:20]1[Cl:21]\"}",
"molecule": {
"id": "i52lsm3dryzqp289k6ppb0ks",
"inchikey": "XNVUVSHUEXACDO-UHFFFAOYSA-N",
"smiles": "Cc1nn(-c2cc(OS(C)(=O)=O)c(Cl)cc2F)c(C)c1Cl"
},
"children": [
{
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"moleculeId": "bd9ndbluhhbspqgy7l9vy8zt",
"parentId": "cmisc00ih03au19ddy9x8b1l3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04752326;;176245\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:3][C:4](=O)[CH3:5].[NH2:6][NH:7][c:8]1[c:9]([F:10])[cH:11][c:12]([Cl:13])[c:14]([O:15][S:16]([CH3:17])(=[O:18])=[O:19])[cH:20]1>CCO.Cc1ccccc1.O>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][n:7]1-[c:8]1[c:9]([F:10])[cH:11][c:12]([Cl:13])[c:14]([O:15][S:16]([CH3:17])(=[O:18])=[O:19])[cH:20]1\"}",
"molecule": {
"id": "bd9ndbluhhbspqgy7l9vy8zt",
"inchikey": "AEGWXMKJNNLITB-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n(-c2cc(OS(C)(=O)=O)c(Cl)cc2F)n1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "kk8vwxnacjghhjdinm91xglu",
"inchikey": "YRKCREAYFQTBPV-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(C)=O"
},
"children": []
},
{
"id": "cmisc00ih03ay19ddtl5ayhqk",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "pvkln44efqgh05s8sx0fkho5",
"parentId": "cmisc00ih03av19ddrn47rcfw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04752326;;176249\",\"rsmi\":\"O=[N:14]O.[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[c:12]([NH2:13])[cH:15]1>Cl.O.[Na+].[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[c:12]([NH:13][NH2:14])[cH:15]1\"}",
"molecule": {
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"inchikey": "OMJYAIOCHMFHJP-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Oc1cc(NN)c(F)cc1Cl"
},
"children": [
{
"id": "cmisc00ih03az19dd6ofjupum",
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"parentId": "cmisc00ih03ay19ddtl5ayhqk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04752326;;176248\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[c:10]([F:11])[cH:9][c:7]([Cl:8])[c:6]([O:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:14]1>Cl.O.[Fe].[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[c:12]([NH2:13])[cH:14]1\"}",
"molecule": {
"id": "s3pjmrg76rlpqsx9h4rhehi2",
"inchikey": "WMEHWTMGZAVHFK-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Oc1cc(N)c(F)cc1Cl"
},
"children": [
{
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"routeId": "cmisc00ig03at19dd41ki2q8a",
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"parentId": "cmisc00ih03az19dd6ofjupum",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04752326;;176247\",\"rsmi\":\"O[N+:13](=[O:14])[O-:15].[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:16]1>O=S(=O)(O)O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1\"}",
"molecule": {
"id": "qgxquwq3m4o0i6yrfue6ob35",
"inchikey": "KWYNQUWXYGSSNO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Oc1cc([N+](=O)[O-])c(F)cc1Cl"
},
"children": [
{
"id": "cmisc00ij03b219dddbspd4i2",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "bfwyj8ioijno1xvxzx6ao7my",
"parentId": "cmisc00ij03b119ddbyqyv1m2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04752326;;176246\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:13]1>c1ccncc1>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "NWPMKTJTUSDKMN-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Oc1ccc(F)cc1Cl"
},
"children": [
{
"id": "cmisc00ij03b419dd1spkr4d5",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
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"reactionHash": null,
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"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc00ij03b519ddhkhmml6b",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "xv9nk4nprxb0vnatux6evpga",
"parentId": "cmisc00ij03b219dddbspd4i2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xv9nk4nprxb0vnatux6evpga",
"inchikey": "IGYXYGDEYHNFFT-UHFFFAOYSA-N",
"smiles": "Oc1ccc(F)cc1Cl"
},
"children": []
}
]
},
{
"id": "cmisc00ij03b319ddm9qwary0",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc00ij03b119ddbyqyv1m2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00ij03b019ddntymi54m",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "eim8uhc81su40lvbk2d1krnl",
"parentId": "cmisc00ih03ay19ddtl5ayhqk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eim8uhc81su40lvbk2d1krnl",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00ih03aw19ddu36hr7lr",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "jhnqlau8tgu7kz4bhqtyhn4u",
"parentId": "cmisc00ih03au19ddy9x8b1l3",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "KZBUYRJDOAKODT-UHFFFAOYSA-N",
"smiles": "ClCl"
},
"children": []
}
]
}
}