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 Signature
afe5efc165f52f96d469458b8b694795a8ff20392b4de6ba8c865512bd24a6f8
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ig03at19dd41ki2q8a",
"signature": "afe5efc165f52f96d469458b8b694795a8ff20392b4de6ba8c865512bd24a6f8",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aw103s87qdd9r7915mj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"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,
"reactionStepId": "sqmhmd7foghcuih6gn8g94il",
"isLeaf": false,
"molecule": {
"id": "i52lsm3dryzqp289k6ppb0ks",
"inchikey": "XNVUVSHUEXACDO-UHFFFAOYSA-N",
"smiles": "Cc1nn(-c2cc(OS(C)(=O)=O)c(Cl)cc2F)c(C)c1Cl"
},
"reactionStep": {
"id": "sqmhmd7foghcuih6gn8g94il",
"reactionHash": "ace3b17014b970bd274529eccd88aa6a6bf0d6655883bf0a0c8e189211298f5b",
"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]\"}"
},
"children": [
{
"id": "cmisc00ih03av19ddrn47rcfw",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "bd9ndbluhhbspqgy7l9vy8zt",
"parentId": "cmisc00ih03au19ddy9x8b1l3",
"reactionStepId": "zebxrlc4m17vp3h93lfzmth9",
"isLeaf": false,
"molecule": {
"id": "bd9ndbluhhbspqgy7l9vy8zt",
"inchikey": "AEGWXMKJNNLITB-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n(-c2cc(OS(C)(=O)=O)c(Cl)cc2F)n1"
},
"reactionStep": {
"id": "zebxrlc4m17vp3h93lfzmth9",
"reactionHash": "0ca3ef9e802a1475a9a1e4eca9cb12dae618056489dbcea23e9e3fb82706e835",
"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\"}"
},
"children": [
{
"id": "cmisc00ih03ax19ddpy5si13r",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "kk8vwxnacjghhjdinm91xglu",
"parentId": "cmisc00ih03av19ddrn47rcfw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kk8vwxnacjghhjdinm91xglu",
"inchikey": "YRKCREAYFQTBPV-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00ih03ay19ddtl5ayhqk",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "pvkln44efqgh05s8sx0fkho5",
"parentId": "cmisc00ih03av19ddrn47rcfw",
"reactionStepId": "f1d68fzet6szdgp8qn2z0y8r",
"isLeaf": false,
"molecule": {
"id": "pvkln44efqgh05s8sx0fkho5",
"inchikey": "OMJYAIOCHMFHJP-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Oc1cc(NN)c(F)cc1Cl"
},
"reactionStep": {
"id": "f1d68fzet6szdgp8qn2z0y8r",
"reactionHash": "64a6c00f9f6840fbeec41f539df9ed44258cf2fe44edd561e8b990015a895dc4",
"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\"}"
},
"children": [
{
"id": "cmisc00ih03az19dd6ofjupum",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "s3pjmrg76rlpqsx9h4rhehi2",
"parentId": "cmisc00ih03ay19ddtl5ayhqk",
"reactionStepId": "j2als98mbtt1jeqei949a1z3",
"isLeaf": false,
"molecule": {
"id": "s3pjmrg76rlpqsx9h4rhehi2",
"inchikey": "WMEHWTMGZAVHFK-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Oc1cc(N)c(F)cc1Cl"
},
"reactionStep": {
"id": "j2als98mbtt1jeqei949a1z3",
"reactionHash": "f55299c2adfda05119133e869b582f8efb4fe1ae80d41a4c31d33517a0740c22",
"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\"}"
},
"children": [
{
"id": "cmisc00ij03b119ddbyqyv1m2",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "qgxquwq3m4o0i6yrfue6ob35",
"parentId": "cmisc00ih03az19dd6ofjupum",
"reactionStepId": "ah2vk7shdog0i14kyk3u5ie2",
"isLeaf": false,
"molecule": {
"id": "qgxquwq3m4o0i6yrfue6ob35",
"inchikey": "KWYNQUWXYGSSNO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Oc1cc([N+](=O)[O-])c(F)cc1Cl"
},
"reactionStep": {
"id": "ah2vk7shdog0i14kyk3u5ie2",
"reactionHash": "c54596081bd111a5f513d90aae63d7569cd1774a781f17c9890a851b6f7d979b",
"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\"}"
},
"children": [
{
"id": "cmisc00ij03b219dddbspd4i2",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "bfwyj8ioijno1xvxzx6ao7my",
"parentId": "cmisc00ij03b119ddbyqyv1m2",
"reactionStepId": "ew5k9iszqo9wgamtfs9daufp",
"isLeaf": false,
"molecule": {
"id": "bfwyj8ioijno1xvxzx6ao7my",
"inchikey": "NWPMKTJTUSDKMN-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Oc1ccc(F)cc1Cl"
},
"reactionStep": {
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"reactionHash": "fee93bcf92f302938fcef853209c3fcaa289e44bba556d57d11db75e3d793b2b",
"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\"}"
},
"children": [
{
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"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc00ij03b219dddbspd4i2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00ij03b519ddhkhmml6b",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "xv9nk4nprxb0vnatux6evpga",
"parentId": "cmisc00ij03b219dddbspd4i2",
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"isLeaf": true,
"molecule": {
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"inchikey": "IGYXYGDEYHNFFT-UHFFFAOYSA-N",
"smiles": "Oc1ccc(F)cc1Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00ij03b319ddm9qwary0",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc00ij03b119ddbyqyv1m2",
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"isLeaf": true,
"molecule": {
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"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00ij03b019ddntymi54m",
"routeId": "cmisc00ig03at19dd41ki2q8a",
"moleculeId": "eim8uhc81su40lvbk2d1krnl",
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"isLeaf": true,
"molecule": {
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"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
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"children": []
}
]
}
]
},
{
"id": "cmisc00ih03aw19ddu36hr7lr",
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"molecule": {
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"inchikey": "KZBUYRJDOAKODT-UHFFFAOYSA-N",
"smiles": "ClCl"
},
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"children": []
}
]
}
}