Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccnc(Nc2cc(C)cc(-c3sc(N4CCCNC(=O)C4)nc3Cl)c2)n1
InChiKey
IRMNJEKKOFIOAQ-UHFFFAOYSA-N
Route Content Hash
0d05f8c354446ee3b3ff5fed945f7f17c3bab27cc001eecdd3df598f2472a43d
Route Signature
f7566b1732e32e4af1a5d93428596ad37af55f1416c1a6b417eca788ee7a2b3a
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a1f00kh7qddylhq9gur",
"signature": "f7566b1732e32e4af1a5d93428596ad37af55f1416c1a6b417eca788ee7a2b3a",
"contentHash": "0d05f8c354446ee3b3ff5fed945f7f17c3bab27cc001eecdd3df598f2472a43d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a1f00kg7qddb9i9y5if",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06328",
"moleculeId": "u9fobp2zbh8d5cpa8ta2beir",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "u9fobp2zbh8d5cpa8ta2beir",
"inchikey": "IRMNJEKKOFIOAQ-UHFFFAOYSA-N",
"smiles": "COc1ccnc(Nc2cc(C)cc(-c3sc(N4CCCNC(=O)C4)nc3Cl)c2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a1g00ki7qddqzonjcyj",
"routeId": "cmisc0a1f00kh7qddylhq9gur",
"moleculeId": "u9fobp2zbh8d5cpa8ta2beir",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120309735A1;0196;1306753\",\"rsmi\":\"Cl[c:5]1[n:4][c:3]([O:2][CH3:1])[cH:30][cH:29][n:28]1.[NH2:6][c:7]1[cH:8][c:9]([CH3:10])[cH:11][c:12](-[c:13]2[c:14]([Cl:15])[n:16][c:17]([N:18]3[CH2:19][CH2:20][CH2:21][NH:22][C:23](=[O:24])[CH2:25]3)[s:26]2)[cH:27]1>CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)C(F)(F)F.O=C(O)O.[K+].[K+].[Pd].[Pd]>[CH3:1][O:2][c:3]1[n:4][c:5]([NH:6][c:7]2[cH:8][c:9]([CH3:10])[cH:11][c:12](-[c:13]3[c:14]([Cl:15])[n:16][c:17]([N:18]4[CH2:19][CH2:20][CH2:21][NH:22][C:23](=[O:24])[CH2:25]4)[s:26]3)[cH:27]2)[n:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "u9fobp2zbh8d5cpa8ta2beir",
"inchikey": "IRMNJEKKOFIOAQ-UHFFFAOYSA-N",
"smiles": "COc1ccnc(Nc2cc(C)cc(-c3sc(N4CCCNC(=O)C4)nc3Cl)c2)n1"
},
"children": [
{
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"routeId": "cmisc0a1f00kh7qddylhq9gur",
"moleculeId": "wul1e6mxpdrp9ymz36vv0g5o",
"parentId": "cmisc0a1g00ki7qddqzonjcyj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BDXYNMVQMBCTDB-UHFFFAOYSA-N",
"smiles": "COc1ccnc(Cl)n1"
},
"children": []
},
{
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"moleculeId": "awi9pka1s0vlge3tmk9f6z6p",
"parentId": "cmisc0a1g00ki7qddqzonjcyj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120309735A1;0195;1306752\",\"rsmi\":\"Br[c:5]1[c:6]([Cl:7])[n:8][c:9]([N:10]2[CH2:11][CH2:12][CH2:13][NH:14][C:15](=[O:16])[CH2:17]2)[s:18]1.CC1(C)OB([c:4]2[cH:3][c:2]([CH3:1])[cH:22][c:20]([NH2:21])[cH:19]2)OC1(C)C>C1COCCO1.Cl[Pd]Cl.O=C(O)O.[Fe+2].[Na+].[Na+]>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[c:6]([Cl:7])[n:8][c:9]([N:10]3[CH2:11][CH2:12][CH2:13][NH:14][C:15](=[O:16])[CH2:17]3)[s:18]2)[cH:19][c:20]([NH2:21])[cH:22]1\"}",
"molecule": {
"id": "awi9pka1s0vlge3tmk9f6z6p",
"inchikey": "TYURYUWNDNOGJB-UHFFFAOYSA-N",
"smiles": "Cc1cc(N)cc(-c2sc(N3CCCNC(=O)C3)nc2Cl)c1"
},
"children": [
{
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"moleculeId": "b5mkul6b4ykdnhwvtlwyldg7",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "RCNTYSJFQLDZAI-UHFFFAOYSA-N",
"smiles": "Cc1cc(N)cc(B2OC(C)(C)C(C)(C)O2)c1"
},
"children": []
},
{
"id": "cmisc0a1h00km7qddr2a6x1ke",
"routeId": "cmisc0a1f00kh7qddylhq9gur",
"moleculeId": "kmpg07trzvxxvnpqixtfs06v",
"parentId": "cmisc0a1g00kk7qddrd3bifgf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120309735A1;0194;1306751\",\"rsmi\":\"O=C1CCC(=O)N1[Br:10].[O:1]=[C:2]1[CH2:3][N:4]([c:5]2[n:6][c:7]([Cl:8])[cH:9][s:11]2)[CH2:12][CH2:13][CH2:14][NH:15]1>CCOC(C)=O.ClC(Cl)Cl>[O:1]=[C:2]1[CH2:3][N:4]([c:5]2[n:6][c:7]([Cl:8])[c:9]([Br:10])[s:11]2)[CH2:12][CH2:13][CH2:14][NH:15]1\"}",
"molecule": {
"id": "kmpg07trzvxxvnpqixtfs06v",
"inchikey": "XRHNGLYNZQBSMR-UHFFFAOYSA-N",
"smiles": "O=C1CN(c2nc(Cl)c(Br)s2)CCCN1"
},
"children": [
{
"id": "cmisc0a1h00kn7qdd1myb054m",
"routeId": "cmisc0a1f00kh7qddylhq9gur",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0a1h00km7qddr2a6x1ke",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
},
{
"id": "cmisc0a1h00ko7qddcfwrh9r7",
"routeId": "cmisc0a1f00kh7qddylhq9gur",
"moleculeId": "emhicitjrhvrjue12h3b4ak0",
"parentId": "cmisc0a1h00km7qddr2a6x1ke",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "OQRUSCXIOOWEEX-UHFFFAOYSA-N",
"smiles": "O=C1CN(c2nc(Cl)cs2)CCCN1"
},
"children": []
}
]
}
]
}
]
}
}