Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)c1ccc2nc(N)c(C#N)c(NCc3cccs3)c2c1
InChiKey
FMGVXTHICOKCHV-UHFFFAOYSA-N
Route Signature
de8bfd39801a0d9636ab62fe76dc1a72af0ea93a1091b80092f27d65d64bdec4
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aoo02z27qddzw7dcltg",
"signature": "de8bfd39801a0d9636ab62fe76dc1a72af0ea93a1091b80092f27d65d64bdec4",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aoo02z17qddlr5lsbep",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00186",
"moleculeId": "has68pba4mz7ifky1eg5dvfl",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "has68pba4mz7ifky1eg5dvfl",
"inchikey": "FMGVXTHICOKCHV-UHFFFAOYSA-N",
"smiles": "CN(C)c1ccc2nc(N)c(C#N)c(NCc3cccs3)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aop02z37qddr9fl0mpd",
"routeId": "cmisc0aoo02z27qddzw7dcltg",
"moleculeId": "has68pba4mz7ifky1eg5dvfl",
"parentId": null,
"reactionStepId": "e3dqa9hcmj6n5ctgihla4suv",
"isLeaf": false,
"molecule": {
"id": "has68pba4mz7ifky1eg5dvfl",
"inchikey": "FMGVXTHICOKCHV-UHFFFAOYSA-N",
"smiles": "CN(C)c1ccc2nc(N)c(C#N)c(NCc3cccs3)c2c1"
},
"reactionStep": {
"id": "e3dqa9hcmj6n5ctgihla4suv",
"reactionHash": "484c34a94950788f1d3d18f972eb20dc051a7eb10a777e01c42c33a7147f7126",
"template": null,
"metadata": "{\"ID\":\"US20110112092A1;0251;1051597\",\"rsmi\":\"Cl[c:14]1[c:11]([C:12]#[N:13])[c:9]([NH2:10])[n:8][c:7]2[cH:6][cH:5][c:4]([N:2]([CH3:1])[CH3:3])[cH:23][c:22]21.[NH2:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][s:21]1>O>[CH3:1][N:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([NH2:10])[c:11]([C:12]#[N:13])[c:14]([NH:15][CH2:16][c:17]3[cH:18][cH:19][cH:20][s:21]3)[c:22]2[cH:23]1\"}"
},
"children": [
{
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"routeId": "cmisc0aoo02z27qddzw7dcltg",
"moleculeId": "jba7y3r3wyr10rf8jpgfzw1i",
"parentId": "cmisc0aop02z37qddr9fl0mpd",
"reactionStepId": "koli98jm1q3gpm0kfsi93uot",
"isLeaf": false,
"molecule": {
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"inchikey": "TXGSVBAVJRRKQA-UHFFFAOYSA-N",
"smiles": "CN(C)c1ccc2nc(N)c(C#N)c(Cl)c2c1"
},
"reactionStep": {
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"reactionHash": "f992b9edc2847be22025f60db91a4dc662cc0abd8844920324ad715ca3272e1e",
"template": null,
"metadata": "{\"ID\":\"US20110112092A1;0235;1051590\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:15].O[c:14]1[c:11]([C:12]#[N:13])[c:9]([NH2:10])[n:8][c:7]2[cH:6][cH:5][c:4]([N:2]([CH3:1])[CH3:3])[cH:17][c:16]21>[Na+].O>[CH3:1][N:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([NH2:10])[c:11]([C:12]#[N:13])[c:14]([Cl:15])[c:16]2[cH:17]1\"}"
},
"children": [
{
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"routeId": "cmisc0aoo02z27qddzw7dcltg",
"moleculeId": "d9bcq05hrajxmoyg9f3cpab9",
"parentId": "cmisc0aoq02z47qdd9zbrw7sv",
"reactionStepId": "q4j0b6rvdyx6j2kpfgwx3q1r",
"isLeaf": false,
"molecule": {
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"inchikey": "VYEOYGIEKRKOMF-UHFFFAOYSA-N",
"smiles": "CN(C)c1ccc2nc(N)c(C#N)c(O)c2c1"
},
"reactionStep": {
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"reactionHash": "2d3af21fc12c02be0da28f4cedd02e5bd415e8948269b997a8a5fcfd629af965",
"template": null,
"metadata": "{\"ID\":\"US20110112092A1;0233;1051589\",\"rsmi\":\"O=[c:9]1o[c:14](=[O:15])[c:16]2[c:7]([cH:6][cH:5][c:4]([N:2]([CH3:1])[CH3:3])[cH:17]2)[nH:8]1.O[CH:11](CC#[N:10])[C:12]#[N:13]>CN(C)C=O.O.[HH].[Na+]>[CH3:1][N:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([NH2:10])[c:11]([C:12]#[N:13])[c:14]([OH:15])[c:16]2[cH:17]1\"}"
},
"children": [
{
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"moleculeId": "tcl8bmohavkz1aqhmhse6ui1",
"parentId": "cmisc0aoq02z67qddfayyymck",
"reactionStepId": "fpej4f3ha9nn5czjvfgfwa2s",
"isLeaf": false,
"molecule": {
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"inchikey": "AXWIAWCOIXYGJJ-UHFFFAOYSA-N",
"smiles": "CN(C)c1ccc2[nH]c(=O)oc(=O)c2c1"
},
"reactionStep": {
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"reactionHash": "737bf160c192fa9b24ef456ebc1e9ba7801d8b8f3c2664bc6fc69c5ed22151e4",
"template": null,
"metadata": "{\"ID\":\"US20110112092A1;0231;1051588\",\"rsmi\":\"ClC(Cl)(Cl)O[C:9](Cl)=[O:10].[CH3:1][N:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([NH2:8])[c:14]([C:12]([OH:11])=[O:13])[cH:15]1>C1COCCO1.O>[CH3:1][N:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]2[nH:8][c:9](=[O:10])[o:11][c:12](=[O:13])[c:14]2[cH:15]1\"}"
},
"children": [
{
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"routeId": "cmisc0aoo02z27qddzw7dcltg",
"moleculeId": "uswonpa98pk6xhfsvvghy16p",
"parentId": "cmisc0aoq02z87qddrvlc82ug",
"reactionStepId": "htpgyv21lncb1roa7qcucg6k",
"isLeaf": false,
"molecule": {
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"inchikey": "RLGUSSRKLREISB-UHFFFAOYSA-N",
"smiles": "CN(C)c1ccc(N)c(C(=O)O)c1"
},
"reactionStep": {
"id": "htpgyv21lncb1roa7qcucg6k",
"reactionHash": "14045789206aa2151eb6155565c0c16e75c5326e9efe32f00cd5383a39799770",
"template": null,
"metadata": "{\"ID\":\"US20110112092A1;0229;1051587\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:6]([C:7](=[O:8])[OH:9])[cH:5][c:4]([N:2]([CH3:1])[CH3:3])[cH:13][cH:12]1>C1=CCCCC1.CCO.[Pd]>[CH3:1][N:2]([CH3:3])[c:4]1[cH:5][c:6]([C:7](=[O:8])[OH:9])[c:10]([NH2:11])[cH:12][cH:13]1\"}"
},
"children": [
{
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"routeId": "cmisc0aoo02z27qddzw7dcltg",
"moleculeId": "fmlthngut123ty7e9rtgplki",
"parentId": "cmisc0aoq02za7qddgamwlein",
"reactionStepId": "z7561hz9aqk3wtvnguoq2jrw",
"isLeaf": false,
"molecule": {
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"inchikey": "RIBZKYVKDZGFBP-UHFFFAOYSA-N",
"smiles": "CN(C)c1ccc([N+](=O)[O-])c(C(=O)O)c1"
},
"reactionStep": {
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"reactionHash": "429151f66b42280b7521502cd8da34e87fde6e433b211180ed228a2f8ba96e64",
"template": null,
"metadata": "{\"ID\":\"US20110112092A1;0227;1051586\",\"rsmi\":\"Cl[c:4]1[cH:5][c:6]([C:7](=[O:8])[OH:9])[c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1.[CH3:1][NH:2][CH3:3]>>[CH3:1][N:2]([CH3:3])[c:4]1[cH:5][c:6]([C:7](=[O:8])[OH:9])[c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1\"}"
},
"children": [
{
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"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
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"isLeaf": true,
"molecule": {
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"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
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"children": []
},
{
"id": "cmisc0aor02ze7qddxfzvvew1",
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"molecule": {
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"inchikey": "ZKUYSJHXBFFGPU-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Cl)ccc1[N+](=O)[O-]"
},
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}
]
}
]
},
{
"id": "cmisc0aoq02zb7qddv5uvnjnw",
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"parentId": "cmisc0aoq02z87qddrvlc82ug",
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"molecule": {
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"inchikey": "HCUYBXPSSCRKRF-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OC(Cl)(Cl)Cl"
},
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"children": []
}
]
},
{
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"smiles": "N#CCC(O)C#N"
},
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}
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{
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"smiles": "O=P(Cl)(Cl)Cl"
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}
]
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{
"id": "cmisc0aoq02z57qddimdkayw2",
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"smiles": "NCc1cccs1"
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}
]
}
}