Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CCCn1cnc2c[n+]([O-])c3ccccc3c21)c1ccccc1
InChiKey
XAMMLGUXXDTAQJ-UHFFFAOYSA-N
Route Content Hash
b7b4577eba24b39efb8a967b35c9f14daedfc7bfd26a2b48b0a6854a817428c6
Route Signature
9db56afc3832ad6f4c0b81f93b7fb25556965f9d0d9413c81923259515b3b8f2
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b6904z47qdd94tam8qs",
"signature": "9db56afc3832ad6f4c0b81f93b7fb25556965f9d0d9413c81923259515b3b8f2",
"contentHash": "b7b4577eba24b39efb8a967b35c9f14daedfc7bfd26a2b48b0a6854a817428c6",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b6904z37qdde9rofosi",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00083",
"moleculeId": "zrdeidkde2baewbkvqef5nok",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zrdeidkde2baewbkvqef5nok",
"inchikey": "XAMMLGUXXDTAQJ-UHFFFAOYSA-N",
"smiles": "O=C(CCCn1cnc2c[n+]([O-])c3ccccc3c21)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b6a04z57qddxs94liow",
"routeId": "cmisc0b6904z47qdd94tam8qs",
"moleculeId": "zrdeidkde2baewbkvqef5nok",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140194628A1;1117;1549203\",\"rsmi\":\"O=C(O[OH:18])c1cccc(Cl)c1.[O:1]=[C:2]([CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[c:11]1[c:12]([cH:13][cH:14][cH:15][cH:16]1)[n:17][cH:19]2)[c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1>>[O:1]=[C:2]([CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[c:11]1[c:12]([cH:13][cH:14][cH:15][cH:16]1)[n+:17]([O-:18])[cH:19]2)[c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "zrdeidkde2baewbkvqef5nok",
"inchikey": "XAMMLGUXXDTAQJ-UHFFFAOYSA-N",
"smiles": "O=C(CCCn1cnc2c[n+]([O-])c3ccccc3c21)c1ccccc1"
},
"children": [
{
"id": "cmisc0b6a04z67qdd75ojwo62",
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"moleculeId": "qmg7ugmv96ctecx9nflfwdg7",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140194628A1;1115;1549202\",\"rsmi\":\"[OH:1][CH:2]([CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[c:11]1[c:12]([cH:13][cH:14][cH:15][cH:16]1)[n:17][cH:18]2)[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1>CCN(CC)CC.CS(C)=O.O=C(Cl)C(=O)Cl>[O:1]=[C:2]([CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[c:11]1[c:12]([cH:13][cH:14][cH:15][cH:16]1)[n:17][cH:18]2)[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"}",
"molecule": {
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"inchikey": "OATLNRKXTGPMBT-UHFFFAOYSA-N",
"smiles": "O=C(CCCn1cnc2cnc3ccccc3c21)c1ccccc1"
},
"children": [
{
"id": "cmisc0b6a04z87qdd3h20pcsf",
"routeId": "cmisc0b6904z47qdd94tam8qs",
"moleculeId": "im5tdwttjyb9yd7raosqdtwe",
"parentId": "cmisc0b6a04z67qdd75ojwo62",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140194628A1;1113;1549201\",\"rsmi\":\"Br[Mg][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[O:1]=[CH:2][CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[c:11]1[c:12]([cH:13][cH:14][cH:15][cH:16]1)[n:17][cH:18]2>C1CCOC1>[OH:1][CH:2]([CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[c:11]1[c:12]([cH:13][cH:14][cH:15][cH:16]1)[n:17][cH:18]2)[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"}",
"molecule": {
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"inchikey": "AAVHDZYYUFZSSB-UHFFFAOYSA-N",
"smiles": "OC(CCCn1cnc2cnc3ccccc3c21)c1ccccc1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "ANRQGKOBLBYXFM-UHFFFAOYSA-M",
"smiles": "[Br][Mg][c]1ccccc1"
},
"children": []
},
{
"id": "cmisc0b6a04za7qdduj2bbc52",
"routeId": "cmisc0b6904z47qdd94tam8qs",
"moleculeId": "dkp8y9n8azupxgnay550em59",
"parentId": "cmisc0b6a04z87qdd3h20pcsf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140194628A1;1111;1549200\",\"rsmi\":\"[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[c:11]1[c:12]([cH:13][cH:14][cH:15][cH:16]1)[n:17][cH:18]2>CCN(CC)CC.CS(C)=O.O=C(Cl)C(=O)Cl>[O:1]=[CH:2][CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[c:11]1[c:12]([cH:13][cH:14][cH:15][cH:16]1)[n:17][cH:18]2\"}",
"molecule": {
"id": "dkp8y9n8azupxgnay550em59",
"inchikey": "DKOMSEMLIRMWHS-UHFFFAOYSA-N",
"smiles": "O=CCCCn1cnc2cnc3ccccc3c21"
},
"children": [
{
"id": "cmisc0b6b04zb7qddn7ju7y2p",
"routeId": "cmisc0b6904z47qdd94tam8qs",
"moleculeId": "wxmc7uzkizssc62vv5nxn0lq",
"parentId": "cmisc0b6a04za7qdduj2bbc52",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140194628A1;1109;1549199\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[c:11]1[c:12]([cH:13][cH:14][cH:15][cH:16]1)[n:17][cH:18]2>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[c:11]1[c:12]([cH:13][cH:14][cH:15][cH:16]1)[n:17][cH:18]2\"}",
"molecule": {
"id": "wxmc7uzkizssc62vv5nxn0lq",
"inchikey": "VVRQJMIECSNSCA-UHFFFAOYSA-N",
"smiles": "OCCCCn1cnc2cnc3ccccc3c21"
},
"children": [
{
"id": "cmisc0b6b04zc7qddct1khmi6",
"routeId": "cmisc0b6904z47qdd94tam8qs",
"moleculeId": "aswo7h3d6dw0t2ucsmj4dte3",
"parentId": "cmisc0b6b04zb7qddn7ju7y2p",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20140194628A1;1107;1549198\",\"rsmi\":\"CCO[CH:14](OCC)OCC.[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][CH2:12][NH:13][c:17]1[c:16]([NH2:15])[cH:25][n:24][c:19]2[c:18]1[cH:23][cH:22][cH:21][cH:20]2>Cc1ccccc1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][CH2:12][n:13]1[cH:14][n:15][c:16]2[c:17]1[c:18]1[c:19]([cH:20][cH:21][cH:22][cH:23]1)[n:24][cH:25]2\"}",
"molecule": {
"id": "aswo7h3d6dw0t2ucsmj4dte3",
"inchikey": "KANPKGTVRMNJQQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCCCn1cnc2cnc3ccccc3c21"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20140194628A1;1077;1549187\",\"rsmi\":\"O=[N+:16]([O-])[c:15]1[c:14]([NH:13][CH2:12][CH2:11][CH2:10][CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[c:24]2[c:19]([n:18][cH:17]1)[cH:20][cH:21][cH:22][cH:23]2>CC(C)(C)[Si](C)(C)O.Cc1ccccc1.[H][H].[Pt]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][CH2:11][CH2:12][NH:13][c:14]1[c:15]([NH2:16])[cH:17][n:18][c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]12\"}",
"molecule": {
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"inchikey": "SFJMIDVSYZQCML-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCCCNc1c(N)cnc2ccccc12"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)[Si](C)(C)OCCCCNc1c([N+](=O)[O-])cnc2ccccc12"
},
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}
]
},
{
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"molecule": {
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"smiles": "CCOC(OCC)OCC"
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]
}
]
}
]
}
]
}
]
},
{
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"molecule": {
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"smiles": "O=C(OO)c1cccc(Cl)c1"
},
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}
]
}
}