Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(CC)c1ccc(Cl)c2nc3n(c12)CCCCN3c1c[nH]c(=O)cc1C
InChiKey
FRHMCXUCLPCLHB-UHFFFAOYSA-N
Route Content Hash
d30aa201212e48d5a59c432984977dff5f025a1c39ed54aa737ea7f039038765
Route Signature
1921b873d29640730ce631aec702b3a8b522ea44a8b33269ab478e8909d70353
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0akt02ja7qddb8ktrbn5",
"signature": "1921b873d29640730ce631aec702b3a8b522ea44a8b33269ab478e8909d70353",
"contentHash": "d30aa201212e48d5a59c432984977dff5f025a1c39ed54aa737ea7f039038765",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0akt02j97qdd2fhczw8x",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01538",
"moleculeId": "qtarfiukuh47sfn682syfdxx",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qtarfiukuh47sfn682syfdxx",
"inchikey": "FRHMCXUCLPCLHB-UHFFFAOYSA-N",
"smiles": "CCC(CC)c1ccc(Cl)c2nc3n(c12)CCCCN3c1c[nH]c(=O)cc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aku02jb7qddue9yivln",
"routeId": "cmisc0akt02ja7qddb8ktrbn5",
"moleculeId": "qtarfiukuh47sfn682syfdxx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090186879A1;1735;742119\",\"rsmi\":\"C[O:23][c:22]1[n:21][cH:20][c:19]([N:18]2[CH2:17][CH2:16][CH2:15][CH2:14][n:13]3[c:12]4[c:6]([CH:3]([CH2:2][CH3:1])[CH2:4][CH3:5])[cH:7][cH:8][c:9]([Cl:10])[c:11]4[n:28][c:27]32)[c:25]([CH3:26])[cH:24]1>CC#N.C[Si](C)(C)Cl.O=C(O)O.I.[Na+].[Na+]>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[c:6]1[cH:7][cH:8][c:9]([Cl:10])[c:11]2[c:12]1[n:13]1[c:27]([n:28]2)[N:18]([c:19]2[cH:20][nH:21][c:22](=[O:23])[cH:24][c:25]2[CH3:26])[CH2:17][CH2:16][CH2:15][CH2:14]1\"}",
"molecule": {
"id": "qtarfiukuh47sfn682syfdxx",
"inchikey": "FRHMCXUCLPCLHB-UHFFFAOYSA-N",
"smiles": "CCC(CC)c1ccc(Cl)c2nc3n(c12)CCCCN3c1c[nH]c(=O)cc1C"
},
"children": [
{
"id": "cmisc0aku02jc7qddpqe97ow7",
"routeId": "cmisc0akt02ja7qddb8ktrbn5",
"moleculeId": "he1pyq3s0q4dxgrcx1byu2q6",
"parentId": "cmisc0aku02jb7qddue9yivln",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090186879A1;1617;742102\",\"rsmi\":\"O[CH2:17][CH2:16][CH2:15][CH2:14][n:13]1[c:12]2[c:6]([CH:3]([CH2:2][CH3:1])[CH2:4][CH3:5])[cH:7][cH:8][c:9]([Cl:10])[c:11]2[n:29][c:28]1[NH:18][c:19]1[c:20]([CH3:21])[cH:22][c:23]([O:24][CH3:25])[n:26][cH:27]1>CS(=O)(=O)Cl.O.O=C(O)O.O=C(O)O.[K+].[K+].[Na+].c1ccncc1>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[c:6]1[cH:7][cH:8][c:9]([Cl:10])[c:11]2[c:12]1[n:13]1[c:28]([n:29]2)[N:18]([c:19]2[c:20]([CH3:21])[cH:22][c:23]([O:24][CH3:25])[n:26][cH:27]2)[CH2:17][CH2:16][CH2:15][CH2:14]1\"}",
"molecule": {
"id": "he1pyq3s0q4dxgrcx1byu2q6",
"inchikey": "DNYUZJBNRLKIPV-UHFFFAOYSA-N",
"smiles": "CCC(CC)c1ccc(Cl)c2nc3n(c12)CCCCN3c1cnc(OC)cc1C"
},
"children": [
{
"id": "cmisc0aku02jd7qddwf3ulw38",
"routeId": "cmisc0akt02ja7qddb8ktrbn5",
"moleculeId": "o7qqu3piuapv7zztixtd0kt1",
"parentId": "cmisc0aku02jc7qddpqe97ow7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090186879A1;0915;741902\",\"rsmi\":\"CCO[C:17]([CH2:16][CH2:15][CH2:14][n:13]1[c:12]2[c:6]([CH:3]([CH2:2][CH3:1])[CH2:4][CH3:5])[cH:7][cH:8][c:9]([Cl:10])[c:11]2[n:30][c:19]1[NH:20][c:21]1[c:22]([CH3:23])[cH:24][c:25]([O:26][CH3:27])[n:28][cH:29]1)=[O:18]>C1CCOC1.O.B.[Li+]>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[c:6]1[cH:7][cH:8][c:9]([Cl:10])[c:11]2[c:12]1[n:13]([CH2:14][CH2:15][CH2:16][CH2:17][OH:18])[c:19]([NH:20][c:21]1[c:22]([CH3:23])[cH:24][c:25]([O:26][CH3:27])[n:28][cH:29]1)[n:30]2\"}",
"molecule": {
"id": "o7qqu3piuapv7zztixtd0kt1",
"inchikey": "ZBMFRHSEVIVKHQ-UHFFFAOYSA-N",
"smiles": "CCC(CC)c1ccc(Cl)c2nc(Nc3cnc(OC)cc3C)n(CCCCO)c12"
},
"children": [
{
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"moleculeId": "iaj7cdr5n0cdgghktt4sphr8",
"parentId": "cmisc0aku02jd7qddwf3ulw38",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090186879A1;0911;741901\",\"rsmi\":\"Cl[c:10]1[n:9]([CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:23]2[c:22]([n:21]1)[c:32]([Cl:33])[cH:31][cH:30][c:24]2[CH:25]([CH2:26][CH3:27])[CH2:28][CH3:29].[NH2:11][c:12]1[c:13]([CH3:14])[cH:15][c:16]([O:17][CH3:18])[n:19][cH:20]1>CCOC(C)=O.CN1CCCC1=O.Cc1ccc(S(=O)(=O)O)cc1.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][n:9]1[c:10]([NH:11][c:12]2[c:13]([CH3:14])[cH:15][c:16]([O:17][CH3:18])[n:19][cH:20]2)[n:21][c:22]2[c:23]1[c:24]([CH:25]([CH2:26][CH3:27])[CH2:28][CH3:29])[cH:30][cH:31][c:32]2[Cl:33]\"}",
"molecule": {
"id": "iaj7cdr5n0cdgghktt4sphr8",
"inchikey": "JFFLCCUWOMVOGY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCn1c(Nc2cnc(OC)cc2C)nc2c(Cl)ccc(C(CC)CC)c21"
},
"children": [
{
"id": "cmisc0akv02jf7qddpqz8losw",
"routeId": "cmisc0akt02ja7qddb8ktrbn5",
"moleculeId": "htqvbqk9dp0vmrge4s3hmc4t",
"parentId": "cmisc0aku02je7qddxnbovt2k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090186879A1;0848;741886\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:11].O=[c:10]1[n:9]([CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:14]2[c:13]([nH:12]1)[c:23]([Cl:24])[cH:22][cH:21][c:15]2[CH:16]([CH2:17][CH3:18])[CH2:19][CH3:20]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][n:9]1[c:10]([Cl:11])[n:12][c:13]2[c:14]1[c:15]([CH:16]([CH2:17][CH3:18])[CH2:19][CH3:20])[cH:21][cH:22][c:23]2[Cl:24]\"}",
"molecule": {
"id": "htqvbqk9dp0vmrge4s3hmc4t",
"inchikey": "DCGRCFSAAVNKLO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCn1c(Cl)nc2c(Cl)ccc(C(CC)CC)c21"
},
"children": [
{
"id": "cmisc0akv02jh7qddabfyh0k0",
"routeId": "cmisc0akt02ja7qddb8ktrbn5",
"moleculeId": "rumnt88ljwghqbfncj5jb51r",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "MQYSTZYWRDLIDB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCn1c(=O)[nH]c2c(Cl)ccc(C(CC)CC)c21"
},
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},
{
"id": "cmisc0akv02ji7qddofd07lzu",
"routeId": "cmisc0akt02ja7qddb8ktrbn5",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
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}
]
},
{
"id": "cmisc0akv02jg7qddukr0i4zk",
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"moleculeId": "yn2qd5qcnlg4cdc1xtw5c545",
"parentId": "cmisc0aku02je7qddxnbovt2k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "PADDNCJJHROILV-UHFFFAOYSA-N",
"smiles": "COc1cc(C)c(N)cn1"
},
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}
]
}
]
}
]
}
]
}
}