Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OC1=CCC(COc2ccc(S(C)(=O)=O)cc2F)CC1
InChiKey
ZPCCXUKGIUBSIU-UHFFFAOYSA-N
Route Content Hash
e17fedaf0f5a5fc3667b403dc24b1317f2e1063b9ec900a65570ff36c7e71ae6
Route Signature
736ea667d420e98991889083574cd3c510bc151b18ab78f249021890b3e086e4
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00hd036519ddb1f34dn8",
"signature": "736ea667d420e98991889083574cd3c510bc151b18ab78f249021890b3e086e4",
"contentHash": "e17fedaf0f5a5fc3667b403dc24b1317f2e1063b9ec900a65570ff36c7e71ae6",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00hc036419ddk6ldg2eh",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00298",
"moleculeId": "kf6um1gcy2ksno7ya15jj5a5",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kf6um1gcy2ksno7ya15jj5a5",
"inchikey": "ZPCCXUKGIUBSIU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OC1=CCC(COc2ccc(S(C)(=O)=O)cc2F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00hd036619ddp9i94my0",
"routeId": "cmisc00hd036519ddb1f34dn8",
"moleculeId": "kf6um1gcy2ksno7ya15jj5a5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066369A1;1156;1496287\",\"rsmi\":\"O=S(=O)(O[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])C(F)(F)F.[O:8]=[C:9]1[CH2:10][CH2:11][CH:12]([CH2:13][O:14][c:15]2[c:16]([F:17])[cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[cH:24][cH:25]2)[CH2:26][CH2:27]1>CCN(C(C)C)C(C)C.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][C:9]1=[CH:10][CH2:11][CH:12]([CH2:13][O:14][c:15]2[c:16]([F:17])[cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[cH:24][cH:25]2)[CH2:26][CH2:27]1\"}",
"molecule": {
"id": "kf6um1gcy2ksno7ya15jj5a5",
"inchikey": "ZPCCXUKGIUBSIU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OC1=CCC(COc2ccc(S(C)(=O)=O)cc2F)CC1"
},
"children": [
{
"id": "cmisc00he036719ddg0a4aq1v",
"routeId": "cmisc00hd036519ddb1f34dn8",
"moleculeId": "jye7s3n5akdnwcwf7pi88iti",
"parentId": "cmisc00hd036619ddp9i94my0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jye7s3n5akdnwcwf7pi88iti",
"inchikey": "WLLIXJBWWFGEHT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F"
},
"children": []
},
{
"id": "cmisc00he036819dd9x3qsavx",
"routeId": "cmisc00hd036519ddb1f34dn8",
"moleculeId": "aefzqofm974m56216zht92u3",
"parentId": "cmisc00hd036619ddp9i94my0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066369A1;1182;1496297\",\"rsmi\":\"C1C[O:16][C:15]2(O1)[CH2:14][CH2:13][CH:12]([CH2:11][O:10][c:9]1[c:7]([F:8])[cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:20][cH:19]1)[CH2:18][CH2:17]2>C1CCOC1.Cl.O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([F:8])[c:9]([O:10][CH2:11][CH:12]2[CH2:13][CH2:14][C:15](=[O:16])[CH2:17][CH2:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "aefzqofm974m56216zht92u3",
"inchikey": "MXBXZMZGHWFHFY-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(OCC2CCC(=O)CC2)c(F)c1"
},
"children": [
{
"id": "cmisc00he036919ddnq19q8s8",
"routeId": "cmisc00hd036519ddb1f34dn8",
"moleculeId": "zu55z1p970ozrwlsoy22yyq3",
"parentId": "cmisc00he036819dd9x3qsavx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066369A1;1181;1496296\",\"rsmi\":\"CS(=O)(=O)O[CH2:11][CH:12]1[CH2:13][CH2:14][C:15]2([CH2:16][CH2:17]1)[O:18][CH2:19][CH2:20][O:21]2.[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([F:8])[c:9]([OH:10])[cH:22][cH:23]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([F:8])[c:9]([O:10][CH2:11][CH:12]2[CH2:13][CH2:14][C:15]3([CH2:16][CH2:17]2)[O:18][CH2:19][CH2:20][O:21]3)[cH:22][cH:23]1\"}",
"molecule": {
"id": "zu55z1p970ozrwlsoy22yyq3",
"inchikey": "ROAMJGFKNPZKHL-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(OCC2CCC3(CC2)OCCO3)c(F)c1"
},
"children": [
{
"id": "cmisc00he036a19ddah117ysy",
"routeId": "cmisc00hd036519ddb1f34dn8",
"moleculeId": "fbw0zj5dv6yj6u18vz128xwi",
"parentId": "cmisc00he036919ddnq19q8s8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066369A1;1180;1496295\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2\"}",
"molecule": {
"id": "fbw0zj5dv6yj6u18vz128xwi",
"inchikey": "PDQMFNUVJGFAEQ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCC1CCC2(CC1)OCCO2"
},
"children": [
{
"id": "cmisc00he036c19ddzi66eegc",
"routeId": "cmisc00hd036519ddb1f34dn8",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc00he036a19ddah117ysy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc00he036d19ddj6kogn66",
"routeId": "cmisc00hd036519ddb1f34dn8",
"moleculeId": "o8a7zky7uxoddtmpcvhb7ft2",
"parentId": "cmisc00he036a19ddah117ysy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066369A1;1179;1496294\",\"rsmi\":\"CCO[C:2](=[O:1])[CH:3]1[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2>C1CCOC1.B.[Li+]>[OH:1][CH2:2][CH:3]1[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2\"}",
"molecule": {
"id": "o8a7zky7uxoddtmpcvhb7ft2",
"inchikey": "YXNMORHRGMYQKF-UHFFFAOYSA-N",
"smiles": "OCC1CCC2(CC1)OCCO2"
},
"children": [
{
"id": "cmisc00he036e19ddh9dsj8v2",
"routeId": "cmisc00hd036519ddb1f34dn8",
"moleculeId": "vdbzwlbn3rapkbaly3dktyte",
"parentId": "cmisc00he036d19ddj6kogn66",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066369A1;1178;1496293\",\"rsmi\":\"O[CH2:13][CH2:14][OH:15].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:12])[CH2:10][CH2:11]1>Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1.O.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9]2([CH2:10][CH2:11]1)[O:12][CH2:13][CH2:14][O:15]2\"}",
"molecule": {
"id": "vdbzwlbn3rapkbaly3dktyte",
"inchikey": "UXXWGBLTOSRBAY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCC2(CC1)OCCO2"
},
"children": [
{
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"routeId": "cmisc00hd036519ddb1f34dn8",
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"parentId": "cmisc00he036e19ddh9dsj8v2",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
"id": "l8b3678pfx6lw1q7cqm83m1x",
"inchikey": "ZXYAWONOWHSQRU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCC(=O)CC1"
},
"children": []
},
{
"id": "cmisc00hf036g19ddjpcpch9n",
"routeId": "cmisc00hd036519ddb1f34dn8",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisc00he036e19ddh9dsj8v2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
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}
]
}
]
}
]
},
{
"id": "cmisc00he036b19ddvu1oqueh",
"routeId": "cmisc00hd036519ddb1f34dn8",
"moleculeId": "umtfhl3l2wuvrrcd0sy1kbug",
"parentId": "cmisc00he036919ddnq19q8s8",
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"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "OVEMQCGVMRIIHW-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(O)c(F)c1"
},
"children": []
}
]
}
]
}
]
}
}