Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1N
InChiKey
HMXBXQYZVUIJMK-UHFFFAOYSA-N
Route Content Hash
66a2eb1b94b8611239b1fbe49c6b2dd81c4d46fc49ccc3c86e29cf73831d27db
Route Signature
71c0d4974662fd586fa1ece9efd4e8ccf2bc92639a7c33bae4c888994fc882ca
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwu300lezfddva92n2eo",
"signature": "71c0d4974662fd586fa1ece9efd4e8ccf2bc92639a7c33bae4c888994fc882ca",
"contentHash": "66a2eb1b94b8611239b1fbe49c6b2dd81c4d46fc49ccc3c86e29cf73831d27db",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwu300ldzfddl53ff939",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-05468",
"moleculeId": "jt9urir1z47oq9jdrb21e33i",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jt9urir1z47oq9jdrb21e33i",
"inchikey": "HMXBXQYZVUIJMK-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwu400lfzfdd26irbfv3",
"routeId": "cmisbzwu300lezfddva92n2eo",
"moleculeId": "jt9urir1z47oq9jdrb21e33i",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009688A1;0459;1818188\",\"rsmi\":\"O[C:8]([c:7]1[cH:6][c:4]([NH2:5])[c:3]([CH2:2][CH3:1])[cH:29][cH:28]1)=[O:9].[NH:10]1[CH2:11][CH2:12][CH:13]([c:14]2[cH:15][cH:16][c:17](-[c:18]3[cH:19][n:20]([CH3:21])[n:22][cH:23]3)[cH:24][cH:25]2)[CH2:26][CH2:27]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([C:8](=[O:9])[N:10]2[CH2:11][CH2:12][CH:13]([c:14]3[cH:15][cH:16][c:17](-[c:18]4[cH:19][n:20]([CH3:21])[n:22][cH:23]4)[cH:24][cH:25]3)[CH2:26][CH2:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "jt9urir1z47oq9jdrb21e33i",
"inchikey": "HMXBXQYZVUIJMK-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1N"
},
"children": [
{
"id": "cmisbzwu400lgzfddn6rsgovb",
"routeId": "cmisbzwu300lezfddva92n2eo",
"moleculeId": "prjeo51ouu9mdddz43p5tutq",
"parentId": "cmisbzwu400lfzfdd26irbfv3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009688A1;0458;1818187\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([CH2:2][CH3:1])[cH:12][cH:11][c:7]([C:8](=[O:9])[OH:10])[cH:6]1>CO.[Pd]>[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][cH:12]1\"}",
"molecule": {
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"inchikey": "LLZSVDFDTYGEEG-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(=O)O)cc1N"
},
"children": [
{
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"moleculeId": "xa1p6nwxzoiejeof1m3390m8",
"parentId": "cmisbzwu400lgzfddn6rsgovb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009688A1;0457;1818186\",\"rsmi\":\"O[N+:5](=[O:6])[O-:7].[CH3:1][CH2:2][c:3]1[cH:4][cH:8][c:9]([C:10](=[O:11])[OH:12])[cH:13][cH:14]1>O.O=S(=O)(O)O>[CH3:1][CH2:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][c:9]([C:10](=[O:11])[OH:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "xa1p6nwxzoiejeof1m3390m8",
"inchikey": "DUTYVLOGZGRKMA-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(=O)O)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzwu500lkzfdd3z05zlij",
"routeId": "cmisbzwu300lezfddva92n2eo",
"moleculeId": "iier4fa3hbsqhv5247q62d4f",
"parentId": "cmisbzwu500lizfdddit411my",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iier4fa3hbsqhv5247q62d4f",
"inchikey": "ZQVKTHRQIXSMGY-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(=O)O)cc1"
},
"children": []
},
{
"id": "cmisbzwu500llzfddbji8znf7",
"routeId": "cmisbzwu300lezfddva92n2eo",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisbzwu500lizfdddit411my",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwu500lhzfdd4nj7q6q3",
"routeId": "cmisbzwu300lezfddva92n2eo",
"moleculeId": "rlhpfbosfycn2c4qh7w7olw5",
"parentId": "cmisbzwu400lfzfdd26irbfv3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009688A1;0446;1818179\",\"rsmi\":\"[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9]3=[CH:10][CH2:11][NH:12][CH2:13][CH2:14]3)[cH:15][cH:16]2)[cH:17][n:18]1>CO.[Pd]>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([CH:9]3[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]3)[cH:15][cH:16]2)[cH:17][n:18]1\"}",
"molecule": {
"id": "rlhpfbosfycn2c4qh7w7olw5",
"inchikey": "OGJKUKJAPYSUND-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2ccc(C3CCNCC3)cc2)cn1"
},
"children": [
{
"id": "cmisbzwu500ljzfddavt4s78l",
"routeId": "cmisbzwu300lezfddva92n2eo",
"moleculeId": "cmyb8w4ea1xbe1iuucwiazct",
"parentId": "cmisbzwu500lhzfdd4nj7q6q3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009688A1;0445;1818178\",\"rsmi\":\"Br[c:5]1[cH:6][cH:7][c:8]([C:9]2=[CH:10][CH2:11][NH:12][CH2:13][CH2:14]2)[cH:15][cH:16]1.CC1(C)OB([c:4]2[cH:3][n:2]([CH3:1])[n:18][cH:17]2)OC1(C)C>C1COCCO1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)O.[Na+].[Na+]>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9]3=[CH:10][CH2:11][NH:12][CH2:13][CH2:14]3)[cH:15][cH:16]2)[cH:17][n:18]1\"}",
"molecule": {
"id": "cmyb8w4ea1xbe1iuucwiazct",
"inchikey": "TYRFQTLHOGMVPR-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2ccc(C3=CCNCC3)cc2)cn1"
},
"children": [
{
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"moleculeId": "tk2bi0hgevq0w7nurgnbvxlw",
"parentId": "cmisbzwu500ljzfddavt4s78l",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "FDRGGAPHXGEHPI-UHFFFAOYSA-N",
"smiles": "Brc1ccc(C2=CCNCC2)cc1"
},
"children": []
},
{
"id": "cmisbzwu500lnzfdd35vh32db",
"routeId": "cmisbzwu300lezfddva92n2eo",
"moleculeId": "rybh8v5j44gesxkqk64wvuz5",
"parentId": "cmisbzwu500ljzfddavt4s78l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1"
},
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}
]
}
]
}
]
}
}