Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1ccc(-c2ccc(C3CCC(C(=O)N[C@H]4CC[C@@H](O)CC4)CC3)c(C)c2)cc1
InChiKey
AEONNZZSCMEECP-IZBOIQIVSA-N
Route Content Hash
d741b45c9591ae6a630ab144aff57dbf536deb07aea5e4bedacbc9084dab6e85
Route Signature
619a672ac050385e03031bd09b9a5c67e240a39318f0d8592fb376c38df49858
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": "cmisc00ki03jn19dd4qn2cpff",
"signature": "619a672ac050385e03031bd09b9a5c67e240a39318f0d8592fb376c38df49858",
"contentHash": "d741b45c9591ae6a630ab144aff57dbf536deb07aea5e4bedacbc9084dab6e85",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0auv03no7qddr31mo9gn",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09501",
"moleculeId": "hkgp3q8aumt0uyh62sxtkn46",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hkgp3q8aumt0uyh62sxtkn46",
"inchikey": "AEONNZZSCMEECP-IZBOIQIVSA-N",
"smiles": "CNC(=O)c1ccc(-c2ccc(C3CCC(C(=O)N[C@H]4CC[C@@H](O)CC4)CC3)c(C)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00kk03jo19ddifg9pd86",
"routeId": "cmisc00ki03jn19dd4qn2cpff",
"moleculeId": "hkgp3q8aumt0uyh62sxtkn46",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070208001A1;0499;491558\",\"rsmi\":\"[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][c:11]([CH3:12])[c:13]([C:14]3=[CH:15][CH2:16][CH:17]([C:18](=[O:19])[NH:20][C@H:21]4[CH2:22][CH2:23][C@@H:24]([OH:25])[CH2:26][CH2:27]4)[CH2:28][CH2:29]3)[cH:30][cH:31]2)[cH:32][cH:33]1>CO.[Pd]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][c:11]([CH3:12])[c:13]([CH:14]3[CH2:15][CH2:16][CH:17]([C:18](=[O:19])[NH:20][C@H:21]4[CH2:22][CH2:23][C@@H:24]([OH:25])[CH2:26][CH2:27]4)[CH2:28][CH2:29]3)[cH:30][cH:31]2)[cH:32][cH:33]1\"}",
"molecule": {
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"inchikey": "AEONNZZSCMEECP-IZBOIQIVSA-N",
"smiles": "CNC(=O)c1ccc(-c2ccc(C3CCC(C(=O)N[C@H]4CC[C@@H](O)CC4)CC3)c(C)c2)cc1"
},
"children": [
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20070208001A1;0496;491556\",\"rsmi\":\"Br[c:9]1[cH:10][c:11]([CH3:12])[c:13]([C:14]2=[CH:15][CH2:16][CH:17]([C:18](=[O:19])[NH:20][C@H:21]3[CH2:22][CH2:23][C@@H:24]([OH:25])[CH2:26][CH2:27]3)[CH2:28][CH2:29]2)[cH:30][cH:31]1.OB(O)[c:8]1[cH:7][cH:6][c:5]([C:3]([NH:2][CH3:1])=[O:4])[cH:33][cH:32]1>C1COCCO1.O.O=P(O)(O)O.[K+].[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][c:11]([CH3:12])[c:13]([C:14]3=[CH:15][CH2:16][CH:17]([C:18](=[O:19])[NH:20][C@H:21]4[CH2:22][CH2:23][C@@H:24]([OH:25])[CH2:26][CH2:27]4)[CH2:28][CH2:29]3)[cH:30][cH:31]2)[cH:32][cH:33]1\"}",
"molecule": {
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"inchikey": "SFHIKHKUNINKGT-WINZOAQQSA-N",
"smiles": "CNC(=O)c1ccc(-c2ccc(C3=CCC(C(=O)N[C@H]4CC[C@@H](O)CC4)CC3)c(C)c2)cc1"
},
"children": [
{
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},
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},
{
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"metadata": "{\"ID\":\"US20070208001A1;0488;491553\",\"rsmi\":\"O[C:4]1([c:3]2[c:2]([CH3:1])[cH:24][c:22]([Br:23])[cH:21][cH:20]2)[CH2:5][CH2:6][CH:7]([C:8](=[O:9])[NH:10][C@H:11]2[CH2:12][CH2:13][C@@H:14]([OH:15])[CH2:16][CH2:17]2)[CH2:18][CH2:19]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[c:3]([C:4]2=[CH:5][CH2:6][CH:7]([C:8](=[O:9])[NH:10][C@H:11]3[CH2:12][CH2:13][C@@H:14]([OH:15])[CH2:16][CH2:17]3)[CH2:18][CH2:19]2)[cH:20][cH:21][c:22]([Br:23])[cH:24]1\"}",
"molecule": {
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"inchikey": "WXWOTCVEDJDIJV-ZNXRZULTSA-N",
"smiles": "Cc1cc(Br)ccc1C1=CCC(C(=O)N[C@H]2CC[C@@H](O)CC2)CC1"
},
"children": [
{
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"moleculeId": "t69htbm5m6xrr918pd0fg7t4",
"parentId": "cmisc00kl03jr19ddnz227fty",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070208001A1;0486;491552\",\"rsmi\":\"O[C:9]([CH:8]1[CH2:7][CH2:6][C:4]([c:3]2[c:2]([CH3:1])[cH:25][c:23]([Br:24])[cH:22][cH:21]2)([OH:5])[CH2:20][CH2:19]1)=[O:10].[NH2:11][C@H:12]1[CH2:13][CH2:14][C@@H:15]([OH:16])[CH2:17][CH2:18]1>CN(C)C=O.CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.CN1CCOCC1.Cl.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[c:3]([C:4]2([OH:5])[CH2:6][CH2:7][CH:8]([C:9](=[O:10])[NH:11][C@H:12]3[CH2:13][CH2:14][C@@H:15]([OH:16])[CH2:17][CH2:18]3)[CH2:19][CH2:20]2)[cH:21][cH:22][c:23]([Br:24])[cH:25]1\"}",
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"smiles": "Cc1cc(Br)ccc1C1(O)CCC(C(=O)N[C@H]2CC[C@@H](O)CC2)CC1"
},
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{
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"metadata": "{\"ID\":\"US20070208001A1;0484;491551\",\"rsmi\":\"CC[O:11][C:9]([CH:8]1[CH2:7][CH2:6][C:4]([c:3]2[c:2]([CH3:1])[cH:18][c:16]([Br:17])[cH:15][cH:14]2)([OH:5])[CH2:13][CH2:12]1)=[O:10]>CO.O.O.[Li+].O>[CH3:1][c:2]1[c:3]([C:4]2([OH:5])[CH2:6][CH2:7][CH:8]([C:9](=[O:10])[OH:11])[CH2:12][CH2:13]2)[cH:14][cH:15][c:16]([Br:17])[cH:18]1\"}",
"molecule": {
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"smiles": "Cc1cc(Br)ccc1C1(O)CCC(C(=O)O)CC1"
},
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"metadata": "{\"ID\":\"US20070208001A1;0482;491550\",\"rsmi\":\"I[c:11]1[c:12]([CH3:13])[cH:14][c:15]([Br:16])[cH:17][cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH2:19][CH2:20]1>C1CCOC1.CC(C)[Mg]Br>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9]([OH:10])([c:11]2[c:12]([CH3:13])[cH:14][c:15]([Br:16])[cH:17][cH:18]2)[CH2:19][CH2:20]1\"}",
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{
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]
}
}