Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccccc1C1CCC(C(=O)N[C@H]2CC[C@@H](O)CC2)CC1
InChiKey
VBXQUTUOVQUCAK-OWCVQMPJSA-N
Route Signature
f80557b67b6ebbed6994be09948c1549ed87e8ff8454f71808dd0eebf7c94661
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0avl03q97qdd8mchdy3d",
"signature": "f80557b67b6ebbed6994be09948c1549ed87e8ff8454f71808dd0eebf7c94661",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0avl03q87qddm3z9gzw1",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02265",
"moleculeId": "k1896hshsmdog0u2zh985q0r",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k1896hshsmdog0u2zh985q0r",
"inchikey": "VBXQUTUOVQUCAK-OWCVQMPJSA-N",
"smiles": "Cc1ccccc1C1CCC(C(=O)N[C@H]2CC[C@@H](O)CC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0avm03qa7qdddqlfb3ph",
"routeId": "cmisc0avl03q97qdd8mchdy3d",
"moleculeId": "k1896hshsmdog0u2zh985q0r",
"parentId": null,
"reactionStepId": "q3gsua0o2abhsh38ddlkaf5v",
"isLeaf": false,
"molecule": {
"id": "k1896hshsmdog0u2zh985q0r",
"inchikey": "VBXQUTUOVQUCAK-OWCVQMPJSA-N",
"smiles": "Cc1ccccc1C1CCC(C(=O)N[C@H]2CC[C@@H](O)CC2)CC1"
},
"reactionStep": {
"id": "q3gsua0o2abhsh38ddlkaf5v",
"reactionHash": "f5eebdbf6435309d9a3ff83a3189f7d7010f0e29743e3d47c842b3a7f87dfdc2",
"template": null,
"metadata": "{\"ID\":\"US20070208001A1;0505;491560\",\"rsmi\":\"[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][cH:22][cH:23]1>CO.[Pd]>[CH3:1][c:2]1[c:3]([CH:4]2[CH2:5][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][cH:22][cH:23]1\"}"
},
"children": [
{
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"routeId": "cmisc0avl03q97qdd8mchdy3d",
"moleculeId": "gwv3mqnaptrrhcig5mr1x2rn",
"parentId": "cmisc0avm03qa7qdddqlfb3ph",
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"isLeaf": false,
"molecule": {
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"inchikey": "QKWKWGDBSJTFFS-AYHJJNSGSA-N",
"smiles": "Cc1ccccc1C1=CCC(C(=O)N[C@H]2CC[C@@H](O)CC2)CC1"
},
"reactionStep": {
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"reactionHash": "38d545adf7c076031009bb0494892600d2c3e5e2e498d4266aa547744f992d2b",
"template": null,
"metadata": "{\"ID\":\"US20070208001A1;0503;491559\",\"rsmi\":\"Br[c:22]1[cH:21][cH:20][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)[c:2]([CH3:1])[cH:23]1>CO.[Pt]>[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][cH:22][cH:23]1\"}"
},
"children": [
{
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"isLeaf": false,
"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"
},
"reactionStep": {
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"reactionHash": "b6fa03a37b94086b9f33f87847c2d744b6bad71607f5524ac265336c54fcb76c",
"template": null,
"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\"}"
},
"children": [
{
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"moleculeId": "t69htbm5m6xrr918pd0fg7t4",
"parentId": "cmisc0avn03qc7qddd04xxls6",
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"isLeaf": false,
"molecule": {
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"inchikey": "PXJQNBLIHNNZBB-TUDZEASDSA-N",
"smiles": "Cc1cc(Br)ccc1C1(O)CCC(C(=O)N[C@H]2CC[C@@H](O)CC2)CC1"
},
"reactionStep": {
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"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\"}"
},
"children": [
{
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"routeId": "cmisc0avl03q97qdd8mchdy3d",
"moleculeId": "dd730zenfeuhhuqrs3yg5twg",
"parentId": "cmisc0avn03qd7qddtx8lowu2",
"reactionStepId": "ro6y0cr34cxobiamcuzanvwp",
"isLeaf": false,
"molecule": {
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"inchikey": "WNFMFZXVWUKWJV-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)ccc1C1(O)CCC(C(=O)O)CC1"
},
"reactionStep": {
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"template": null,
"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\"}"
},
"children": [
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"smiles": "CCOC(=O)C1CCC(O)(c2ccc(Br)cc2C)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\"}"
},
"children": [
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{
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{
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}
]
}
]
}
]
}
}