Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(CCOc2ccc(C3(O)CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1=O
InChiKey
QTOUNOBESCFQKJ-UHFFFAOYSA-N
Route Content Hash
a97dd37e1d6a75a64f9c12320bc9616233b79f3549f37d4d0783338e123dc3b3
Route Signature
f1ac825a540a27c900dca5c435f910c95b1e930824a1f450af5e56f74ce529d8
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07j000275idd9brfmyci",
"signature": "f1ac825a540a27c900dca5c435f910c95b1e930824a1f450af5e56f74ce529d8",
"contentHash": "a97dd37e1d6a75a64f9c12320bc9616233b79f3549f37d4d0783338e123dc3b3",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07j000265iddkg8kbh00",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06734",
"moleculeId": "l8222gr29w2vmgacjhafg7bu",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "l8222gr29w2vmgacjhafg7bu",
"inchikey": "QTOUNOBESCFQKJ-UHFFFAOYSA-N",
"smiles": "CN1CCN(CCOc2ccc(C3(O)CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07j100285iddsbpaew37",
"routeId": "cmisc07j000275idd9brfmyci",
"moleculeId": "l8222gr29w2vmgacjhafg7bu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292222A1;0290;974542\",\"rsmi\":\"O[c:9]1[cH:10][cH:11][c:12]([C:13]2([OH:14])[CH2:15][CH2:16][N:17]([c:18]3[n:19][n:20]4[c:21]([n:22][n:23][c:24]4[C:25]([F:26])([F:27])[F:28])[cH:29][cH:30]3)[CH2:31][CH2:32]2)[cH:33][cH:34]1.[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7][OH:8])[CH2:35][C:36]1=[O:37]>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.CCOCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7][O:8][c:9]2[cH:10][cH:11][c:12]([C:13]3([OH:14])[CH2:15][CH2:16][N:17]([c:18]4[n:19][n:20]5[c:21]([n:22][n:23][c:24]5[C:25]([F:26])([F:27])[F:28])[cH:29][cH:30]4)[CH2:31][CH2:32]3)[cH:33][cH:34]2)[CH2:35][C:36]1=[O:37]\"}",
"molecule": {
"id": "l8222gr29w2vmgacjhafg7bu",
"inchikey": "QTOUNOBESCFQKJ-UHFFFAOYSA-N",
"smiles": "CN1CCN(CCOc2ccc(C3(O)CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1=O"
},
"children": [
{
"id": "cmisc07j100295idd5ven2xof",
"routeId": "cmisc07j000275idd9brfmyci",
"moleculeId": "w2kinl816bjq61wj3tigu4qc",
"parentId": "cmisc07j100285iddsbpaew37",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292222A1;0293;974543\",\"rsmi\":\"Br[CH2:6][CH2:7][OH:8].[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:9][C:10]1=[O:11]>C1CCOC1.O=C(O)O.[K+].[K+]>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7][OH:8])[CH2:9][C:10]1=[O:11]\"}",
"molecule": {
"id": "w2kinl816bjq61wj3tigu4qc",
"inchikey": "IXEQIZJFLXONEU-UHFFFAOYSA-N",
"smiles": "CN1CCN(CCO)CC1=O"
},
"children": [
{
"id": "cmisc07j1002b5idd6k3nz0ob",
"routeId": "cmisc07j000275idd9brfmyci",
"moleculeId": "pt08pvygz67m6fynry6l8qju",
"parentId": "cmisc07j100295idd5ven2xof",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pt08pvygz67m6fynry6l8qju",
"inchikey": "KJCIMSSFGUGTGA-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1=O"
},
"children": []
},
{
"id": "cmisc07j1002c5idd2fknfqqs",
"routeId": "cmisc07j000275idd9brfmyci",
"moleculeId": "dqhoaydu611ry0cm3yd2xs7o",
"parentId": "cmisc07j100295idd5ven2xof",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqhoaydu611ry0cm3yd2xs7o",
"inchikey": "LDLCZOVUSADOIV-UHFFFAOYSA-N",
"smiles": "OCCBr"
},
"children": []
}
]
},
{
"id": "cmisc07j1002a5iddtuzbbli9",
"routeId": "cmisc07j000275idd9brfmyci",
"moleculeId": "d142zde5czm99q0k3ch8c10p",
"parentId": "cmisc07j100285iddsbpaew37",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292222A1;0300;974546\",\"rsmi\":\"Cl[c:11]1[n:12][n:13]2[c:14]([n:15][n:16][c:17]2[C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]1.[OH:1][c:2]1[cH:3][cH:4][c:5]([C:6]2([OH:7])[CH2:8][CH2:9][NH:10][CH2:24][CH2:25]2)[cH:26][cH:27]1>CCN(C(C)C)C(C)C.CN(C)C=O>[OH:1][c:2]1[cH:3][cH:4][c:5]([C:6]2([OH:7])[CH2:8][CH2:9][N:10]([c:11]3[n:12][n:13]4[c:14]([n:15][n:16][c:17]4[C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]3)[CH2:24][CH2:25]2)[cH:26][cH:27]1\"}",
"molecule": {
"id": "d142zde5czm99q0k3ch8c10p",
"inchikey": "GQWCQUYLSMAECK-UHFFFAOYSA-N",
"smiles": "Oc1ccc(C2(O)CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1"
},
"children": [
{
"id": "cmisc07j2002d5iddcsf9z8e1",
"routeId": "cmisc07j000275idd9brfmyci",
"moleculeId": "wf3a9i7m5rsfzn77skfeettl",
"parentId": "cmisc07j1002a5iddtuzbbli9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wf3a9i7m5rsfzn77skfeettl",
"inchikey": "IJESFQCCOFNOQG-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1nnc2ccc(Cl)nn12"
},
"children": []
},
{
"id": "cmisc07j2002e5iddrlp8x87z",
"routeId": "cmisc07j000275idd9brfmyci",
"moleculeId": "wibm69v9n5qzyu79rg1irbrb",
"parentId": "cmisc07j1002a5iddtuzbbli9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wibm69v9n5qzyu79rg1irbrb",
"inchikey": "ZIYRFSOIBBGGDC-UHFFFAOYSA-N",
"smiles": "Oc1ccc(C2(O)CCNCC2)cc1"
},
"children": []
}
]
}
]
}
}