Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1F)c1ccc(-c2ccc(C(F)(F)F)cc2)c(C)c1
InChiKey
DFLDGRNLQYJKGV-UHFFFAOYSA-N
Route Content Hash
7cabd2e68111834cba39c61cdd526bb8e304f5865551b313c4fcd23ad3915ceb
Route Signature
bfaa4666a81212062b91cb6d0a8998a1a752c91b5c660ad364d9f3d8880da646
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc082r020z5iddbst1smf8",
"signature": "bfaa4666a81212062b91cb6d0a8998a1a752c91b5c660ad364d9f3d8880da646",
"contentHash": "7cabd2e68111834cba39c61cdd526bb8e304f5865551b313c4fcd23ad3915ceb",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc082r020y5idd3gx7r2l8",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01042",
"moleculeId": "gd9r9lct8vxvwz559ypuqkiu",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "gd9r9lct8vxvwz559ypuqkiu",
"inchikey": "DFLDGRNLQYJKGV-UHFFFAOYSA-N",
"smiles": "CCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1F)c1ccc(-c2ccc(C(F)(F)F)cc2)c(C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc082s02105iddfsbok2t0",
"routeId": "cmisc082r020z5iddbst1smf8",
"moleculeId": "gd9r9lct8vxvwz559ypuqkiu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07989457B2;0775;1097773\",\"rsmi\":\"CC[O:21][C:19]([CH2:18][CH2:17][NH:16][C:14]([c:13]1[cH:12][c:10]([F:11])[c:9]([O:8][CH:7]([CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[c:24]2[cH:25][c:26]([CH3:27])[c:28](-[c:29]3[cH:30][cH:31][c:32]([C:33]([F:34])([F:35])[F:36])[cH:37][cH:38]3)[cH:39][cH:40]2)[cH:23][cH:22]1)=[O:15])=[O:20]>CCO.[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]([O:8][c:9]1[c:10]([F:11])[cH:12][c:13]([C:14](=[O:15])[NH:16][CH2:17][CH2:18][C:19](=[O:20])[OH:21])[cH:22][cH:23]1)[c:24]1[cH:25][c:26]([CH3:27])[c:28](-[c:29]2[cH:30][cH:31][c:32]([C:33]([F:34])([F:35])[F:36])[cH:37][cH:38]2)[cH:39][cH:40]1\"}",
"molecule": {
"id": "gd9r9lct8vxvwz559ypuqkiu",
"inchikey": "DFLDGRNLQYJKGV-UHFFFAOYSA-N",
"smiles": "CCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1F)c1ccc(-c2ccc(C(F)(F)F)cc2)c(C)c1"
},
"children": [
{
"id": "cmisc082s02115idd3xweyzdt",
"routeId": "cmisc082r020z5iddbst1smf8",
"moleculeId": "ezi9f9920zoccmxiiws6j7k2",
"parentId": "cmisc082s02105iddfsbok2t0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07989457B2;0774;1097772\",\"rsmi\":\"O[c:9]1[c:10]([F:11])[cH:12][c:13]([C:14](=[O:15])[NH:16][CH2:17][CH2:18][C:19](=[O:20])[O:21][CH2:22][CH3:23])[cH:24][cH:25]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]([OH:8])[c:26]1[cH:27][c:28]([CH3:29])[c:30](-[c:31]2[cH:32][cH:33][c:34]([C:35]([F:36])([F:37])[F:38])[cH:39][cH:40]2)[cH:41][cH:42]1>CCCCP(CCCC)CCCC.CCOC(C)=O.Cc1ccccc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]([O:8][c:9]1[c:10]([F:11])[cH:12][c:13]([C:14](=[O:15])[NH:16][CH2:17][CH2:18][C:19](=[O:20])[O:21][CH2:22][CH3:23])[cH:24][cH:25]1)[c:26]1[cH:27][c:28]([CH3:29])[c:30](-[c:31]2[cH:32][cH:33][c:34]([C:35]([F:36])([F:37])[F:38])[cH:39][cH:40]2)[cH:41][cH:42]1\"}",
"molecule": {
"id": "ezi9f9920zoccmxiiws6j7k2",
"inchikey": "LBIYHJDFXFSPBA-UHFFFAOYSA-N",
"smiles": "CCCCCCC(Oc1ccc(C(=O)NCCC(=O)OCC)cc1F)c1ccc(-c2ccc(C(F)(F)F)cc2)c(C)c1"
},
"children": [
{
"id": "cmisc082s02125iddm392ypfv",
"routeId": "cmisc082r020z5iddbst1smf8",
"moleculeId": "dyqsq87lvsw9nnndbd0nc7t1",
"parentId": "cmisc082s02115idd3xweyzdt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07989457B2;0772;1097771\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[c:9]1[cH:10][c:11]([CH3:12])[c:13](-[c:14]2[cH:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[cH:24][cH:25]1>CCO.CCOC(C)=O.O=C(O)O.B.Cl.[Na+].[Na+].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]([OH:8])[c:9]1[cH:10][c:11]([CH3:12])[c:13](-[c:14]2[cH:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[cH:24][cH:25]1\"}",
"molecule": {
"id": "dyqsq87lvsw9nnndbd0nc7t1",
"inchikey": "QXIYDNYOTREBEF-UHFFFAOYSA-N",
"smiles": "CCCCCCC(O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(C)c1"
},
"children": [
{
"id": "cmisc082s02145idd9a8miwl1",
"routeId": "cmisc082r020z5iddbst1smf8",
"moleculeId": "y7jnrdmta439vgl6vpwl8fg1",
"parentId": "cmisc082s02125iddm392ypfv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07989457B2;0770;1097770\",\"rsmi\":\"Br[Mg][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].CON(C)[C:7](=[O:8])[c:9]1[cH:10][c:11]([CH3:12])[c:13](-[c:14]2[cH:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[cH:24][cH:25]1>C1CCOC1.CCOC(C)=O.O.Cl.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[c:9]1[cH:10][c:11]([CH3:12])[c:13](-[c:14]2[cH:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[cH:24][cH:25]1\"}",
"molecule": {
"id": "y7jnrdmta439vgl6vpwl8fg1",
"inchikey": "XOUUNOLAHYWWPK-UHFFFAOYSA-N",
"smiles": "CCCCCCC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(C)c1"
},
"children": [
{
"id": "cmisc082t02175idd7cjr9thi",
"routeId": "cmisc082r020z5iddbst1smf8",
"moleculeId": "wrpou3py4bwjie3gpd07rj83",
"parentId": "cmisc082s02145idd9a8miwl1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wrpou3py4bwjie3gpd07rj83",
"inchikey": "SFXUWNMDTWQSHE-UHFFFAOYSA-M",
"smiles": "CCCCC[CH2][Mg][Br]"
},
"children": []
},
{
"id": "cmisc082t02185iddhp39vys0",
"routeId": "cmisc082r020z5iddbst1smf8",
"moleculeId": "om1upwoda0qfm5e1748i3d9d",
"parentId": "cmisc082s02145idd9a8miwl1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "om1upwoda0qfm5e1748i3d9d",
"inchikey": "WDRPPNKLJBRLGP-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(C)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc082s02135iddhycb73d0",
"routeId": "cmisc082r020z5iddbst1smf8",
"moleculeId": "l2aw58z8ce0c0n1ctr5we1ro",
"parentId": "cmisc082s02115idd3xweyzdt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07989457B2;0758;1097765\",\"rsmi\":\"O[C:9](=[O:10])[c:11]1[cH:12][c:13]([F:14])[c:15]([OH:16])[cH:17][cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH2:8]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F.O.Cl.N.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][C:9](=[O:10])[c:11]1[cH:12][c:13]([F:14])[c:15]([OH:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "l2aw58z8ce0c0n1ctr5we1ro",
"inchikey": "CNDXMQQBRJZNBU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCNC(=O)c1ccc(O)c(F)c1"
},
"children": [
{
"id": "cmisc082s02155iddswxygp87",
"routeId": "cmisc082r020z5iddbst1smf8",
"moleculeId": "b20ce5agers113md0yzkac50",
"parentId": "cmisc082s02135iddhycb73d0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b20ce5agers113md0yzkac50",
"inchikey": "GSQBIOQCECCMOQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN"
},
"children": []
},
{
"id": "cmisc082s02165iddwf5ae3zx",
"routeId": "cmisc082r020z5iddbst1smf8",
"moleculeId": "yyn3fn9u644gd3lhe8dvz32l",
"parentId": "cmisc082s02135iddhycb73d0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "IUSDEKNMCOUBEE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(O)c(F)c1"
},
"children": []
}
]
}
]
}
]
}
}