Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1ccnc(-c2ccccc2)c1
InChiKey
GMHDBOBAFPCKKE-UHFFFAOYSA-N
Route Content Hash
0dfade9e2d053a066dca79c4fd072c53ec2ac4bf78f10144957df3beb4e0b148
Route Signature
0a56b796cfa1f4c44cb89fc79d5a898a83e4430645dca66f71c05b5c0d4c0685
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a3p00sr7qddb2abmq68",
"signature": "0a56b796cfa1f4c44cb89fc79d5a898a83e4430645dca66f71c05b5c0d4c0685",
"contentHash": "0dfade9e2d053a066dca79c4fd072c53ec2ac4bf78f10144957df3beb4e0b148",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3p00sq7qddvl0hqclx",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08033",
"moleculeId": "ztbdasogvb5pm30bt5l9egeo",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ztbdasogvb5pm30bt5l9egeo",
"inchikey": "GMHDBOBAFPCKKE-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccnc(-c2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3p00ss7qddlzofhjyy",
"routeId": "cmisc0a3p00sr7qddb2abmq68",
"moleculeId": "ztbdasogvb5pm30bt5l9egeo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160099425A1;0114;1860780\",\"rsmi\":\"[CH2:1]=[C:2]([CH3:3])[c:4]1[cH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:13][cH:14][cH:15]1>CCO.[Pd].[Pt]>[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "ztbdasogvb5pm30bt5l9egeo",
"inchikey": "GMHDBOBAFPCKKE-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccnc(-c2ccccc2)c1"
},
"children": [
{
"id": "cmisc0a3q00st7qddkat1vonw",
"routeId": "cmisc0a3p00sr7qddb2abmq68",
"moleculeId": "yve5ost4rdkz20cmawagnvgp",
"parentId": "cmisc0a3p00ss7qddlzofhjyy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160099425A1;0113;1860779\",\"rsmi\":\"CC1(C)OB([C:2](=[CH2:1])[CH3:3])OC1(C)C.Cl[c:4]1[cH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:13][cH:14][cH:15]1>COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1ccccc1.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=P(O)(O)O.[K+].[K+].[K+].[Pd].[Pd]>[CH2:1]=[C:2]([CH3:3])[c:4]1[cH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "yve5ost4rdkz20cmawagnvgp",
"inchikey": "NENBRCSAOVNCRO-UHFFFAOYSA-N",
"smiles": "C=C(C)c1ccnc(-c2ccccc2)c1"
},
"children": [
{
"id": "cmisc0a3q00su7qddfb3b82ql",
"routeId": "cmisc0a3p00sr7qddb2abmq68",
"moleculeId": "tok35g4fm2y2l3lhljy96wjs",
"parentId": "cmisc0a3q00st7qddkat1vonw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tok35g4fm2y2l3lhljy96wjs",
"inchikey": "SVSUYEJKNSMKKW-UHFFFAOYSA-N",
"smiles": "C=C(C)B1OC(C)(C)C(C)(C)O1"
},
"children": []
},
{
"id": "cmisc0a3q00sv7qdd18gxrhze",
"routeId": "cmisc0a3p00sr7qddb2abmq68",
"moleculeId": "d8iyxf68jyb48en123nkan7l",
"parentId": "cmisc0a3q00st7qddkat1vonw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160099425A1;0112;1860778\",\"rsmi\":\"Cl[c:4]1[cH:3][c:2]([Cl:1])[cH:13][cH:12][n:11]1.OB(O)[c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1>COCCOC.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[Cl:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[n:11][cH:12][cH:13]1\"}",
"molecule": {
"id": "d8iyxf68jyb48en123nkan7l",
"inchikey": "BFRWDRFLYBYSFX-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(-c2ccccc2)c1"
},
"children": [
{
"id": "cmisc0a3q00sw7qdd5o8jvle5",
"routeId": "cmisc0a3p00sr7qddb2abmq68",
"moleculeId": "evsep3trnrozkpadbw0i9yz5",
"parentId": "cmisc0a3q00sv7qdd18gxrhze",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evsep3trnrozkpadbw0i9yz5",
"inchikey": "TYPVHTOETJVYIV-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(Cl)c1"
},
"children": []
},
{
"id": "cmisc0a3q00sx7qddtfn0vr2t",
"routeId": "cmisc0a3p00sr7qddb2abmq68",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
"parentId": "cmisc0a3q00sv7qdd18gxrhze",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wyu0ac67w7zr1yrh8gd7rvdj",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}