Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CCc1ccc(Cc2ccccc2O)cc1
InChiKey
NDIRMXVFHUGRNW-UHFFFAOYSA-N
Route Content Hash
2b97e69766988ad5d6b403b665d727fbc3ed5533558f7ab259e37015c480ccba
Route Signature
9c2c9850ca6df77a8e8a7801ea2db7d34891fe1234ecd83c76646f679e7dd88e
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0an902tb7qdd3n66inr3",
"signature": "9c2c9850ca6df77a8e8a7801ea2db7d34891fe1234ecd83c76646f679e7dd88e",
"contentHash": "2b97e69766988ad5d6b403b665d727fbc3ed5533558f7ab259e37015c480ccba",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0an902ta7qdd0hwpxzld",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01313",
"moleculeId": "hwwlmr2mm8vu7y23y6frbhoh",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hwwlmr2mm8vu7y23y6frbhoh",
"inchikey": "NDIRMXVFHUGRNW-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(Cc2ccccc2O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ana02tc7qdd42iill6j",
"routeId": "cmisc0an902tb7qdd3n66inr3",
"moleculeId": "hwwlmr2mm8vu7y23y6frbhoh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050113315A1;0080;253102\",\"rsmi\":\"c1ccc(C[O:11][c:10]2[c:9]([CH2:8][c:7]3[cH:6][cH:5][c:4]([CH2:3][C:2]#[N:1])[cH:17][cH:16]3)[cH:15][cH:14][cH:13][cH:12]2)cc1>CSC.O.O=C(O)C(F)(F)F>[N:1]#[C:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][c:9]2[c:10]([OH:11])[cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "hwwlmr2mm8vu7y23y6frbhoh",
"inchikey": "NDIRMXVFHUGRNW-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(Cc2ccccc2O)cc1"
},
"children": [
{
"id": "cmisc0anb02td7qddgpmhqzt5",
"routeId": "cmisc0an902tb7qdd3n66inr3",
"moleculeId": "tzdma6e7f98rwybjngxa4up1",
"parentId": "cmisc0ana02tc7qdd42iill6j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050113315A1;0078;253101\",\"rsmi\":\"Cl[CH2:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][c:9]2[c:10]([O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1.[N:1]#[CH:2]>CN(C)C=O.O.[K+]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][c:9]2[c:10]([O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "tzdma6e7f98rwybjngxa4up1",
"inchikey": "XPGQSZUAQKLECU-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(Cc2ccccc2OCc2ccccc2)cc1"
},
"children": [
{
"id": "cmisc0anb02te7qdd3me4nisu",
"routeId": "cmisc0an902tb7qdd3n66inr3",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0anb02td7qddgpmhqzt5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc0anb02tf7qdd7s8d8kqy",
"routeId": "cmisc0an902tb7qdd3n66inr3",
"moleculeId": "obwg5bhy4yg95n70d9h6p83t",
"parentId": "cmisc0anb02td7qddgpmhqzt5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050113315A1;0076;253100\",\"rsmi\":\"O=S(Cl)[Cl:1].O[CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1>ClCCl>[Cl:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "obwg5bhy4yg95n70d9h6p83t",
"inchikey": "MKPCWFCGYDQNNT-UHFFFAOYSA-N",
"smiles": "ClCc1ccc(Cc2ccccc2OCc2ccccc2)cc1"
},
"children": [
{
"id": "cmisc0anb02tg7qddl28lsl3h",
"routeId": "cmisc0an902tb7qdd3n66inr3",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0anb02tf7qdd7s8d8kqy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
},
{
"id": "cmisc0anb02th7qddfd8g6av2",
"routeId": "cmisc0an902tb7qdd3n66inr3",
"moleculeId": "mt0ch6u5yaa3b7f3lmuaqujk",
"parentId": "cmisc0anb02tf7qdd7s8d8kqy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050113315A1;0048;253092\",\"rsmi\":\"C[O:1][C:2](=O)[c:3]1[cH:4][cH:5][c:6]([CH2:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1>C1CCOC1.CCOC(C)=O.Cl.O.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[OH:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "mt0ch6u5yaa3b7f3lmuaqujk",
"inchikey": "ACXUGWROZSWLOX-UHFFFAOYSA-N",
"smiles": "OCc1ccc(Cc2ccccc2OCc2ccccc2)cc1"
},
"children": [
{
"id": "cmisc0anb02ti7qddnqcmuo1d",
"routeId": "cmisc0an902tb7qdd3n66inr3",
"moleculeId": "t4gb9dm3wkjmsyn7rpvoqm19",
"parentId": "cmisc0anb02th7qddfd8g6av2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050113315A1;0046;253091\",\"rsmi\":\"Br[CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][c:10]2[c:11]([OH:12])[cH:20][cH:21][cH:22][cH:23]2)[cH:24][cH:25]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][c:10]2[c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][cH:21][cH:22][cH:23]2)[cH:24][cH:25]1\"}",
"molecule": {
"id": "t4gb9dm3wkjmsyn7rpvoqm19",
"inchikey": "PIXJOFSJYJYNRE-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cc2ccccc2OCc2ccccc2)cc1"
},
"children": [
{
"id": "cmisc0anb02tj7qdd49gu0cur",
"routeId": "cmisc0an902tb7qdd3n66inr3",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc0anb02ti7qddnqcmuo1d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc0anb02tk7qdd0qebcigj",
"routeId": "cmisc0an902tb7qdd3n66inr3",
"moleculeId": "f2ab7cmzzcr9e8hv3gyv25fh",
"parentId": "cmisc0anb02ti7qddnqcmuo1d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f2ab7cmzzcr9e8hv3gyv25fh",
"inchikey": "TYMCWACEPHUBOT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cc2ccccc2O)cc1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}