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 Signature
da691a6f021259f4dfa5aab87e6eb0e8edbeaaabd89035ee15c64611291ac7f6
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4399548ed584a2ea094aead5",
"signature": "da691a6f021259f4dfa5aab87e6eb0e8edbeaaabd89035ee15c64611291ac7f6",
"contentHash": "f49783198e613cdcbcec042a613fd3144c7ef79201b8bdf99d8cb3104de98dad",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_258a0106af38e100a70b195b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08033",
"moleculeId": "sa_f72c5ab354736c2e69f52931",
"smiles": "CC(C)c1ccnc(-c2ccccc2)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f72c5ab354736c2e69f52931",
"inchikey": "GMHDBOBAFPCKKE-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccnc(-c2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16339",
"routeId": "sa_4399548ed584a2ea094aead5",
"moleculeId": "sa_f72c5ab354736c2e69f52931",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f72c5ab354736c2e69f52931",
"inchikey": "GMHDBOBAFPCKKE-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccnc(-c2ccccc2)c1"
},
"smiles": "CC(C)c1ccnc(-c2ccccc2)c1",
"reactionStepId": "sa_28aa28a9c08630bbfebfcb32",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"[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\"}",
"reactionStep": {
"id": "sa_28aa28a9c08630bbfebfcb32",
"reactionHash": "a1ab3b494e1f609faffb85b743e2f7a06c811b84797c9ebff9b19efd71ec6bf0"
},
"children": [
{
"id": "16340",
"routeId": "sa_4399548ed584a2ea094aead5",
"moleculeId": "sa_47f75557a396f086356d1643",
"parentId": "16339",
"isLeaf": false,
"molecule": {
"id": "sa_47f75557a396f086356d1643",
"inchikey": "NENBRCSAOVNCRO-UHFFFAOYSA-N",
"smiles": "C=C(C)c1ccnc(-c2ccccc2)c1"
},
"smiles": "C=C(C)c1ccnc(-c2ccccc2)c1",
"reactionStepId": "sa_11f9af25e1825d5429853447",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_11f9af25e1825d5429853447",
"reactionHash": "74c1b0cde01382f8d97e9419c7f21808e1fc964e013bfb80474dd60249d2a675"
},
"children": [
{
"id": "16341",
"routeId": "sa_4399548ed584a2ea094aead5",
"moleculeId": "sa_3a1a8e607f8de63c731194fe",
"parentId": "16340",
"isLeaf": false,
"molecule": {
"id": "sa_3a1a8e607f8de63c731194fe",
"inchikey": "BFRWDRFLYBYSFX-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(-c2ccccc2)c1"
},
"smiles": "Clc1ccnc(-c2ccccc2)c1",
"reactionStepId": "sa_d8006d81186eb12ced71ddea",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_d8006d81186eb12ced71ddea",
"reactionHash": "601d42779e3cfe5c79dfde8474479905cabf4158667f95ac471c87691774f6e6"
},
"children": [
{
"id": "16342",
"routeId": "sa_4399548ed584a2ea094aead5",
"moleculeId": "sa_05364e99571ecb363666a42f",
"parentId": "16341",
"isLeaf": true,
"molecule": {
"id": "sa_05364e99571ecb363666a42f",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"smiles": "OB(O)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16343",
"routeId": "sa_4399548ed584a2ea094aead5",
"moleculeId": "sa_d16af4d9f0f1d61880092dcb",
"parentId": "16341",
"isLeaf": true,
"molecule": {
"id": "sa_d16af4d9f0f1d61880092dcb",
"inchikey": "TYPVHTOETJVYIV-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(Cl)c1"
},
"smiles": "Clc1ccnc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16344",
"routeId": "sa_4399548ed584a2ea094aead5",
"moleculeId": "sa_62e631a5e7888857fe06f42c",
"parentId": "16340",
"isLeaf": true,
"molecule": {
"id": "sa_62e631a5e7888857fe06f42c",
"inchikey": "SVSUYEJKNSMKKW-UHFFFAOYSA-N",
"smiles": "C=C(C)B1OC(C)(C)C(C)(C)O1"
},
"smiles": "C=C(C)B1OC(C)(C)C(C)(C)O1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}