Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1cnc(C2(OCOC)CCC2)s1
InChiKey
AQUBYSAFAFPCDK-UHFFFAOYSA-N
Route Signature
71770e0d584d928421f27c189078f736eda7a705deee1cd31969b1bc4f015820
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_46b855b734558a63170c1974",
"signature": "71770e0d584d928421f27c189078f736eda7a705deee1cd31969b1bc4f015820",
"contentHash": "bc434d78aa10247cb2eb57054feefc93a0b55d68da01c252ac0ac43051af94fe",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_cf9aec7fcf84f0c7ce3c48c7",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08906",
"moleculeId": "sa_d71481b5d9f98f84dd823ba5",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1cnc(C2(OCOC)CCC2)s1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d71481b5d9f98f84dd823ba5",
"inchikey": "AQUBYSAFAFPCDK-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1cnc(C2(OCOC)CCC2)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8715",
"routeId": "sa_46b855b734558a63170c1974",
"moleculeId": "sa_d71481b5d9f98f84dd823ba5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d71481b5d9f98f84dd823ba5",
"inchikey": "AQUBYSAFAFPCDK-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1cnc(C2(OCOC)CCC2)s1"
},
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1cnc(C2(OCOC)CCC2)s1",
"reactionStepId": "sa_64db05b6afaf022f512a9777",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110281842A1;0450;1128606\",\"rsmi\":\"Cl[Sn:5]([CH2:4][CH2:3][CH2:2][CH3:1])([CH2:6][CH2:7][CH2:8][CH3:9])[CH2:10][CH2:11][CH2:12][CH3:13].[cH:14]1[cH:15][n:16][c:17]([C:18]2([O:19][CH2:20][O:21][CH3:22])[CH2:23][CH2:24][CH2:25]2)[s:26]1>C1CCOC1.CC(C)NC(C)C.[Li+]>[CH3:1][CH2:2][CH2:3][CH2:4][Sn:5]([CH2:6][CH2:7][CH2:8][CH3:9])([CH2:10][CH2:11][CH2:12][CH3:13])[c:14]1[cH:15][n:16][c:17]([C:18]2([O:19][CH2:20][O:21][CH3:22])[CH2:23][CH2:24][CH2:25]2)[s:26]1\"},\"mapped_reaction_smiles\":\"Cl[Sn:5]([CH2:4][CH2:3][CH2:2][CH3:1])([CH2:6][CH2:7][CH2:8][CH3:9])[CH2:10][CH2:11][CH2:12][CH3:13].[cH:14]1[cH:15][n:16][c:17]([C:18]2([O:19][CH2:20][O:21][CH3:22])[CH2:23][CH2:24][CH2:25]2)[s:26]1>C1CCOC1.CC(C)NC(C)C.[Li+]>[CH3:1][CH2:2][CH2:3][CH2:4][Sn:5]([CH2:6][CH2:7][CH2:8][CH3:9])([CH2:10][CH2:11][CH2:12][CH3:13])[c:14]1[cH:15][n:16][c:17]([C:18]2([O:19][CH2:20][O:21][CH3:22])[CH2:23][CH2:24][CH2:25]2)[s:26]1\"}",
"reactionStep": {
"id": "sa_64db05b6afaf022f512a9777",
"reactionHash": "d30d5f64cb1285866e9680341cdd29412c0a13204644c2d2a635ad44d6a26691"
},
"children": [
{
"id": "8716",
"routeId": "sa_46b855b734558a63170c1974",
"moleculeId": "sa_7bc8d54893ca50af30eb018a",
"parentId": "8715",
"isLeaf": true,
"molecule": {
"id": "sa_7bc8d54893ca50af30eb018a",
"inchikey": "GCTFWCDSFPMHHS-UHFFFAOYSA-M",
"smiles": "CCC[CH2][Sn]([Cl])([CH2]CCC)[CH2]CCC"
},
"smiles": "CCC[CH2][Sn]([Cl])([CH2]CCC)[CH2]CCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8717",
"routeId": "sa_46b855b734558a63170c1974",
"moleculeId": "sa_7d6a6de804fa132659634bbe",
"parentId": "8715",
"isLeaf": false,
"molecule": {
"id": "sa_7d6a6de804fa132659634bbe",
"inchikey": "PYNAIDOJTJGDKR-UHFFFAOYSA-N",
"smiles": "COCOC1(c2nccs2)CCC1"
},
"smiles": "COCOC1(c2nccs2)CCC1",
"reactionStepId": "sa_d5bcf54b8b34d1ac3b3ec701",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110281842A1;0449;1128605\",\"rsmi\":\"Cl[CH2:3][O:2][CH3:1].[OH:4][C:5]1([c:6]2[n:7][cH:8][cH:9][s:10]2)[CH2:11][CH2:12][CH2:13]1>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][CH2:3][O:4][C:5]1([c:6]2[n:7][cH:8][cH:9][s:10]2)[CH2:11][CH2:12][CH2:13]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:3][O:2][CH3:1].[OH:4][C:5]1([c:6]2[n:7][cH:8][cH:9][s:10]2)[CH2:11][CH2:12][CH2:13]1>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][CH2:3][O:4][C:5]1([c:6]2[n:7][cH:8][cH:9][s:10]2)[CH2:11][CH2:12][CH2:13]1\"}",
"reactionStep": {
"id": "sa_d5bcf54b8b34d1ac3b3ec701",
"reactionHash": "feeb33c62414b6b98e0ada2bb93a604ae6e5e27fc4d45e436cd9fbafcb654c41"
},
"children": [
{
"id": "8718",
"routeId": "sa_46b855b734558a63170c1974",
"moleculeId": "sa_0de3fc57cbcd07b09cd018bb",
"parentId": "8717",
"isLeaf": false,
"molecule": {
"id": "sa_0de3fc57cbcd07b09cd018bb",
"inchikey": "DZVAUUDEBFFNFY-UHFFFAOYSA-N",
"smiles": "OC1(c2nccs2)CCC1"
},
"smiles": "OC1(c2nccs2)CCC1",
"reactionStepId": "sa_73112cc30aa2f567bbf02227",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110281842A1;0448;1128604\",\"rsmi\":\"[O:1]=[C:2]1[CH2:8][CH2:9][CH2:10]1.[cH:3]1[n:4][cH:5][cH:6][s:7]1>C1CCOC1.[Li]CCCC>[OH:1][C:2]1([c:3]2[n:4][cH:5][cH:6][s:7]2)[CH2:8][CH2:9][CH2:10]1\"},\"mapped_reaction_smiles\":\"[O:1]=[C:2]1[CH2:8][CH2:9][CH2:10]1.[cH:3]1[n:4][cH:5][cH:6][s:7]1>C1CCOC1.[Li]CCCC>[OH:1][C:2]1([c:3]2[n:4][cH:5][cH:6][s:7]2)[CH2:8][CH2:9][CH2:10]1\"}",
"reactionStep": {
"id": "sa_73112cc30aa2f567bbf02227",
"reactionHash": "91239b20cac39020b7ff0dbed8972e21e0593e2f36bf86ececeba9266dedfc9e"
},
"children": [
{
"id": "8719",
"routeId": "sa_46b855b734558a63170c1974",
"moleculeId": "sa_7aa23d9ca8f15319d9e6cd68",
"parentId": "8718",
"isLeaf": true,
"molecule": {
"id": "sa_7aa23d9ca8f15319d9e6cd68",
"inchikey": "FZWLAAWBMGSTSO-UHFFFAOYSA-N",
"smiles": "c1cscn1"
},
"smiles": "c1cscn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8720",
"routeId": "sa_46b855b734558a63170c1974",
"moleculeId": "sa_b21cdb7ecf949177283a856f",
"parentId": "8718",
"isLeaf": true,
"molecule": {
"id": "sa_b21cdb7ecf949177283a856f",
"inchikey": "SHQSVMDWKBRBGB-UHFFFAOYSA-N",
"smiles": "O=C1CCC1"
},
"smiles": "O=C1CCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8721",
"routeId": "sa_46b855b734558a63170c1974",
"moleculeId": "sa_3b491e3532b8289adf4ebe71",
"parentId": "8717",
"isLeaf": true,
"molecule": {
"id": "sa_3b491e3532b8289adf4ebe71",
"inchikey": "XJUZRXYOEPSWMB-UHFFFAOYSA-N",
"smiles": "COCCl"
},
"smiles": "COCCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}