Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cc(B(O)O)ccc1OC(C)C
InChiKey
XRMXNOYAZMUWMJ-UHFFFAOYSA-N
Route Signature
a3f765957c8a35a85a0cac9e693e171109046c1b4c509dff6262c11fca1bf55e
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f1494aef16b8591af47e1544",
"signature": "a3f765957c8a35a85a0cac9e693e171109046c1b4c509dff6262c11fca1bf55e",
"contentHash": "54ed77408205179e7515d11a9856df94154b0cf4a400706a224593d98b802c7a",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_0c0c5f4cf7d7dc3faaac4e0f",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-01763",
"moleculeId": "sa_db47b86c4376c41fd862018c",
"smiles": "CCOc1cc(B(O)O)ccc1OC(C)C",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_db47b86c4376c41fd862018c",
"inchikey": "XRMXNOYAZMUWMJ-UHFFFAOYSA-N",
"smiles": "CCOc1cc(B(O)O)ccc1OC(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "5991",
"routeId": "sa_f1494aef16b8591af47e1544",
"moleculeId": "sa_db47b86c4376c41fd862018c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_db47b86c4376c41fd862018c",
"inchikey": "XRMXNOYAZMUWMJ-UHFFFAOYSA-N",
"smiles": "CCOc1cc(B(O)O)ccc1OC(C)C"
},
"smiles": "CCOc1cc(B(O)O)ccc1OC(C)C",
"reactionStepId": "sa_607ea3d1443b8bd261fc9208",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060166997A1;0298;372309\",\"rsmi\":\"CC(C)O[B:13]([O:14]C(C)C)[O:15]C(C)C.I[c:12]1[cH:11][cH:10][c:5]([O:6][CH:7]([CH3:8])[CH3:9])[c:4]([O:3][CH2:2][CH3:1])[cH:16]1>C1CCOC1.[Li]CCCC>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH:7]([CH3:8])[CH3:9])[cH:10][cH:11][c:12]([B:13]([OH:14])[OH:15])[cH:16]1\"},\"mapped_reaction_smiles\":\"CC(C)O[B:13]([O:14]C(C)C)[O:15]C(C)C.I[c:12]1[cH:11][cH:10][c:5]([O:6][CH:7]([CH3:8])[CH3:9])[c:4]([O:3][CH2:2][CH3:1])[cH:16]1>C1CCOC1.[Li]CCCC>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH:7]([CH3:8])[CH3:9])[cH:10][cH:11][c:12]([B:13]([OH:14])[OH:15])[cH:16]1\"}",
"reactionStep": {
"id": "sa_607ea3d1443b8bd261fc9208",
"reactionHash": "c2e87f392a64535761d3628dc788168284c3d06023847b6df21d624e157c2096"
},
"children": [
{
"id": "5992",
"routeId": "sa_f1494aef16b8591af47e1544",
"moleculeId": "sa_007be7daf320f12223db405c",
"parentId": "5991",
"isLeaf": false,
"molecule": {
"id": "sa_007be7daf320f12223db405c",
"inchikey": "IUPVTHLHUYVTME-UHFFFAOYSA-N",
"smiles": "CCOc1cc(I)ccc1OC(C)C"
},
"smiles": "CCOc1cc(I)ccc1OC(C)C",
"reactionStepId": "sa_39d6d40856599c45efd51a35",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060166997A1;0297;372308\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[c:5]([O:6][CH:7]([CH3:8])[CH3:9])[cH:10][cH:11][c:12]([I:13])[cH:14]1>CCOCC.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH:7]([CH3:8])[CH3:9])[cH:10][cH:11][c:12]([I:13])[cH:14]1\"},\"mapped_reaction_smiles\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[c:5]([O:6][CH:7]([CH3:8])[CH3:9])[cH:10][cH:11][c:12]([I:13])[cH:14]1>CCOCC.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH:7]([CH3:8])[CH3:9])[cH:10][cH:11][c:12]([I:13])[cH:14]1\"}",
"reactionStep": {
"id": "sa_39d6d40856599c45efd51a35",
"reactionHash": "15366eac6e30cd2428f0361aa4309126d953757a282111afeafa5582a37c28a2"
},
"children": [
{
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"routeId": "sa_f1494aef16b8591af47e1544",
"moleculeId": "sa_6d983107ea7c04d8c2b89bc3",
"parentId": "5992",
"isLeaf": false,
"molecule": {
"id": "sa_6d983107ea7c04d8c2b89bc3",
"inchikey": "DWEUYVMOSCQMLJ-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(I)cc1O"
},
"smiles": "CC(C)Oc1ccc(I)cc1O",
"reactionStepId": "sa_1712f4e4f68dab39cc1cb049",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060166997A1;0296;372307\",\"rsmi\":\"CC(=O)[O:7][c:6]1[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:12][cH:11][c:9]([I:10])[cH:8]1>C1CCOC1.CCOCC.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Li+].O>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([OH:7])[cH:8][c:9]([I:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"CC(=O)[O:7][c:6]1[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:12][cH:11][c:9]([I:10])[cH:8]1>C1CCOC1.CCOCC.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Li+].O>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([OH:7])[cH:8][c:9]([I:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_1712f4e4f68dab39cc1cb049",
"reactionHash": "4d249e488578c6a2b06c5b6be10c43794d2faa042e4015d15c20cb47232f3fc7"
},
"children": [
{
"id": "5994",
"routeId": "sa_f1494aef16b8591af47e1544",
"moleculeId": "sa_ed194bc62289393ca5803e9b",
"parentId": "5993",
"isLeaf": false,
"molecule": {
"id": "sa_ed194bc62289393ca5803e9b",
"inchikey": "WVTZMYJDPNLNPR-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1cc(I)ccc1OC(C)C"
},
"smiles": "CC(=O)Oc1cc(I)ccc1OC(C)C",
"reactionStepId": "sa_8da1b6284a96a8ec055d8b1e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060166997A1;0295;372306\",\"rsmi\":\"Cl[I:14].[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([O:7][CH:8]([CH3:9])[CH3:10])[cH:11][cH:12][cH:13][cH:15]1>CCOCC.ClCCl>[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([O:7][CH:8]([CH3:9])[CH3:10])[cH:11][cH:12][c:13]([I:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"Cl[I:14].[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([O:7][CH:8]([CH3:9])[CH3:10])[cH:11][cH:12][cH:13][cH:15]1>CCOCC.ClCCl>[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([O:7][CH:8]([CH3:9])[CH3:10])[cH:11][cH:12][c:13]([I:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_8da1b6284a96a8ec055d8b1e",
"reactionHash": "21d21ae64a4a9cd90819441ccc79a4e55175191036baaf4782be7504075c9ef5"
},
"children": [
{
"id": "5995",
"routeId": "sa_f1494aef16b8591af47e1544",
"moleculeId": "sa_23515803ab1325f70c0c9774",
"parentId": "5994",
"isLeaf": false,
"molecule": {
"id": "sa_23515803ab1325f70c0c9774",
"inchikey": "HRTQOIIYKNVIPL-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1ccccc1OC(C)C"
},
"smiles": "CC(=O)Oc1ccccc1OC(C)C",
"reactionStepId": "sa_1fd45463f4259eff7ee97025",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060166997A1;0294;372305\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[OH:4][c:5]1[c:6]([O:7][CH:8]([CH3:9])[CH3:10])[cH:11][cH:12][cH:13][cH:14]1>CCOCC.ClCCl.c1ccncc1>[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([O:7][CH:8]([CH3:9])[CH3:10])[cH:11][cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"Cl[C:2]([CH3:1])=[O:3].[OH:4][c:5]1[c:6]([O:7][CH:8]([CH3:9])[CH3:10])[cH:11][cH:12][cH:13][cH:14]1>CCOCC.ClCCl.c1ccncc1>[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([O:7][CH:8]([CH3:9])[CH3:10])[cH:11][cH:12][cH:13][cH:14]1\"}",
"reactionStep": {
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"reactionHash": "0a4b71cec0b7a5f837498c48754fc2d40d7634d41b2e5386c6b8c23bc3d62747"
},
"children": [
{
"id": "5996",
"routeId": "sa_f1494aef16b8591af47e1544",
"moleculeId": "sa_7992c61d309177eaaf95fc6b",
"parentId": "5995",
"isLeaf": true,
"molecule": {
"id": "sa_7992c61d309177eaaf95fc6b",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"smiles": "CC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5997",
"routeId": "sa_f1494aef16b8591af47e1544",
"moleculeId": "sa_a5e36e3897891c8ee2ff7ceb",
"parentId": "5995",
"isLeaf": true,
"molecule": {
"id": "sa_a5e36e3897891c8ee2ff7ceb",
"inchikey": "ZNCUUYCDKVNVJH-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccccc1O"
},
"smiles": "CC(C)Oc1ccccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "5998",
"routeId": "sa_f1494aef16b8591af47e1544",
"moleculeId": "sa_854b03039f1645813f54d9cc",
"parentId": "5994",
"isLeaf": true,
"molecule": {
"id": "sa_854b03039f1645813f54d9cc",
"inchikey": "QZRGKCOWNLSUDK-UHFFFAOYSA-N",
"smiles": "ClI"
},
"smiles": "ClI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "5999",
"routeId": "sa_f1494aef16b8591af47e1544",
"moleculeId": "sa_ba4021c610c673105b10b53d",
"parentId": "5992",
"isLeaf": true,
"molecule": {
"id": "sa_ba4021c610c673105b10b53d",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"smiles": "CCI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "6000",
"routeId": "sa_f1494aef16b8591af47e1544",
"moleculeId": "sa_0c3a1c72e8778c8e8b205e29",
"parentId": "5991",
"isLeaf": true,
"molecule": {
"id": "sa_0c3a1c72e8778c8e8b205e29",
"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"smiles": "CC(C)OB(OC(C)C)OC(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}