Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Clc1ccc(N2CCCC2)c(CN2CCNCC2)c1
InChiKey
JUOLSIJOXPMMKL-UHFFFAOYSA-N
Route Signature
f3ee66f95eb011a671fe6c470e0c69566bb92adeb94784c08d27c9de2d4cd8c7
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f7a10cca40150d7a41902133",
"signature": "f3ee66f95eb011a671fe6c470e0c69566bb92adeb94784c08d27c9de2d4cd8c7",
"contentHash": "91adadb4ce892edaf7b2ab23b9a14e31def635e245e6cadb4d3337589b77d924",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_c29afe4e5b959b5bd12d6d6c",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-03153",
"moleculeId": "sa_51a6add69a4b9407d72e9c6e",
"smiles": "Clc1ccc(N2CCCC2)c(CN2CCNCC2)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_51a6add69a4b9407d72e9c6e",
"inchikey": "JUOLSIJOXPMMKL-UHFFFAOYSA-N",
"smiles": "Clc1ccc(N2CCCC2)c(CN2CCNCC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6695",
"routeId": "sa_f7a10cca40150d7a41902133",
"moleculeId": "sa_51a6add69a4b9407d72e9c6e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_51a6add69a4b9407d72e9c6e",
"inchikey": "JUOLSIJOXPMMKL-UHFFFAOYSA-N",
"smiles": "Clc1ccc(N2CCCC2)c(CN2CCNCC2)c1"
},
"smiles": "Clc1ccc(N2CCCC2)c(CN2CCNCC2)c1",
"reactionStepId": "sa_9f097eafc18d818ca3c61f62",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150148330A1;0387;1693930\",\"rsmi\":\"CC(C)(C)OC(=O)[N:9]1[CH2:8][CH2:7][N:6]([CH2:5][c:4]2[cH:3][c:2]([Cl:1])[cH:19][cH:18][c:12]2[N:13]2[CH2:14][CH2:15][CH2:16][CH2:17]2)[CH2:11][CH2:10]1>ClCCl.O=C(O)C(F)(F)F>[Cl:1][c:2]1[cH:3][c:4]([CH2:5][N:6]2[CH2:7][CH2:8][NH:9][CH2:10][CH2:11]2)[c:12]([N:13]2[CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:9]1[CH2:8][CH2:7][N:6]([CH2:5][c:4]2[cH:3][c:2]([Cl:1])[cH:19][cH:18][c:12]2[N:13]2[CH2:14][CH2:15][CH2:16][CH2:17]2)[CH2:11][CH2:10]1>ClCCl.O=C(O)C(F)(F)F>[Cl:1][c:2]1[cH:3][c:4]([CH2:5][N:6]2[CH2:7][CH2:8][NH:9][CH2:10][CH2:11]2)[c:12]([N:13]2[CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_9f097eafc18d818ca3c61f62",
"reactionHash": "75e08a1da1f433d6e6ee77b13a1f3dd865a3428766e70ac69436eedd5383941e"
},
"children": [
{
"id": "6696",
"routeId": "sa_f7a10cca40150d7a41902133",
"moleculeId": "sa_ee9779ad0687705189dc2407",
"parentId": "6695",
"isLeaf": false,
"molecule": {
"id": "sa_ee9779ad0687705189dc2407",
"inchikey": "QKPSWTXTVRYVQH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(Cc2cc(Cl)ccc2N2CCCC2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCN(Cc2cc(Cl)ccc2N2CCCC2)CC1",
"reactionStepId": "sa_69aec1b140e774b7e6c3d4cb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150148330A1;0385;1693929\",\"rsmi\":\"O=[CH:12][c:13]1[c:14]([N:15]2[CH2:16][CH2:17][CH2:18][CH2:19]2)[cH:20][cH:21][c:22]([Cl:23])[cH:24]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:25][CH2:26]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[c:14]([N:15]3[CH2:16][CH2:17][CH2:18][CH2:19]3)[cH:20][cH:21][c:22]([Cl:23])[cH:24]2)[CH2:25][CH2:26]1\"},\"mapped_reaction_smiles\":\"O=[CH:12][c:13]1[c:14]([N:15]2[CH2:16][CH2:17][CH2:18][CH2:19]2)[cH:20][cH:21][c:22]([Cl:23])[cH:24]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:25][CH2:26]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[c:14]([N:15]3[CH2:16][CH2:17][CH2:18][CH2:19]3)[cH:20][cH:21][c:22]([Cl:23])[cH:24]2)[CH2:25][CH2:26]1\"}",
"reactionStep": {
"id": "sa_69aec1b140e774b7e6c3d4cb",
"reactionHash": "fa9c0615fb18b956b3bb762815b4edf8ea4cd06c170f7ede90078ba9cf2973c1"
},
"children": [
{
"id": "6697",
"routeId": "sa_f7a10cca40150d7a41902133",
"moleculeId": "sa_04c50a88932aa2c9d9b979b4",
"parentId": "6696",
"isLeaf": true,
"molecule": {
"id": "sa_04c50a88932aa2c9d9b979b4",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6698",
"routeId": "sa_f7a10cca40150d7a41902133",
"moleculeId": "sa_6b82ffb2b737f058b0058be5",
"parentId": "6696",
"isLeaf": false,
"molecule": {
"id": "sa_6b82ffb2b737f058b0058be5",
"inchikey": "FSLSYBXRCHBHID-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(Cl)ccc1N1CCCC1"
},
"smiles": "O=Cc1cc(Cl)ccc1N1CCCC1",
"reactionStepId": "sa_fad7bf874a87d1be6296aa6c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150148330A1;0383;1693928\",\"rsmi\":\"F[c:4]1[c:3]([CH:2]=[O:1])[cH:14][c:12]([Cl:13])[cH:11][cH:10]1.[NH:5]1[CH2:6][CH2:7][CH2:8][CH2:9]1>CS(C)=O.O.O=C(O)O.[K+].[K+]>[O:1]=[CH:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][CH2:8][CH2:9]2)[cH:10][cH:11][c:12]([Cl:13])[cH:14]1\"},\"mapped_reaction_smiles\":\"F[c:4]1[c:3]([CH:2]=[O:1])[cH:14][c:12]([Cl:13])[cH:11][cH:10]1.[NH:5]1[CH2:6][CH2:7][CH2:8][CH2:9]1>CS(C)=O.O.O=C(O)O.[K+].[K+]>[O:1]=[CH:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][CH2:8][CH2:9]2)[cH:10][cH:11][c:12]([Cl:13])[cH:14]1\"}",
"reactionStep": {
"id": "sa_fad7bf874a87d1be6296aa6c",
"reactionHash": "854e2a73c971f196f1819e9a23aaeeb144f3be27d26817f4bd305bca607a1e80"
},
"children": [
{
"id": "6699",
"routeId": "sa_f7a10cca40150d7a41902133",
"moleculeId": "sa_62377f86fd21f04e8ff496ef",
"parentId": "6698",
"isLeaf": true,
"molecule": {
"id": "sa_62377f86fd21f04e8ff496ef",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"smiles": "C1CCNC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6700",
"routeId": "sa_f7a10cca40150d7a41902133",
"moleculeId": "sa_ff71eacd1c921d0bbcb581ab",
"parentId": "6698",
"isLeaf": true,
"molecule": {
"id": "sa_ff71eacd1c921d0bbcb581ab",
"inchikey": "WDTUCEMLUHTMCB-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(Cl)ccc1F"
},
"smiles": "O=Cc1cc(Cl)ccc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}