Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)ccc1OCc1ccc(C(C)(C)C)cc1
InChiKey
FMGBJROLDXAZPU-UHFFFAOYSA-N
Route Signature
44ca8b2283f82754d9bdadb435235c34cc99df62d16b2306b019120a2e49dc4c
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzzs019l19ddw2r1v0n3",
"signature": "44ca8b2283f82754d9bdadb435235c34cc99df62d16b2306b019120a2e49dc4c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cwh00sma8ddf01odhzy",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09667",
"moleculeId": "nqin2k4n2gzue1da5dbybjc5",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nqin2k4n2gzue1da5dbybjc5",
"inchikey": "FMGBJROLDXAZPU-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)ccc1OCc1ccc(C(C)(C)C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzzt019m19dd7rux05mr",
"routeId": "cmisbzzzs019l19ddw2r1v0n3",
"moleculeId": "nqin2k4n2gzue1da5dbybjc5",
"parentId": null,
"reactionStepId": "cur0rc3nib39k7a5ud1dhz3c",
"isLeaf": false,
"molecule": {
"id": "nqin2k4n2gzue1da5dbybjc5",
"inchikey": "FMGBJROLDXAZPU-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)ccc1OCc1ccc(C(C)(C)C)cc1"
},
"reactionStep": {
"id": "cur0rc3nib39k7a5ud1dhz3c",
"reactionHash": "6453b76d56a89238c13d3291ec8c98b5517903b91fcf82b5cb16ee48ab292aae",
"template": null,
"metadata": "{\"ID\":\"US20040259912A1;0215;214779\",\"rsmi\":\"[C:23](=[O:24])=[N:25][c:26]1[cH:27][c:28]([O:29][CH3:30])[cH:31][cH:32][cH:33]1.[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([NH2:22])[cH:34]1>C1CCOC1>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([NH:22][C:23](=[O:24])[NH:25][c:26]2[cH:27][c:28]([O:29][CH3:30])[cH:31][cH:32][cH:33]2)[cH:34]1\"}"
},
"children": [
{
"id": "cmisbzzzt019n19dd7b78sen3",
"routeId": "cmisbzzzs019l19ddw2r1v0n3",
"moleculeId": "tos63k4m6f9umuii591rcjkw",
"parentId": "cmisbzzzt019m19dd7rux05mr",
"reactionStepId": "wcww907e0vsav2c7t1htnrca",
"isLeaf": false,
"molecule": {
"id": "tos63k4m6f9umuii591rcjkw",
"inchikey": "FHGLSECNHGEVFP-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc(N)ccc1OCc1ccc(C(C)(C)C)cc1"
},
"reactionStep": {
"id": "wcww907e0vsav2c7t1htnrca",
"reactionHash": "8bc668bb7b03889c7856d36642d7c52afd4254ff173c096bbaf25e61b399cb38",
"template": null,
"metadata": "{\"ID\":\"US20040259912A1;0206;214776\",\"rsmi\":\"O=[N+:22]([O-])[c:21]1[cH:20][cH:19][c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[c:5]([C:3]([CH2:2][CH3:1])=[O:4])[cH:23]1>C.CCOC(C)=O.[Ir]>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([NH2:22])[cH:23]1\"}"
},
"children": [
{
"id": "cmisbzzzt019p19dd4umupqke",
"routeId": "cmisbzzzs019l19ddw2r1v0n3",
"moleculeId": "jrwa7fzscc1mvfwn4m77yaii",
"parentId": "cmisbzzzt019n19dd7b78sen3",
"reactionStepId": "gsx5v2thne89xman0g5wdfh8",
"isLeaf": false,
"molecule": {
"id": "jrwa7fzscc1mvfwn4m77yaii",
"inchikey": "PNMCIAIHRATSIV-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc([N+](=O)[O-])ccc1OCc1ccc(C(C)(C)C)cc1"
},
"reactionStep": {
"id": "gsx5v2thne89xman0g5wdfh8",
"reactionHash": "7e564c97156a0e8b133c026b983e509062916ca36d1dcb81b794f9319c63d97f",
"template": null,
"metadata": "{\"ID\":\"US20040259912A1;0203;214775\",\"rsmi\":\"Cl[CH2:8][c:9]1[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]1.[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][c:12]([C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25]1\"}"
},
"children": [
{
"id": "cmisbzzzt019q19ddfopu7gsy",
"routeId": "cmisbzzzs019l19ddw2r1v0n3",
"moleculeId": "g4cb0yjmb3bb367j2iixabhj",
"parentId": "cmisbzzzt019p19dd4umupqke",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "g4cb0yjmb3bb367j2iixabhj",
"inchikey": "WAXIFMGAKWIFDQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(CCl)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzzu019r19ddhoydmb4b",
"routeId": "cmisbzzzs019l19ddw2r1v0n3",
"moleculeId": "jpx4y81vjeub16lq216y94al",
"parentId": "cmisbzzzt019p19dd4umupqke",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jpx4y81vjeub16lq216y94al",
"inchikey": "XNYKMZXGGPYALK-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc([N+](=O)[O-])ccc1O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzzzt019o19ddnrusltv2",
"routeId": "cmisbzzzs019l19ddw2r1v0n3",
"moleculeId": "j2dlphsqyr16f6n71vg2f7js",
"parentId": "cmisbzzzt019m19dd7rux05mr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "j2dlphsqyr16f6n71vg2f7js",
"inchikey": "NPOVTGVGOBJZPY-UHFFFAOYSA-N",
"smiles": "COc1cccc(N=C=O)c1"
},
"reactionStep": null,
"children": []
}
]
}
}