Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I
InChiKey
GVQVMKJOHFYMLN-UHFFFAOYSA-N
Route Signature
073816f311ddba84f49cdca4e11325e0ec0f3beffe0f62f28875a0865859f41a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d6m0202a8ddtxakpaz2",
"signature": "5a4e4ac94014b1e28e2b6ecf753a3a8c6f6cb3664d39b26dd55d9bf3fc42a55c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d6j01zma8ddmgtmlzgv",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03278",
"moleculeId": "sqw2teby1lgdy5659so2o5za",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sqw2teby1lgdy5659so2o5za",
"inchikey": "GVQVMKJOHFYMLN-UHFFFAOYSA-N",
"smiles": "CN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 5
},
"rootNode": {
"id": "cmisc0d6m0203a8dd6wkt6n0s",
"routeId": "cmisc0d6m0202a8ddtxakpaz2",
"moleculeId": "sqw2teby1lgdy5659so2o5za",
"parentId": null,
"reactionStepId": "t5zu9agciwljwgsz0gaxuxad",
"isLeaf": false,
"molecule": {
"id": "sqw2teby1lgdy5659so2o5za",
"inchikey": "GVQVMKJOHFYMLN-UHFFFAOYSA-N",
"smiles": "CN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I"
},
"reactionStep": {
"id": "t5zu9agciwljwgsz0gaxuxad",
"reactionHash": "af513ebf9799792a3b777ee655ce8c4843654368a17a15101bea77633c7367e9",
"template": null,
"metadata": "{\"ID\":\"US20160185772A1;0180;1899322\",\"rsmi\":\"O=[CH:13][c:14]1[cH:15][n:16]([CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21][O:22]2)[n:23][c:24]1[I:25].[CH3:1][NH:2][CH2:3][CH2:4][NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12]>CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.[Na+]>[CH3:1][N:2]([CH2:3][CH2:4][NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13][c:14]1[cH:15][n:16]([CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21][O:22]2)[n:23][c:24]1[I:25]\"}"
},
"children": [
{
"id": "cmisc0d6m0204a8ddll9shgdt",
"routeId": "cmisc0d6m0202a8ddtxakpaz2",
"moleculeId": "zi1ohok9jirb9gvnk3qukbl4",
"parentId": "cmisc0d6m0203a8dd6wkt6n0s",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zi1ohok9jirb9gvnk3qukbl4",
"inchikey": "GKWGBMHXVRSFRT-UHFFFAOYSA-N",
"smiles": "CNCCNC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d6m0205a8ddv51rh2cq",
"routeId": "cmisc0d6m0202a8ddtxakpaz2",
"moleculeId": "wj1emk7iikxxcf18etyma8ax",
"parentId": "cmisc0d6m0203a8dd6wkt6n0s",
"reactionStepId": "qcs54473vc02l6yoises7fw3",
"isLeaf": false,
"molecule": {
"id": "wj1emk7iikxxcf18etyma8ax",
"inchikey": "TVGOFLFNBCDVFS-UHFFFAOYSA-N",
"smiles": "O=Cc1cn(C2CCCCO2)nc1I"
},
"reactionStep": {
"id": "qcs54473vc02l6yoises7fw3",
"reactionHash": "933b6abb682a53e2a8684b2386d73bc9add434f306df434d2811677c8aabeac6",
"template": null,
"metadata": "{\"ID\":\"US20160185772A1;0191;1899326\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]>CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl>[O:1]=[CH:2][c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]\"}"
},
"children": [
{
"id": "cmisc0d6m0206a8dd6a4qiwv0",
"routeId": "cmisc0d6m0202a8ddtxakpaz2",
"moleculeId": "ayl8zxe3p42cayechtcot6kr",
"parentId": "cmisc0d6m0205a8ddv51rh2cq",
"reactionStepId": "uszjwlrpy7ahmlgs18ftiqgv",
"isLeaf": false,
"molecule": {
"id": "ayl8zxe3p42cayechtcot6kr",
"inchikey": "YWVKKPWNNWIFGF-UHFFFAOYSA-N",
"smiles": "OCc1cn(C2CCCCO2)nc1I"
},
"reactionStep": {
"id": "uszjwlrpy7ahmlgs18ftiqgv",
"reactionHash": "fcb0304c14496fea397c07c78f399661c477bef9ed5f1e228a26e7339e49a52b",
"template": null,
"metadata": "{\"ID\":\"US20160185772A1;0189;1899325\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]>C1CCOC1>[OH:1][CH2:2][c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]\"}"
},
"children": [
{
"id": "cmisc0d6m0207a8ddpxkl02dy",
"routeId": "cmisc0d6m0202a8ddtxakpaz2",
"moleculeId": "elptawlrhsk7xpbujk1eua4j",
"parentId": "cmisc0d6m0206a8dd6a4qiwv0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "elptawlrhsk7xpbujk1eua4j",
"inchikey": "BKPIZSKNOJQQDA-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cn(C2CCCCO2)nc1I"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}