Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CC(=O)NCCC1CCN(C(=O)CNc2cc(Cl)c(Cl)cc2O)CC1
InChiKey
OGIPQDLZWWDKEM-UHFFFAOYSA-N
Route Content Hash
88356a724dc7d8d31c3439a08de52983a6be8692c0be74340dd810b6e1f4ea6c
Route Signature
751b1dd803e15d5b22f97140096058ac833a41798e38d17fe8659232d424b3ce
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0g2001ycboddxzb4b115",
"signature": "8e54ef658dcd210caf6a19482cf8b0e2b4f35325b81809f7c7c4a2c5970d2a69",
"contentHash": "a5c93a0e8fd01a3698427604e41e097da1edf5ea2b060a9cf391ea87035ad635",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0g1x01xybodd7p0x39px",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00195",
"moleculeId": "qgtheakqdqme65jpref0vjy2",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qgtheakqdqme65jpref0vjy2",
"inchikey": "OGIPQDLZWWDKEM-UHFFFAOYSA-N",
"smiles": "C=CC(=O)NCCC1CCN(C(=O)CNc2cc(Cl)c(Cl)cc2O)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0g2001ydboddi9qki24y",
"routeId": "cmisc0g2001ycboddxzb4b115",
"moleculeId": "qgtheakqdqme65jpref0vjy2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288045A1;0520;1587064\",\"rsmi\":\"O[C:12](=[O:13])[CH2:14][NH:15][c:16]1[c:17]([OH:18])[cH:19][c:20]([Cl:21])[c:22]([Cl:23])[cH:24]1.[CH2:1]=[CH:2][C:3](=[O:4])[NH:5][CH2:6][CH2:7][CH:8]1[CH2:9][CH2:10][NH:11][CH2:25][CH2:26]1>CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.On1nnc2ccccc21>[CH2:1]=[CH:2][C:3](=[O:4])[NH:5][CH2:6][CH2:7][CH:8]1[CH2:9][CH2:10][N:11]([C:12](=[O:13])[CH2:14][NH:15][c:16]2[c:17]([OH:18])[cH:19][c:20]([Cl:21])[c:22]([Cl:23])[cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "qgtheakqdqme65jpref0vjy2",
"inchikey": "OGIPQDLZWWDKEM-UHFFFAOYSA-N",
"smiles": "C=CC(=O)NCCC1CCN(C(=O)CNc2cc(Cl)c(Cl)cc2O)CC1"
},
"children": [
{
"id": "cmisc0g2001yeboddv0ttpway",
"routeId": "cmisc0g2001ycboddxzb4b115",
"moleculeId": "eufpcjkzrqvv64o00bze3lq2",
"parentId": "cmisc0g2001ydboddi9qki24y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288045A1;0519;1587063\",\"rsmi\":\"CC(C)(C)OC(=O)[N:11]1[CH2:10][CH2:9][CH:8]([CH2:7][CH2:6][NH:5][C:3]([CH:2]=[CH2:1])=[O:4])[CH2:13][CH2:12]1>CO.Cl>[CH2:1]=[CH:2][C:3](=[O:4])[NH:5][CH2:6][CH2:7][CH:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1\"}",
"molecule": {
"id": "eufpcjkzrqvv64o00bze3lq2",
"inchikey": "TXYJSFXETJLSGB-UHFFFAOYSA-N",
"smiles": "C=CC(=O)NCCC1CCNCC1"
},
"children": [
{
"id": "cmisc0g2101ygboddf6glr5ji",
"routeId": "cmisc0g2001ycboddxzb4b115",
"moleculeId": "edad0j7pa82nbd1zvlqg3kc2",
"parentId": "cmisc0g2001yeboddv0ttpway",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288045A1;0518;1587062\",\"rsmi\":\"Cl[C:3]([CH:2]=[CH2:1])=[O:4].[NH2:5][CH2:6][CH2:7][CH:8]1[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19][CH2:20]1>CCN(CC)CC.ClCCl.O>[CH2:1]=[CH:2][C:3](=[O:4])[NH:5][CH2:6][CH2:7][CH:8]1[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19][CH2:20]1\"}",
"molecule": {
"id": "edad0j7pa82nbd1zvlqg3kc2",
"inchikey": "FLBOGZTWZFSTQU-UHFFFAOYSA-N",
"smiles": "C=CC(=O)NCCC1CCN(C(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisc0g2101yiboddy292daq8",
"routeId": "cmisc0g2001ycboddxzb4b115",
"moleculeId": "m5i043j6fil6uh0nngx6sq7h",
"parentId": "cmisc0g2101ygboddf6glr5ji",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m5i043j6fil6uh0nngx6sq7h",
"inchikey": "HFBMWMNUJJDEQZ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc0g2101yjboddqp0p3a30",
"routeId": "cmisc0g2001ycboddxzb4b115",
"moleculeId": "vkie2fb4nuvnpgbya7ec17yg",
"parentId": "cmisc0g2101ygboddf6glr5ji",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vkie2fb4nuvnpgbya7ec17yg",
"inchikey": "LBQDLHPFISVBRU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CCN)CC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0g2101yfboddphnx0fjz",
"routeId": "cmisc0g2001ycboddxzb4b115",
"moleculeId": "g5ttfp3l2cedg07u6wl3sb7o",
"parentId": "cmisc0g2001ydboddi9qki24y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288045A1;0458;1587020\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][NH:5][c:6]1[c:7]([OH:8])[cH:9][c:10]([Cl:11])[c:12]([Cl:13])[cH:14]1>C1CCOC1.Cl.O.O.[Li]O>[O:1]=[C:2]([OH:3])[CH2:4][NH:5][c:6]1[c:7]([OH:8])[cH:9][c:10]([Cl:11])[c:12]([Cl:13])[cH:14]1\"}",
"molecule": {
"id": "g5ttfp3l2cedg07u6wl3sb7o",
"inchikey": "AOWRVWWARBBCHK-UHFFFAOYSA-N",
"smiles": "O=C(O)CNc1cc(Cl)c(Cl)cc1O"
},
"children": [
{
"id": "cmisc0g2101yhbodd80yr740o",
"routeId": "cmisc0g2001ycboddxzb4b115",
"moleculeId": "eqbdlqarwjs64lisyr2m9jlb",
"parentId": "cmisc0g2101yfboddphnx0fjz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288045A1;0457;1587019\",\"rsmi\":\"O=[CH:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[NH2:7][c:8]1[c:9]([OH:10])[cH:11][c:12]([Cl:13])[c:14]([Cl:15])[cH:16]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH:7][c:8]1[c:9]([OH:10])[cH:11][c:12]([Cl:13])[c:14]([Cl:15])[cH:16]1\"}",
"molecule": {
"id": "eqbdlqarwjs64lisyr2m9jlb",
"inchikey": "OAGSACLWERICLI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CNc1cc(Cl)c(Cl)cc1O"
},
"children": [
{
"id": "cmisc0g2101ykbodddu1ljtm9",
"routeId": "cmisc0g2001ycboddxzb4b115",
"moleculeId": "utxt092kyvx724yblgr20pd4",
"parentId": "cmisc0g2101yhbodd80yr740o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "utxt092kyvx724yblgr20pd4",
"inchikey": "DBPFRRFGLYGEJI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=O"
},
"children": []
},
{
"id": "cmisc0g2101ylboddrs72c257",
"routeId": "cmisc0g2001ycboddxzb4b115",
"moleculeId": "g4xg1563v26vn9lcx4d6f5yo",
"parentId": "cmisc0g2101yhbodd80yr740o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288045A1;0456;1587018\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([OH:4])[cH:5][c:6]([Cl:7])[c:8]([Cl:9])[cH:10]1>CC(=O)O.O.[Fe]>[NH2:1][c:2]1[c:3]([OH:4])[cH:5][c:6]([Cl:7])[c:8]([Cl:9])[cH:10]1\"}",
"molecule": {
"id": "g4xg1563v26vn9lcx4d6f5yo",
"inchikey": "UVIBWGFLURLRHR-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(Cl)cc1O"
},
"children": [
{
"id": "cmisc0g2101ymboddgzh707as",
"routeId": "cmisc0g2001ycboddxzb4b115",
"moleculeId": "e5vbsx8lxz3cnxwha0we1n4f",
"parentId": "cmisc0g2101ylboddrs72c257",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e5vbsx8lxz3cnxwha0we1n4f",
"inchikey": "CEFFUJIHZMPDID-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(Cl)c(Cl)cc1O"
},
"children": []
}
]
}
]
}
]
}
]
}
}