Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCCc2cccc(Cl)c2)cs1
InChiKey
JXZYNYGTZLAAAU-UHFFFAOYSA-N
Route Content Hash
3d2616911298bd05ee0c833f8d4bbcc2154077477b322b4713677ae92374a0ed
Route Signature
5c13345c8b880d966a05c7b70ca705029e5aac35a6186a1bca1c2e5bce4335a3
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc082201xt5idd572lq0e7",
"signature": "5c13345c8b880d966a05c7b70ca705029e5aac35a6186a1bca1c2e5bce4335a3",
"contentHash": "3d2616911298bd05ee0c833f8d4bbcc2154077477b322b4713677ae92374a0ed",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc082201xs5iddhuveth5e",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01654",
"moleculeId": "tt7wb4aryxhdfmwgxckhylha",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "tt7wb4aryxhdfmwgxckhylha",
"inchikey": "JXZYNYGTZLAAAU-UHFFFAOYSA-N",
"smiles": "O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCCc2cccc(Cl)c2)cs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc082301xu5idd37zdvo62",
"routeId": "cmisc082201xt5idd572lq0e7",
"moleculeId": "tt7wb4aryxhdfmwgxckhylha",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090186905A1;0234;741137\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][O:4][c:5]1[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1.[NH2:16][CH2:17][c:18]1[n:19][c:20]([C:21](=[O:22])[NH:23][CH2:24][CH2:25][c:26]2[cH:27][c:28]([Cl:29])[cH:30][cH:31][cH:32]2)[cH:33][s:34]1>CN(C)c1ccncc1.ClCCl.Cl.N.c1ccncc1>[O:1]=[C:2]([CH2:3][O:4][c:5]1[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1)[NH:16][CH2:17][c:18]1[n:19][c:20]([C:21](=[O:22])[NH:23][CH2:24][CH2:25][c:26]2[cH:27][c:28]([Cl:29])[cH:30][cH:31][cH:32]2)[cH:33][s:34]1\"}",
"molecule": {
"id": "tt7wb4aryxhdfmwgxckhylha",
"inchikey": "JXZYNYGTZLAAAU-UHFFFAOYSA-N",
"smiles": "O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCCc2cccc(Cl)c2)cs1"
},
"children": [
{
"id": "cmisc082301xv5idd5re87w06",
"routeId": "cmisc082201xt5idd572lq0e7",
"moleculeId": "jw6olir5cget6scqppzbsxf3",
"parentId": "cmisc082301xu5idd37zdvo62",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090186905A1;0232;741136\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][CH2:2][c:3]1[n:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][CH2:10][c:11]2[cH:12][c:13]([Cl:14])[cH:15][cH:16][cH:17]2)[cH:18][s:19]1>C1COCCO1.CO.Cl>[NH2:1][CH2:2][c:3]1[n:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][CH2:10][c:11]2[cH:12][c:13]([Cl:14])[cH:15][cH:16][cH:17]2)[cH:18][s:19]1\"}",
"molecule": {
"id": "jw6olir5cget6scqppzbsxf3",
"inchikey": "HUWLJLXQVNILTP-UHFFFAOYSA-N",
"smiles": "NCc1nc(C(=O)NCCc2cccc(Cl)c2)cs1"
},
"children": [
{
"id": "cmisc082301xx5iddv1993ua2",
"routeId": "cmisc082201xt5idd572lq0e7",
"moleculeId": "bp4t7kiputqb2e4kpo2eogvp",
"parentId": "cmisc082301xv5idd5re87w06",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bp4t7kiputqb2e4kpo2eogvp",
"inchikey": "JZBZBXMASQAYBP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCc1nc(C(=O)NCCc2cccc(Cl)c2)cs1"
},
"children": []
}
]
},
{
"id": "cmisc082301xw5iddpxvc3dcb",
"routeId": "cmisc082201xt5idd572lq0e7",
"moleculeId": "fkilwciilsj4879plb2c4ep8",
"parentId": "cmisc082301xu5idd37zdvo62",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090186905A1;0228;741134\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([O:10][C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1>CN(C)C=O>[O:1]=[C:2]([Cl:3])[CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([O:10][C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "fkilwciilsj4879plb2c4ep8",
"inchikey": "UCKXXLDQAUINGL-UHFFFAOYSA-N",
"smiles": "O=C(Cl)COc1ccc(OC(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc082301xy5iddqmf5g7aj",
"routeId": "cmisc082201xt5idd572lq0e7",
"moleculeId": "rhzxprxnrx3mjksm6ltkqei1",
"parentId": "cmisc082301xw5iddpxvc3dcb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090186905A1;0226;741133\",\"rsmi\":\"CC(C)(C)[O:3][C:2](=[O:1])[CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([O:10][C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1>O=C(O)C(F)(F)F>[O:1]=[C:2]([OH:3])[CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([O:10][C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "rhzxprxnrx3mjksm6ltkqei1",
"inchikey": "QHSBEEUEIRDHCD-UHFFFAOYSA-N",
"smiles": "O=C(O)COc1ccc(OC(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc082301y05iddijxrv0ps",
"routeId": "cmisc082201xt5idd572lq0e7",
"moleculeId": "t4lkv1m5wf36yfuwjqg8zpfi",
"parentId": "cmisc082301xy5iddqmf5g7aj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090186905A1;0224;741132\",\"rsmi\":\"Br[CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[OH:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]1>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]1\"}",
"molecule": {
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"inchikey": "ZTEWASHZKTWKKS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)COc1ccc(OC(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc082401y15idda4gbe826",
"routeId": "cmisc082201xt5idd572lq0e7",
"moleculeId": "dqst17sbnokhoeaygztn4mle",
"parentId": "cmisc082301y05iddijxrv0ps",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqst17sbnokhoeaygztn4mle",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"children": []
},
{
"id": "cmisc082401y25iddkz733n4d",
"routeId": "cmisc082201xt5idd572lq0e7",
"moleculeId": "k54eldr3dn04fpf8ue2p1pc4",
"parentId": "cmisc082301y05iddijxrv0ps",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k54eldr3dn04fpf8ue2p1pc4",
"inchikey": "WDRJNKMAZMEYOF-UHFFFAOYSA-N",
"smiles": "Oc1ccc(OC(F)(F)F)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc082301xz5idd2q9otd99",
"routeId": "cmisc082201xt5idd572lq0e7",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc082301xw5iddpxvc3dcb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
}