Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCOc1ccc(CP(=O)(OCC)OCC)cc1C(F)(F)F
InChiKey
QEWWWROGPZZLEM-UHFFFAOYSA-N
Route Signature
974f5769e937af76c668813dd969406009cc47e73be0df25a229390b2b24d817
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5a14f85ee25d1bd57228557b",
"signature": "974f5769e937af76c668813dd969406009cc47e73be0df25a229390b2b24d817",
"contentHash": "f0e4863e49b2729cb6612f3a20e3b267b7cb4e4121385f82233025a1e89c00f9",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_fa107efd870d402db09d15f1",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05980",
"moleculeId": "sa_4a564197b4ffe0cd75984801",
"smiles": "CCCCCCCOc1ccc(CP(=O)(OCC)OCC)cc1C(F)(F)F",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_4a564197b4ffe0cd75984801",
"inchikey": "QEWWWROGPZZLEM-UHFFFAOYSA-N",
"smiles": "CCCCCCCOc1ccc(CP(=O)(OCC)OCC)cc1C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7876",
"routeId": "sa_5a14f85ee25d1bd57228557b",
"moleculeId": "sa_4a564197b4ffe0cd75984801",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4a564197b4ffe0cd75984801",
"inchikey": "QEWWWROGPZZLEM-UHFFFAOYSA-N",
"smiles": "CCCCCCCOc1ccc(CP(=O)(OCC)OCC)cc1C(F)(F)F"
},
"smiles": "CCCCCCCOc1ccc(CP(=O)(OCC)OCC)cc1C(F)(F)F",
"reactionStepId": "sa_44058b45750641e3d090f3a9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140296183A1;0355;1590859\",\"rsmi\":\"CC[O:19][P:18]([O:20][CH2:21][CH3:22])[O:23][CH2:24][CH3:25].Cl[CH2:17][c:16]1[cH:15][c:10]([C:11]([F:12])([F:13])[F:14])[c:9]([O:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:27][cH:26]1>>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([CH2:17][P:18](=[O:19])([O:20][CH2:21][CH3:22])[O:23][CH2:24][CH3:25])[cH:26][cH:27]1\"},\"mapped_reaction_smiles\":\"CC[O:19][P:18]([O:20][CH2:21][CH3:22])[O:23][CH2:24][CH3:25].Cl[CH2:17][c:16]1[cH:15][c:10]([C:11]([F:12])([F:13])[F:14])[c:9]([O:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:27][cH:26]1>>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([CH2:17][P:18](=[O:19])([O:20][CH2:21][CH3:22])[O:23][CH2:24][CH3:25])[cH:26][cH:27]1\"}",
"reactionStep": {
"id": "sa_44058b45750641e3d090f3a9",
"reactionHash": "24b3b3806f1ca3a38333450c42f9a3296fa2119ae429d0d9b816a168a3b4b939"
},
"children": [
{
"id": "7877",
"routeId": "sa_5a14f85ee25d1bd57228557b",
"moleculeId": "sa_89f1484a9c859438eeae3e6a",
"parentId": "7876",
"isLeaf": true,
"molecule": {
"id": "sa_89f1484a9c859438eeae3e6a",
"inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N",
"smiles": "CCOP(OCC)OCC"
},
"smiles": "CCOP(OCC)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7878",
"routeId": "sa_5a14f85ee25d1bd57228557b",
"moleculeId": "sa_d625eda865ba16fa99335f74",
"parentId": "7876",
"isLeaf": false,
"molecule": {
"id": "sa_d625eda865ba16fa99335f74",
"inchikey": "WEWYUUQVUJVMTP-UHFFFAOYSA-N",
"smiles": "CCCCCCCOc1ccc(CCl)cc1C(F)(F)F"
},
"smiles": "CCCCCCCOc1ccc(CCl)cc1C(F)(F)F",
"reactionStepId": "sa_6130c8bf2201d9b3e6c49c9d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140296183A1;0353;1590858\",\"rsmi\":\"O=S(Cl)[Cl:18].O[CH2:17][c:16]1[cH:15][c:10]([C:11]([F:12])([F:13])[F:14])[c:9]([O:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:20][cH:19]1>CN(C)C=O.ClCCl.O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([CH2:17][Cl:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:18].O[CH2:17][c:16]1[cH:15][c:10]([C:11]([F:12])([F:13])[F:14])[c:9]([O:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:20][cH:19]1>CN(C)C=O.ClCCl.O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([CH2:17][Cl:18])[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_6130c8bf2201d9b3e6c49c9d",
"reactionHash": "bdd1b9108a4846db075c030a19ee0aa8d3135b83e8d1506d103397776433f730"
},
"children": [
{
"id": "7879",
"routeId": "sa_5a14f85ee25d1bd57228557b",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "7878",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7880",
"routeId": "sa_5a14f85ee25d1bd57228557b",
"moleculeId": "sa_29c49d9236d74865da422cd8",
"parentId": "7878",
"isLeaf": false,
"molecule": {
"id": "sa_29c49d9236d74865da422cd8",
"inchikey": "UCNJLSAIAPHXKJ-UHFFFAOYSA-N",
"smiles": "CCCCCCCOc1ccc(CO)cc1C(F)(F)F"
},
"smiles": "CCCCCCCOc1ccc(CO)cc1C(F)(F)F",
"reactionStepId": "sa_30fb3dd2eefacb16fd51df2f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140296183A1;0351;1590857\",\"rsmi\":\"O=[C:17]([c:16]1[cH:15][c:10]([C:11]([F:12])([F:13])[F:14])[c:9]([O:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:20][cH:19]1)[OH:18]>CN(C)C=O.COCCO[Al+]OCCOC.Cc1ccccc1.Cc1ccccc1.[HH].[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([CH2:17][OH:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"O=[C:17]([c:16]1[cH:15][c:10]([C:11]([F:12])([F:13])[F:14])[c:9]([O:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:20][cH:19]1)[OH:18]>CN(C)C=O.COCCO[Al+]OCCOC.Cc1ccccc1.Cc1ccccc1.[HH].[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([CH2:17][OH:18])[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_30fb3dd2eefacb16fd51df2f",
"reactionHash": "03759dbb4a42218b0b473e84f4fd7f7f420aa845a5ccf8a7c6f0260c54532a30"
},
"children": [
{
"id": "7881",
"routeId": "sa_5a14f85ee25d1bd57228557b",
"moleculeId": "sa_d729b799ba5d1cbd22aaadd2",
"parentId": "7880",
"isLeaf": false,
"molecule": {
"id": "sa_d729b799ba5d1cbd22aaadd2",
"inchikey": "IZMPNELNEHHIQC-UHFFFAOYSA-N",
"smiles": "CCCCCCCOc1ccc(C(=O)O)cc1C(F)(F)F"
},
"smiles": "CCCCCCCOc1ccc(C(=O)O)cc1C(F)(F)F",
"reactionStepId": "sa_7343ae22f8f4dcd5f57e9e8e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140296183A1;0349;1590856\",\"rsmi\":\"F[c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][OH:8]>CC(C)(C)O.CN(C)C=O.Cl.O.[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"F[c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][OH:8]>CC(C)(C)O.CN(C)C=O.Cl.O.[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_7343ae22f8f4dcd5f57e9e8e",
"reactionHash": "a0ab3ec959e9f9fa14145ea8a1a3013cf9c710011c46cb0bff08534405affe4f"
},
"children": [
{
"id": "7882",
"routeId": "sa_5a14f85ee25d1bd57228557b",
"moleculeId": "sa_c27e9e3632aef5f655b1cdfd",
"parentId": "7881",
"isLeaf": true,
"molecule": {
"id": "sa_c27e9e3632aef5f655b1cdfd",
"inchikey": "BBMCTIGTTCKYKF-UHFFFAOYSA-N",
"smiles": "CCCCCCCO"
},
"smiles": "CCCCCCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7883",
"routeId": "sa_5a14f85ee25d1bd57228557b",
"moleculeId": "sa_f4fb67e38b51f70ae88f094b",
"parentId": "7881",
"isLeaf": true,
"molecule": {
"id": "sa_f4fb67e38b51f70ae88f094b",
"inchikey": "WZBPZYCJUADXRS-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c(C(F)(F)F)c1"
},
"smiles": "O=C(O)c1ccc(F)c(C(F)(F)F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}