Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C
InChiKey
FJNPSCMPIMJRJR-NSHDSACASA-N
Route Signature
fe9da12ac1af4a5142df85b1e9394b8e2b63f3b867fcb1c2e63e41fd6e305d9f
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_a069a7bfa5e201d5e3aa2602",
"signature": "fe9da12ac1af4a5142df85b1e9394b8e2b63f3b867fcb1c2e63e41fd6e305d9f",
"contentHash": "f5296aff2c9bff86ef5b3ec68a5f739ddcc184cae5ce3efe01b023ccb16cf1d9",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_36dd9be882343712ba88d017",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-08910",
"moleculeId": "sa_a9004f2eb89ca9f722d13fec",
"smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_a9004f2eb89ca9f722d13fec",
"inchikey": "FJNPSCMPIMJRJR-NSHDSACASA-N",
"smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3243",
"routeId": "sa_a069a7bfa5e201d5e3aa2602",
"moleculeId": "sa_a9004f2eb89ca9f722d13fec",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a9004f2eb89ca9f722d13fec",
"inchikey": "FJNPSCMPIMJRJR-NSHDSACASA-N",
"smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C"
},
"smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C",
"reactionStepId": "sa_5c85da83ad1528f54e0065ad",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130085131A1;0353;1352922\",\"rsmi\":\"O=[C:16]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[C@H:17]([CH3:18])[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26].O=[CH:7][c:8]1[c:9]([F:10])[cH:11][cH:12][cH:13][c:14]1[NH2:15]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([F:10])[cH:11][cH:12][cH:13][c:14]2[n:15][c:16]1[C@H:17]([CH3:18])[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]\"},\"mapped_reaction_smiles\":\"O=[C:16]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[C@H:17]([CH3:18])[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26].O=[CH:7][c:8]1[c:9]([F:10])[cH:11][cH:12][cH:13][c:14]1[NH2:15]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([F:10])[cH:11][cH:12][cH:13][c:14]2[n:15][c:16]1[C@H:17]([CH3:18])[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]\"}",
"reactionStep": {
"id": "sa_5c85da83ad1528f54e0065ad",
"reactionHash": "f4b5733c530c0b25387b912b579b20feddb523dc55a78f9e821ce9e0a8732704"
},
"children": [
{
"id": "3244",
"routeId": "sa_a069a7bfa5e201d5e3aa2602",
"moleculeId": "sa_c92867592a2534e9daf30a54",
"parentId": "3243",
"isLeaf": false,
"molecule": {
"id": "sa_c92867592a2534e9daf30a54",
"inchikey": "DRYBIYUFOUZEOK-UHFFFAOYSA-N",
"smiles": "Nc1cccc(F)c1C=O"
},
"smiles": "Nc1cccc(F)c1C=O",
"reactionStepId": "sa_168c14fa8ecb20671c044043",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130085131A1;0351;1352921\",\"rsmi\":\"[NH2:1][c:2]1[c:3]([CH2:4][OH:5])[c:6]([F:7])[cH:8][cH:9][cH:10]1>ClCCl.O=[Cr](=O)(O)O[Cr](=O)(=O)O.c1ccncc1.c1ccncc1>[NH2:1][c:2]1[c:3]([CH:4]=[O:5])[c:6]([F:7])[cH:8][cH:9][cH:10]1\"},\"mapped_reaction_smiles\":\"[NH2:1][c:2]1[c:3]([CH2:4][OH:5])[c:6]([F:7])[cH:8][cH:9][cH:10]1>ClCCl.O=[Cr](=O)(O)O[Cr](=O)(=O)O.c1ccncc1.c1ccncc1>[NH2:1][c:2]1[c:3]([CH:4]=[O:5])[c:6]([F:7])[cH:8][cH:9][cH:10]1\"}",
"reactionStep": {
"id": "sa_168c14fa8ecb20671c044043",
"reactionHash": "69f1d6c79ffa6dd9a37ba17821f52c2c3b5a751f0288b561108e50efe29e9fbd"
},
"children": [
{
"id": "3245",
"routeId": "sa_a069a7bfa5e201d5e3aa2602",
"moleculeId": "sa_c0b74adb79efbe004b1c5e3b",
"parentId": "3244",
"isLeaf": true,
"molecule": {
"id": "sa_c0b74adb79efbe004b1c5e3b",
"inchikey": "PHBLZACTWWFAER-UHFFFAOYSA-N",
"smiles": "Nc1cccc(F)c1CO"
},
"smiles": "Nc1cccc(F)c1CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3246",
"routeId": "sa_a069a7bfa5e201d5e3aa2602",
"moleculeId": "sa_b8826bbb4ffb2ac384e8473e",
"parentId": "3243",
"isLeaf": false,
"molecule": {
"id": "sa_b8826bbb4ffb2ac384e8473e",
"inchikey": "UXXDARYIURDZSU-QMMMGPOBSA-N",
"smiles": "CCOC(=O)CC(=O)[C@H](C)NC(=O)OC(C)(C)C"
},
"smiles": "CCOC(=O)CC(=O)[C@H](C)NC(=O)OC(C)(C)C",
"reactionStepId": "sa_98bacfddd683332aa0093172",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130085131A1;0267;1352910\",\"rsmi\":\"O=C(O)[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].O[C:7](=[O:8])[C@H:9]([CH3:10])[NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18]>C1CCOC1.CCCCCCC.CCCC[Mg]CCCC.O=C(n1ccnc1)n1ccnc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[C@H:9]([CH3:10])[NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18]\"},\"mapped_reaction_smiles\":\"O=C(O)[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].O[C:7](=[O:8])[C@H:9]([CH3:10])[NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18]>C1CCOC1.CCCCCCC.CCCC[Mg]CCCC.O=C(n1ccnc1)n1ccnc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[C@H:9]([CH3:10])[NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18]\"}",
"reactionStep": {
"id": "sa_98bacfddd683332aa0093172",
"reactionHash": "5b5a1049555e6333c88282e1fb0c5cb25d1d7db305870d7876c90287f6b66a2c"
},
"children": [
{
"id": "3247",
"routeId": "sa_a069a7bfa5e201d5e3aa2602",
"moleculeId": "sa_23259354d1dc83934c3840db",
"parentId": "3246",
"isLeaf": true,
"molecule": {
"id": "sa_23259354d1dc83934c3840db",
"inchikey": "HGINADPHJQTSKN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)O"
},
"smiles": "CCOC(=O)CC(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3248",
"routeId": "sa_a069a7bfa5e201d5e3aa2602",
"moleculeId": "sa_1099555443983c2e632722c8",
"parentId": "3246",
"isLeaf": true,
"molecule": {
"id": "sa_1099555443983c2e632722c8",
"inchikey": "QVHJQCGUWFKTSE-YFKPBYRVSA-N",
"smiles": "C[C@H](NC(=O)OC(C)(C)C)C(=O)O"
},
"smiles": "C[C@H](NC(=O)OC(C)(C)C)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}