Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1
InChiKey
KUXDHGOSJRLXOP-UHFFFAOYSA-N
Route Signature
323f006f5069652e14b713ce0cc3e34c53cca2dac7e605f75ca3214c22e6828b
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4190a122d14144bbf3240e94",
"signature": "323f006f5069652e14b713ce0cc3e34c53cca2dac7e605f75ca3214c22e6828b",
"contentHash": "b2238a7052b757187bcdcc548c246534ab1986ce716127940e7fc7938c71fa0a",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_6208b9090cc135a87a511a16",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06571",
"moleculeId": "sa_3d9ab10d9782decfc2cb19c1",
"smiles": "CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3d9ab10d9782decfc2cb19c1",
"inchikey": "KUXDHGOSJRLXOP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "8018",
"routeId": "sa_4190a122d14144bbf3240e94",
"moleculeId": "sa_3d9ab10d9782decfc2cb19c1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3d9ab10d9782decfc2cb19c1",
"inchikey": "KUXDHGOSJRLXOP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1",
"reactionStepId": "sa_fdb32a894a7fe9e8c0866241",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160159820A1;0527;1891110\",\"rsmi\":\"C[O:23][C:21]([c:20]1[cH:19][c:14]([C:15]([F:16])([F:17])[F:18])[c:13]([CH2:12][N:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:27][CH2:26]2)[cH:25][cH:24]1)=[O:22]>C1CCOC1.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][c:20]([C:21](=[O:22])[OH:23])[cH:24][cH:25]2)[CH2:26][CH2:27]1\"},\"mapped_reaction_smiles\":\"C[O:23][C:21]([c:20]1[cH:19][c:14]([C:15]([F:16])([F:17])[F:18])[c:13]([CH2:12][N:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:27][CH2:26]2)[cH:25][cH:24]1)=[O:22]>C1CCOC1.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][c:20]([C:21](=[O:22])[OH:23])[cH:24][cH:25]2)[CH2:26][CH2:27]1\"}",
"reactionStep": {
"id": "sa_fdb32a894a7fe9e8c0866241",
"reactionHash": "40bbe0f0f3cca7595479d172b910d0505d285a2a8bbd7872565b7d698aac5fd4"
},
"children": [
{
"id": "8019",
"routeId": "sa_4190a122d14144bbf3240e94",
"moleculeId": "sa_49501d762c633eba88a1461a",
"parentId": "8018",
"isLeaf": false,
"molecule": {
"id": "sa_49501d762c633eba88a1461a",
"inchikey": "LDIJXXJGELFEIM-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1"
},
"smiles": "COC(=O)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1",
"reactionStepId": "sa_59c3c5779b3ad81dae050970",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160159820A1;0525;1891109\",\"rsmi\":\"Br[CH2:13][c:12]1[c:7]([C:8]([F:9])([F:10])[F:11])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:28][cH:27]1.[NH:14]1[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH2:13][N:14]2[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]2)[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"Br[CH2:13][c:12]1[c:7]([C:8]([F:9])([F:10])[F:11])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:28][cH:27]1.[NH:14]1[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH2:13][N:14]2[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]2)[cH:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_59c3c5779b3ad81dae050970",
"reactionHash": "60566e2f27b8a240fed324184a75d73fc49c0a1754b40a61af90a46c8b0a3598"
},
"children": [
{
"id": "8020",
"routeId": "sa_4190a122d14144bbf3240e94",
"moleculeId": "sa_04c50a88932aa2c9d9b979b4",
"parentId": "8019",
"isLeaf": true,
"molecule": {
"id": "sa_04c50a88932aa2c9d9b979b4",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8021",
"routeId": "sa_4190a122d14144bbf3240e94",
"moleculeId": "sa_616792811ee05a1051b2cb76",
"parentId": "8019",
"isLeaf": false,
"molecule": {
"id": "sa_616792811ee05a1051b2cb76",
"inchikey": "LXXRFFAIWGWJMA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CBr)c(C(F)(F)F)c1"
},
"smiles": "COC(=O)c1ccc(CBr)c(C(F)(F)F)c1",
"reactionStepId": "sa_a581f76305cd0a63a5d1ff7b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160159820A1;0452;1891099\",\"rsmi\":\"O=C1CCC(=O)N1[Br:14].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH3:13])[cH:15][cH:16]1>O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH2:13][Br:14])[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:14].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH3:13])[cH:15][cH:16]1>O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH2:13][Br:14])[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_a581f76305cd0a63a5d1ff7b",
"reactionHash": "47d1c1a410ee468cb4773dc93e30a3f554509268cfbe9ecab836713d7bc19336"
},
"children": [
{
"id": "8022",
"routeId": "sa_4190a122d14144bbf3240e94",
"moleculeId": "sa_59777c9116cc26742564c16e",
"parentId": "8021",
"isLeaf": false,
"molecule": {
"id": "sa_59777c9116cc26742564c16e",
"inchikey": "LXUTXZRWQVCTTR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C)c(C(F)(F)F)c1"
},
"smiles": "COC(=O)c1ccc(C)c(C(F)(F)F)c1",
"reactionStepId": "sa_19ab371082da3bca57975338",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160159820A1;0450;1891098\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH3:13])[cH:14][cH:15]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH3:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O[C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH3:13])[cH:14][cH:15]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH3:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_19ab371082da3bca57975338",
"reactionHash": "fdcc888da6393e9c38a75ace8cb6e5197eb1734dd9b63e5f13fadf95d40ccfaa"
},
"children": [
{
"id": "8023",
"routeId": "sa_4190a122d14144bbf3240e94",
"moleculeId": "sa_dc119b383b66b99028d957fb",
"parentId": "8022",
"isLeaf": true,
"molecule": {
"id": "sa_dc119b383b66b99028d957fb",
"inchikey": "CAPKAYDTKWGFQB-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)O)cc1C(F)(F)F"
},
"smiles": "Cc1ccc(C(=O)O)cc1C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8024",
"routeId": "sa_4190a122d14144bbf3240e94",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "8022",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8025",
"routeId": "sa_4190a122d14144bbf3240e94",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "8021",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}