Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)Cn1nc(I)c2ccc(O)cc21
InChiKey
RNCFCUCDUDDNRB-UHFFFAOYSA-N
Route Signature
4306b2f7624681013a91aa1d6fa30233cb8f20f7bedeb4bb905e8f486e0c6669
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3761f65099e37a8483233d59",
"signature": "4306b2f7624681013a91aa1d6fa30233cb8f20f7bedeb4bb905e8f486e0c6669",
"contentHash": "0a64d956c0b51483d00505ae19d9b2b3c7a18c45a4181f865354318ba0fe43e9",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_656b5cb4aa02916e4bc4885c",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02899",
"moleculeId": "sa_e63eb32e2603c8c7169c0822",
"smiles": "CC(C)(C)OC(=O)Cn1nc(I)c2ccc(O)cc21",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e63eb32e2603c8c7169c0822",
"inchikey": "RNCFCUCDUDDNRB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Cn1nc(I)c2ccc(O)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6531",
"routeId": "sa_3761f65099e37a8483233d59",
"moleculeId": "sa_e63eb32e2603c8c7169c0822",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e63eb32e2603c8c7169c0822",
"inchikey": "RNCFCUCDUDDNRB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Cn1nc(I)c2ccc(O)cc21"
},
"smiles": "CC(C)(C)OC(=O)Cn1nc(I)c2ccc(O)cc21",
"reactionStepId": "sa_9cb8dee62fceaa269575a1f2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239920A1;0506;1744756\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:17][c:16]1[cH:15][cH:14][c:13]2[c:11]([I:12])[n:10][n:9]([CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:19]2[cH:18]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][n:9]1[n:10][c:11]([I:12])[c:13]2[cH:14][cH:15][c:16]([OH:17])[cH:18][c:19]12\"},\"mapped_reaction_smiles\":\"CC(C)(C)[Si](C)(C)[O:17][c:16]1[cH:15][cH:14][c:13]2[c:11]([I:12])[n:10][n:9]([CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:19]2[cH:18]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][n:9]1[n:10][c:11]([I:12])[c:13]2[cH:14][cH:15][c:16]([OH:17])[cH:18][c:19]12\"}",
"reactionStep": {
"id": "sa_9cb8dee62fceaa269575a1f2",
"reactionHash": "ad6334239980a1cfb9ef35eb2bea10876c2cee117689ab5ea1bf7aee3264441f"
},
"children": [
{
"id": "6532",
"routeId": "sa_3761f65099e37a8483233d59",
"moleculeId": "sa_9242c620ab8a760cadaff50f",
"parentId": "6531",
"isLeaf": false,
"molecule": {
"id": "sa_9242c620ab8a760cadaff50f",
"inchikey": "IVOCZJIGKXCTKE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Cn1nc(I)c2ccc(O[Si](C)(C)C(C)(C)C)cc21"
},
"smiles": "CC(C)(C)OC(=O)Cn1nc(I)c2ccc(O[Si](C)(C)C(C)(C)C)cc21",
"reactionStepId": "sa_65ef387da1c0d704651cd0b9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239920A1;0505;1744755\",\"rsmi\":\"Br[CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[nH:9]1[n:10][c:11]([I:12])[c:13]2[cH:14][cH:15][c:16]([O:17][Si:18]([CH3:19])([CH3:20])[C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][c:26]12>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][n:9]1[n:10][c:11]([I:12])[c:13]2[cH:14][cH:15][c:16]([O:17][Si:18]([CH3:19])([CH3:20])[C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][c:26]12\"},\"mapped_reaction_smiles\":\"Br[CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[nH:9]1[n:10][c:11]([I:12])[c:13]2[cH:14][cH:15][c:16]([O:17][Si:18]([CH3:19])([CH3:20])[C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][c:26]12>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][n:9]1[n:10][c:11]([I:12])[c:13]2[cH:14][cH:15][c:16]([O:17][Si:18]([CH3:19])([CH3:20])[C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][c:26]12\"}",
"reactionStep": {
"id": "sa_65ef387da1c0d704651cd0b9",
"reactionHash": "f69b2dfd0eae4a8e8c1c5c7cd2c84387855c087c0a3494dd67bacc0ec9cfd1d9"
},
"children": [
{
"id": "6533",
"routeId": "sa_3761f65099e37a8483233d59",
"moleculeId": "sa_b050ad2816ce9056bc19cbb6",
"parentId": "6532",
"isLeaf": true,
"molecule": {
"id": "sa_b050ad2816ce9056bc19cbb6",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"smiles": "CC(C)(C)OC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6534",
"routeId": "sa_3761f65099e37a8483233d59",
"moleculeId": "sa_ec6a7d1b9c1318cff5dd708d",
"parentId": "6532",
"isLeaf": false,
"molecule": {
"id": "sa_ec6a7d1b9c1318cff5dd708d",
"inchikey": "CIGRPYMKSPWZFZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc2c(I)n[nH]c2c1"
},
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc2c(I)n[nH]c2c1",
"reactionStepId": "sa_3c938820ca78a327f1503760",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239920A1;0504;1744754\",\"rsmi\":\"I[I:18].[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]2[c:13]([cH:14]1)[nH:15][n:16][cH:17]2>C1CCOC1.CC(C)(C)O.O.O=S(O)(O)=S.[K+].[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]2[c:13]([cH:14]1)[nH:15][n:16][c:17]2[I:18]\"},\"mapped_reaction_smiles\":\"I[I:18].[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]2[c:13]([cH:14]1)[nH:15][n:16][cH:17]2>C1CCOC1.CC(C)(C)O.O.O=S(O)(O)=S.[K+].[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]2[c:13]([cH:14]1)[nH:15][n:16][c:17]2[I:18]\"}",
"reactionStep": {
"id": "sa_3c938820ca78a327f1503760",
"reactionHash": "fe4bde63097e46b19b7837ea6415e650ffb09bff603a32bb42255d349209a326"
},
"children": [
{
"id": "6535",
"routeId": "sa_3761f65099e37a8483233d59",
"moleculeId": "sa_017186cc652ad3e72240979b",
"parentId": "6534",
"isLeaf": false,
"molecule": {
"id": "sa_017186cc652ad3e72240979b",
"inchikey": "GZWZUAIFNBTQFR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc2cn[nH]c2c1"
},
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc2cn[nH]c2c1",
"reactionStepId": "sa_6850d646e0895875c512ce57",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239920A1;0503;1744753\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[cH:10][cH:11][c:12]2[cH:13][n:14][nH:15][c:16]2[cH:17]1>CN(C)C=O.O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]2[cH:13][n:14][nH:15][c:16]2[cH:17]1\"},\"mapped_reaction_smiles\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[cH:10][cH:11][c:12]2[cH:13][n:14][nH:15][c:16]2[cH:17]1>CN(C)C=O.O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]2[cH:13][n:14][nH:15][c:16]2[cH:17]1\"}",
"reactionStep": {
"id": "sa_6850d646e0895875c512ce57",
"reactionHash": "c8d4a52aa80a14c4a00523ada7d548f9f3ebe9d3709db2f09d8903ec46412e27"
},
"children": [
{
"id": "6536",
"routeId": "sa_3761f65099e37a8483233d59",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "6535",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6537",
"routeId": "sa_3761f65099e37a8483233d59",
"moleculeId": "sa_2b65c87c64af3a842eb281f2",
"parentId": "6535",
"isLeaf": true,
"molecule": {
"id": "sa_2b65c87c64af3a842eb281f2",
"inchikey": "NUYZVDBIVNOTSC-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c[nH]nc2c1"
},
"smiles": "Oc1ccc2cn[nH]c2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "6538",
"routeId": "sa_3761f65099e37a8483233d59",
"moleculeId": "sa_bc6c113460696c6012e3bdf5",
"parentId": "6534",
"isLeaf": true,
"molecule": {
"id": "sa_bc6c113460696c6012e3bdf5",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"smiles": "II",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}