Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1sc(C#CC(C)(C)COC2CCOC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1
InChiKey
HIYUAHUAMNNCIT-UHFFFAOYSA-N
Route Content Hash
e5e0ca4c52e53c5fd6d6a8b46d19a6b50697ad2a29d772fc1ac5ad36407fd386
Route Signature
c4d570b6eb02bac0b458009fac5b38b02513feba9aaae2a523ffd337bfcc1f18
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": "cmisc07y201j45idd4qgi4pom",
"signature": "c4d570b6eb02bac0b458009fac5b38b02513feba9aaae2a523ffd337bfcc1f18",
"contentHash": "e5e0ca4c52e53c5fd6d6a8b46d19a6b50697ad2a29d772fc1ac5ad36407fd386",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07y201j35iddynslpmb4",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02531",
"moleculeId": "dlvelxs8uc03lv4s4riuy64x",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "dlvelxs8uc03lv4s4riuy64x",
"inchikey": "HIYUAHUAMNNCIT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sc(C#CC(C)(C)COC2CCOC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07y301j55iddsgrua6to",
"routeId": "cmisc07y201j45idd4qgi4pom",
"moleculeId": "dlvelxs8uc03lv4s4riuy64x",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140030223A1;0695;1478205\",\"rsmi\":\"I[c:25]1[cH:24][c:6]([N:7]([C:8](=[O:9])[CH:10]2[CH2:11][CH2:12][CH:13]([CH3:14])[CH2:15][CH2:16]2)[CH:17]2[CH2:18][CH2:19][CH:20]([OH:21])[CH2:22][CH2:23]2)[c:5]([C:3]([O:2][CH3:1])=[O:4])[s:38]1.[CH:26]#[C:27][C:28]([CH3:29])([CH3:30])[CH2:31][O:32][CH:33]1[CH2:34][CH2:35][O:36][CH2:37]1>CCN(CC)CC.CN(C)C=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([N:7]([C:8](=[O:9])[CH:10]2[CH2:11][CH2:12][CH:13]([CH3:14])[CH2:15][CH2:16]2)[CH:17]2[CH2:18][CH2:19][CH:20]([OH:21])[CH2:22][CH2:23]2)[cH:24][c:25]([C:26]#[C:27][C:28]([CH3:29])([CH3:30])[CH2:31][O:32][CH:33]2[CH2:34][CH2:35][O:36][CH2:37]2)[s:38]1\"}",
"molecule": {
"id": "dlvelxs8uc03lv4s4riuy64x",
"inchikey": "HIYUAHUAMNNCIT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sc(C#CC(C)(C)COC2CCOC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1"
},
"children": [
{
"id": "cmisc07y301j65iddbjx4ekc9",
"routeId": "cmisc07y201j45idd4qgi4pom",
"moleculeId": "u36ta8sr6ipgx2rw8nfbw972",
"parentId": "cmisc07y301j55iddsgrua6to",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140030223A1;0694;1478204\",\"rsmi\":\"COP(=O)(OC)[C:1](=[N+]=[N-])C(C)=O.O=[CH:2][C:3]([CH3:4])([CH3:5])[CH2:6][O:7][CH:8]1[CH2:9][CH2:10][O:11][CH2:12]1>CO.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][C:3]([CH3:4])([CH3:5])[CH2:6][O:7][CH:8]1[CH2:9][CH2:10][O:11][CH2:12]1\"}",
"molecule": {
"id": "u36ta8sr6ipgx2rw8nfbw972",
"inchikey": "CLDUNLOMNOZARS-UHFFFAOYSA-N",
"smiles": "C#CC(C)(C)COC1CCOC1"
},
"children": [
{
"id": "cmisc07y301j85idd0ojygekl",
"routeId": "cmisc07y201j45idd4qgi4pom",
"moleculeId": "hs8w7giqpnzebab3vrjgwxwl",
"parentId": "cmisc07y301j65iddbjx4ekc9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140030223A1;0693;1478203\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[CH2:6][O:7][CH:8]1[CH2:9][CH2:10][O:11][CH2:12]1>CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl.Cl.N>[CH3:1][C:2]([CH3:3])([CH:4]=[O:5])[CH2:6][O:7][CH:8]1[CH2:9][CH2:10][O:11][CH2:12]1\"}",
"molecule": {
"id": "hs8w7giqpnzebab3vrjgwxwl",
"inchikey": "YXNGUFOERRVRQA-UHFFFAOYSA-N",
"smiles": "CC(C)(C=O)COC1CCOC1"
},
"children": [
{
"id": "cmisc07y401jb5iddougwksqv",
"routeId": "cmisc07y201j45idd4qgi4pom",
"moleculeId": "deaime7zkjtpburkg4d67msv",
"parentId": "cmisc07y301j85idd0ojygekl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140030223A1;0692;1478202\",\"rsmi\":\"CO[C:4]([C:2]([CH3:1])([CH3:3])[CH2:6][O:7][CH:8]1[CH2:9][CH2:10][O:11][CH2:12]1)=[O:5]>CC(C)C[AlH]CC(C)C.Cl.ClCCl>[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[CH2:6][O:7][CH:8]1[CH2:9][CH2:10][O:11][CH2:12]1\"}",
"molecule": {
"id": "deaime7zkjtpburkg4d67msv",
"inchikey": "UZTWVXWKMDQGGN-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)COC1CCOC1"
},
"children": [
{
"id": "cmisc07y401jc5iddvu184ete",
"routeId": "cmisc07y201j45idd4qgi4pom",
"moleculeId": "pmkmfy3svqikd0wuhgogfyqu",
"parentId": "cmisc07y401jb5iddougwksqv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pmkmfy3svqikd0wuhgogfyqu",
"inchikey": "YOCBTLVVNWJIDW-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)COC1CCOC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07y401j95idddupvnj0e",
"routeId": "cmisc07y201j45idd4qgi4pom",
"moleculeId": "ep7zhfuawxzdt71jfci85kcw",
"parentId": "cmisc07y301j65iddbjx4ekc9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ep7zhfuawxzdt71jfci85kcw",
"inchikey": "SQHSJJGGWYIFCD-UHFFFAOYSA-N",
"smiles": "COP([O-])(OC)=C([N+]#N)C(C)=O"
},
"children": []
}
]
},
{
"id": "cmisc07y301j75iddhx90mks8",
"routeId": "cmisc07y201j45idd4qgi4pom",
"moleculeId": "fgoglns8rnyly5oduq3ufhqg",
"parentId": "cmisc07y301j55iddsgrua6to",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140030223A1;0702;1478206\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([N:7]([C:8](=[O:9])[CH:10]2[CH2:11][CH2:12][CH:13]([CH3:14])[CH2:15][CH2:16]2)[CH:17]2[CH2:18][CH2:19][C:20](=[O:21])[CH2:22][CH2:23]2)[cH:24][c:25]([I:26])[s:27]1>CC[SiH](CC)CC.CO.C[N+](=O)[O-].C[Si](C)(C)OC1CCOC1.O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([N:7]([C:8](=[O:9])[CH:10]2[CH2:11][CH2:12][CH:13]([CH3:14])[CH2:15][CH2:16]2)[CH:17]2[CH2:18][CH2:19][CH:20]([OH:21])[CH2:22][CH2:23]2)[cH:24][c:25]([I:26])[s:27]1\"}",
"molecule": {
"id": "fgoglns8rnyly5oduq3ufhqg",
"inchikey": "DMTBZKHSEPBSDO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sc(I)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1"
},
"children": [
{
"id": "cmisc07y401ja5iddlw3rbv7x",
"routeId": "cmisc07y201j45idd4qgi4pom",
"moleculeId": "fp460qoc1s7dqti596beqae6",
"parentId": "cmisc07y301j75iddhx90mks8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fp460qoc1s7dqti596beqae6",
"inchikey": "NNLLSSAQLXPBCS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sc(I)cc1N(C(=O)C1CCC(C)CC1)C1CCC(=O)CC1"
},
"children": []
}
]
}
]
}
}