Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CCCOc1cccc(CCCCCCOc2cc(Br)cc(S(C)(=O)=O)c2)c1CCC(=O)OCC
InChiKey
FVPKZHQHLKSYFH-UHFFFAOYSA-N
Route Content Hash
ad521429e9140341aa1e5ebfd3b2c5e4821eddeec4fd442aa4fdd7b27a4ea887
Route Signature
c88b7d6d4c3439c8cf2af7c07a21cc1b3d97689996ac4bd18edebe10262fb351
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07rr00v65iddiv4bpnwz",
"signature": "c88b7d6d4c3439c8cf2af7c07a21cc1b3d97689996ac4bd18edebe10262fb351",
"contentHash": "ad521429e9140341aa1e5ebfd3b2c5e4821eddeec4fd442aa4fdd7b27a4ea887",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07rr00v55iddxc7crr7q",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09483",
"moleculeId": "yu0iek8wogcpjf4ks8f0pwqw",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yu0iek8wogcpjf4ks8f0pwqw",
"inchikey": "FVPKZHQHLKSYFH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCOc1cccc(CCCCCCOc2cc(Br)cc(S(C)(=O)=O)c2)c1CCC(=O)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07rs00v75idd3g4hew7m",
"routeId": "cmisc07rr00v65iddiv4bpnwz",
"moleculeId": "yu0iek8wogcpjf4ks8f0pwqw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090227603A1;0332;761224\",\"rsmi\":\"Br[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21][CH2:20][c:19]1[c:11]([CH2:12][CH2:13][C:14](=[O:15])[O:16][CH2:17][CH3:18])[c:10]([O:9][CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:40][cH:39][cH:38]1.[OH:26][c:27]1[cH:28][c:29]([Br:30])[cH:31][c:32]([S:33]([CH3:34])(=[O:35])=[O:36])[cH:37]1>CC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][O:9][c:10]1[c:11]([CH2:12][CH2:13][C:14](=[O:15])[O:16][CH2:17][CH3:18])[c:19]([CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][O:26][c:27]2[cH:28][c:29]([Br:30])[cH:31][c:32]([S:33]([CH3:34])(=[O:35])=[O:36])[cH:37]2)[cH:38][cH:39][cH:40]1\"}",
"molecule": {
"id": "yu0iek8wogcpjf4ks8f0pwqw",
"inchikey": "FVPKZHQHLKSYFH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCOc1cccc(CCCCCCOc2cc(Br)cc(S(C)(=O)=O)c2)c1CCC(=O)OCC"
},
"children": [
{
"id": "cmisc07rs00v85iddw6peibqn",
"routeId": "cmisc07rr00v65iddiv4bpnwz",
"moleculeId": "q39foowxt0zrynxsphjcyb09",
"parentId": "cmisc07rs00v75idd3g4hew7m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090227603A1;0113;761191\",\"rsmi\":\"BrC(Br)(Br)[Br:26].O[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21][CH2:20][c:19]1[c:11]([CH2:12][CH2:13][C:14](=[O:15])[O:16][CH2:17][CH3:18])[c:10]([O:9][CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:29][cH:28][cH:27]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][O:9][c:10]1[c:11]([CH2:12][CH2:13][C:14](=[O:15])[O:16][CH2:17][CH3:18])[c:19]([CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][Br:26])[cH:27][cH:28][cH:29]1\"}",
"molecule": {
"id": "q39foowxt0zrynxsphjcyb09",
"inchikey": "IKVGLKUYBHVKJS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCOc1cccc(CCCCCCBr)c1CCC(=O)OCC"
},
"children": [
{
"id": "cmisc07rs00va5iddrwgpx0a1",
"routeId": "cmisc07rr00v65iddiv4bpnwz",
"moleculeId": "gqpjuc094lyi4ogtblhkjyxy",
"parentId": "cmisc07rs00v85iddw6peibqn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gqpjuc094lyi4ogtblhkjyxy",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"children": []
},
{
"id": "cmisc07rs00vb5iddcwm8eth6",
"routeId": "cmisc07rr00v65iddiv4bpnwz",
"moleculeId": "k18d7pv3ev0ex7op38ywtjtm",
"parentId": "cmisc07rs00v85iddw6peibqn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090227603A1;0111;761190\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:26][CH2:25][CH2:24][CH2:23][CH2:22][CH2:21][CH2:20][c:19]1[c:11]([CH2:12][CH2:13][C:14](=[O:15])[O:16][CH2:17][CH3:18])[c:10]([O:9][CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:29][cH:28][cH:27]1>C1CCOC1.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][O:9][c:10]1[c:11]([CH2:12][CH2:13][C:14](=[O:15])[O:16][CH2:17][CH3:18])[c:19]([CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][OH:26])[cH:27][cH:28][cH:29]1\"}",
"molecule": {
"id": "k18d7pv3ev0ex7op38ywtjtm",
"inchikey": "KUHZAZDCRDDLHA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCOc1cccc(CCCCCCO)c1CCC(=O)OCC"
},
"children": [
{
"id": "cmisc07rs00vd5iddt7ujkgkv",
"routeId": "cmisc07rr00v65iddiv4bpnwz",
"moleculeId": "j95zoceft0yilhi3qom4xteh",
"parentId": "cmisc07rs00vb5iddcwm8eth6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j95zoceft0yilhi3qom4xteh",
"inchikey": "ZWYOQLIZZINPTI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCOc1cccc(CCCCCCO[Si](C)(C)C(C)(C)C)c1CCC(=O)OCC"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07rs00v95iddx0jvtzqm",
"routeId": "cmisc07rr00v65iddiv4bpnwz",
"moleculeId": "neil1c04nlm0tk3hyndhbp7f",
"parentId": "cmisc07rs00v75idd3g4hew7m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090227603A1;0329;761223\",\"rsmi\":\"COc1ccc(C[O:8][c:7]2[cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:12][c:10]([Br:11])[cH:9]2)cc1>CC(=O)O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:9][c:10]([Br:11])[cH:12]1\"}",
"molecule": {
"id": "neil1c04nlm0tk3hyndhbp7f",
"inchikey": "HARUPCNPEZCBBM-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1cc(O)cc(Br)c1"
},
"children": [
{
"id": "cmisc07rs00vc5iddospz93ju",
"routeId": "cmisc07rr00v65iddiv4bpnwz",
"moleculeId": "ltbc1fr1irygopz1fog2u1jc",
"parentId": "cmisc07rs00v95iddx0jvtzqm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ltbc1fr1irygopz1fog2u1jc",
"inchikey": "ZOJRCSGMEOZJBP-UHFFFAOYSA-N",
"smiles": "COc1ccc(COc2cc(Br)cc(S(C)(=O)=O)c2)cc1"
},
"children": []
}
]
}
]
}
}