Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)/C=C\c1cccc2c1N(C(=O)OC(C)(C)C)CCC2
InChiKey
UVPWGNKAZNIZKT-KHPPLWFESA-N
Route Content Hash
a76cf925d42789b5fa478bdd65ef474742d36a43df4521c2f7703c63f1fb53ea
Route Signature
4a8083281e0e1019edcd16d56c13d441fb9a0bc7165318d6e45e0819038d8470
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc000301ae19ddkemuumfg",
"signature": "4a8083281e0e1019edcd16d56c13d441fb9a0bc7165318d6e45e0819038d8470",
"contentHash": "a76cf925d42789b5fa478bdd65ef474742d36a43df4521c2f7703c63f1fb53ea",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cwk00sva8ddvyp46gvt",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07260",
"moleculeId": "dhljwgqw4swai332rccrh38d",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dhljwgqw4swai332rccrh38d",
"inchikey": "UVPWGNKAZNIZKT-KHPPLWFESA-N",
"smiles": "COC(=O)/C=C\\c1cccc2c1N(C(=O)OC(C)(C)C)CCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc000301af19dd43uiixea",
"routeId": "cmisc000301ae19ddkemuumfg",
"moleculeId": "dhljwgqw4swai332rccrh38d",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040092502A1;1882;154104\",\"rsmi\":\"O=P(OCC(F)(F)F)(OCC(F)(F)F)[CH2:5][C:3]([O:2][CH3:1])=[O:4].O=[CH:6][c:7]1[c:8]2[c:9]([cH:10][cH:11][cH:12]1)[CH2:13][CH2:14][CH2:15][N:16]2[C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23]>C1CCOC1.C1COCCOCCOCCOCCOCCO1.C[Si](C)(C)N[Si](C)(C)C.Cc1ccccc1.[K+]>[CH3:1][O:2][C:3](=[O:4])/[CH:5]=[CH:6]\\\\[c:7]1[c:8]2[c:9]([cH:10][cH:11][cH:12]1)[CH2:13][CH2:14][CH2:15][N:16]2[C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23]\"}",
"molecule": {
"id": "dhljwgqw4swai332rccrh38d",
"inchikey": "UVPWGNKAZNIZKT-KHPPLWFESA-N",
"smiles": "COC(=O)/C=C\\c1cccc2c1N(C(=O)OC(C)(C)C)CCC2"
},
"children": [
{
"id": "cmisc000301ag19ddl5wi7yip",
"routeId": "cmisc000301ae19ddkemuumfg",
"moleculeId": "b1l4zn14h3k5w4xxxmdct52j",
"parentId": "cmisc000301af19dd43uiixea",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040092502A1;1861;154095\",\"rsmi\":\"CN(C)[CH:17]=[O:18].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:19]21>C1CCCCC1.CCOCC.CN(C)CCN(C)C.[Li]C(C)CC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][c:16]([CH:17]=[O:18])[c:19]21\"}",
"molecule": {
"id": "b1l4zn14h3k5w4xxxmdct52j",
"inchikey": "BGFUVUJVZGQYNH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCc2cccc(C=O)c21"
},
"children": [
{
"id": "cmisc000401ai19ddoc02l94j",
"routeId": "cmisc000301ae19ddkemuumfg",
"moleculeId": "eyh98xsdnlz05sr4j4rzqkb4",
"parentId": "cmisc000301ag19ddl5wi7yip",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040092502A1;1860;154094\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]21>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]21\"}",
"molecule": {
"id": "eyh98xsdnlz05sr4j4rzqkb4",
"inchikey": "GVSRWAIRQCMAHG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCc2ccccc21"
},
"children": [
{
"id": "cmisc000401ak19ddx6p9st5k",
"routeId": "cmisc000301ae19ddkemuumfg",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc000401ai19ddoc02l94j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc000401al19ddx8h39lv0",
"routeId": "cmisc000301ae19ddkemuumfg",
"moleculeId": "et1tfejlognp2a4rea00m8m7",
"parentId": "cmisc000401ai19ddoc02l94j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "et1tfejlognp2a4rea00m8m7",
"inchikey": "LBUJPTNKIBCYBY-UHFFFAOYSA-N",
"smiles": "c1ccc2c(c1)CCCN2"
},
"children": []
}
]
},
{
"id": "cmisc000401aj19ddk4skoi6a",
"routeId": "cmisc000301ae19ddkemuumfg",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc000301ag19ddl5wi7yip",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
}
]
},
{
"id": "cmisc000401ah19ddtytycvb5",
"routeId": "cmisc000301ae19ddkemuumfg",
"moleculeId": "ejotvv5d1qagph4e50bbo7bp",
"parentId": "cmisc000301af19dd43uiixea",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ejotvv5d1qagph4e50bbo7bp",
"inchikey": "PVSJXEDBEXYLML-UHFFFAOYSA-N",
"smiles": "COC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F"
},
"children": []
}
]
}
}