Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(Cc1ccc(N)cc1)C(=O)OC(C)(C)C
InChiKey
ZXZZEBPOSRKQAU-UHFFFAOYSA-N
Route Signature
a3393e07fb8b85c6fd6718c2644d49e89313c974d982c6766cab3b65c6f0628e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzwv00yf19dde3rw1o1h",
"signature": "a3393e07fb8b85c6fd6718c2644d49e89313c974d982c6766cab3b65c6f0628e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cuv00maa8dd0ae4lbwp",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04262",
"moleculeId": "vsnurh0d20up9iq4kc1mn6l2",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vsnurh0d20up9iq4kc1mn6l2",
"inchikey": "ZXZZEBPOSRKQAU-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccc(N)cc1)C(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzwv00yg19ddeetqj55u",
"routeId": "cmisbzzwv00yf19dde3rw1o1h",
"moleculeId": "vsnurh0d20up9iq4kc1mn6l2",
"parentId": null,
"reactionStepId": "xnio3gh99rh1k5i1fw5onqkr",
"isLeaf": false,
"molecule": {
"id": "vsnurh0d20up9iq4kc1mn6l2",
"inchikey": "ZXZZEBPOSRKQAU-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccc(N)cc1)C(=O)OC(C)(C)C"
},
"reactionStep": {
"id": "xnio3gh99rh1k5i1fw5onqkr",
"reactionHash": "b8a57445a263017a4b858b29eddb0a3e711d4c7f4be9f1d724e29b7c559d084a",
"template": null,
"metadata": "{\"ID\":\"US20090318546A1;0128;812187\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[cH:6][cH:5][c:4]([CH2:3][N:2]([CH3:1])[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:10][cH:9]1>CCO.[H][H].[Pd]>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][c:7]([NH2:8])[cH:9][cH:10]1)[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17]\"}"
},
"children": [
{
"id": "cmisbzzwv00yh19ddfj0t0em5",
"routeId": "cmisbzzwv00yf19dde3rw1o1h",
"moleculeId": "pupmqsfdap7uh7mfrjr7mcq6",
"parentId": "cmisbzzwv00yg19ddeetqj55u",
"reactionStepId": "mlom8j1tekara0jwr68zxius",
"isLeaf": false,
"molecule": {
"id": "pupmqsfdap7uh7mfrjr7mcq6",
"inchikey": "QKSNGDCSRYEOCH-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C"
},
"reactionStep": {
"id": "mlom8j1tekara0jwr68zxius",
"reactionHash": "6a43db4381177099b5d5de3708beef2baf309c4aa59f686493b08daff60df94e",
"template": null,
"metadata": "{\"ID\":\"US20090318546A1;0127;812186\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19].[CH3:1][NH:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1)[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"}"
},
"children": [
{
"id": "cmisbzzwv00yi19ddtnmvmuwy",
"routeId": "cmisbzzwv00yf19dde3rw1o1h",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzzwv00yh19ddfj0t0em5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzwv00yj19dd5uxq28a0",
"routeId": "cmisbzzwv00yf19dde3rw1o1h",
"moleculeId": "s0kgnj6xvdtll6do23nkwtju",
"parentId": "cmisbzzwv00yh19ddfj0t0em5",
"reactionStepId": "r9p40dtaaz1aopriv7z7yhyp",
"isLeaf": false,
"molecule": {
"id": "s0kgnj6xvdtll6do23nkwtju",
"inchikey": "JLKRJHPQNYVSGM-UHFFFAOYSA-N",
"smiles": "CNCc1ccc([N+](=O)[O-])cc1"
},
"reactionStep": {
"id": "r9p40dtaaz1aopriv7z7yhyp",
"reactionHash": "a856c0b713ea4f9f9f7179dc776408481c1e835fa396f7b81b139bfcaa0f705c",
"template": null,
"metadata": "{\"ID\":\"US20090318546A1;0126;812185\",\"rsmi\":\"Br[CH2:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1.[CH3:1][NH2:2]>C1CCOC1.CCN(CC)CC>[CH3:1][NH:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1\"}"
},
"children": [
{
"id": "cmisbzzwv00yk19dde1a0hku4",
"routeId": "cmisbzzwv00yf19dde3rw1o1h",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisbzzwv00yj19dd5uxq28a0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzww00yl19ddttytt620",
"routeId": "cmisbzzwv00yf19dde3rw1o1h",
"moleculeId": "dpslwpwwb3qfyo46rva2egwh",
"parentId": "cmisbzzwv00yj19dd5uxq28a0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dpslwpwwb3qfyo46rva2egwh",
"inchikey": "VOLRSQPSJGXRNJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(CBr)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}