Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CC(=O)c1cc(C)c(F)c([N+](=O)[O-])c1Cl
InChiKey
GGIRJYGNGPVRES-UHFFFAOYSA-N
Route Signature
2f18fe6944742d4ba0e5bb73534771268e66567dd70cbfa23b07717579cfb5fd
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d88027za8dd16tnk9sp",
"signature": "b6cdb666231686cc4ac70879d323f424014c348baff404c186cfbde3c5768fde",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0d88027wa8ddfb3hvjad",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00700",
"moleculeId": "mzcuzxdexpq1q5phh9j4s0oy",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mzcuzxdexpq1q5phh9j4s0oy",
"inchikey": "GGIRJYGNGPVRES-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1cc(C)c(F)c([N+](=O)[O-])c1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 5
},
"rootNode": {
"id": "cmisc0d880280a8ddjjaoq4fk",
"routeId": "cmisc0d88027za8dd16tnk9sp",
"moleculeId": "mzcuzxdexpq1q5phh9j4s0oy",
"parentId": null,
"reactionStepId": "ga1s59y6s4u8ct611oi7cam8",
"isLeaf": false,
"molecule": {
"id": "mzcuzxdexpq1q5phh9j4s0oy",
"inchikey": "GGIRJYGNGPVRES-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1cc(C)c(F)c([N+](=O)[O-])c1Cl"
},
"reactionStep": {
"id": "ga1s59y6s4u8ct611oi7cam8",
"reactionHash": "b19c71e8479a69c6d8250fb0357722ac8a1110a5caaf53382fc5929d282c5745",
"template": null,
"metadata": "{\"ID\":\"US06136823;;489372\",\"rsmi\":\"O=C(O)[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].O[C:7](=[O:8])[c:9]1[c:10]([Cl:11])[c:12]([N+:13](=[O:14])[O-:15])[c:16]([F:17])[c:18]([CH3:19])[cH:20]1>C1CCOC1.CCO.CN(C)C=O.ClC(Cl)(Cl)Cl.ClCCl.O=C(Cl)C(=O)Cl.[Mg]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[c:9]1[c:10]([Cl:11])[c:12]([N+:13](=[O:14])[O-:15])[c:16]([F:17])[c:18]([CH3:19])[cH:20]1\"}"
},
"children": [
{
"id": "cmisc0d890281a8ddonlfvc54",
"routeId": "cmisc0d88027za8dd16tnk9sp",
"moleculeId": "p8c1ry08lr451cjmvp1g34ou",
"parentId": "cmisc0d880280a8ddjjaoq4fk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "p8c1ry08lr451cjmvp1g34ou",
"inchikey": "HGINADPHJQTSKN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d890282a8dd64rvq06z",
"routeId": "cmisc0d88027za8dd16tnk9sp",
"moleculeId": "i1gqitwlp1muxqclvcj99ez3",
"parentId": "cmisc0d880280a8ddjjaoq4fk",
"reactionStepId": "x2d95s0vwa2jrvastr81bhxq",
"isLeaf": false,
"molecule": {
"id": "i1gqitwlp1muxqclvcj99ez3",
"inchikey": "USHXJAXMOKEHIU-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)c(Cl)c([N+](=O)[O-])c1F"
},
"reactionStep": {
"id": "x2d95s0vwa2jrvastr81bhxq",
"reactionHash": "844618181c6b8b9b3b5a57e0e43cbbf5512b8f28b6fc13b62084cf1a9db1d65b",
"template": null,
"metadata": "{\"ID\":\"US06136823;;489371\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[c:8]([Cl:9])[cH:10][c:14]1[F:15].O[N+:11](=[O:12])[O-:13]>O=S(=O)(O)O.[K+]>[CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[c:8]([Cl:9])[c:10]([N+:11](=[O:12])[O-:13])[c:14]1[F:15]\"}"
},
"children": [
{
"id": "cmisc0d890283a8dd4v3b3shb",
"routeId": "cmisc0d88027za8dd16tnk9sp",
"moleculeId": "wn9ljxqm9x0pepa45n2epyp0",
"parentId": "cmisc0d890282a8dd64rvq06z",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wn9ljxqm9x0pepa45n2epyp0",
"inchikey": "MAPVKGJYOAKBDD-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)c(Cl)cc1F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d890284a8dd8hdnyu6j",
"routeId": "cmisc0d88027za8dd16tnk9sp",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0d890282a8dd64rvq06z",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}