Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1noc(C2CCN(c3ncnc(Oc4ccc(C(CO)CO)cc4)c3[N+](=O)[O-])CC2)n1
InChiKey
NUSXYZGZCRDEIA-UHFFFAOYSA-N
Route Signature
69d2cb8cc55bdb573e48a467e85d6c20a5240c669de3504502305969d075a98c
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_14cbacef439eea54f826d494",
"signature": "69d2cb8cc55bdb573e48a467e85d6c20a5240c669de3504502305969d075a98c",
"contentHash": "7512e0d341cd96be60f4e0da2ef9231e6f537970121fa3613dc3c4db675a9b34",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_17c2453fafba68cdcdd5b1f3",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01594",
"moleculeId": "sa_3891c09c351e7d2584a44981",
"smiles": "CC(C)c1noc(C2CCN(c3ncnc(Oc4ccc(C(CO)CO)cc4)c3[N+](=O)[O-])CC2)n1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3891c09c351e7d2584a44981",
"inchikey": "NUSXYZGZCRDEIA-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(C2CCN(c3ncnc(Oc4ccc(C(CO)CO)cc4)c3[N+](=O)[O-])CC2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14443",
"routeId": "sa_14cbacef439eea54f826d494",
"moleculeId": "sa_3891c09c351e7d2584a44981",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "NUSXYZGZCRDEIA-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(C2CCN(c3ncnc(Oc4ccc(C(CO)CO)cc4)c3[N+](=O)[O-])CC2)n1"
},
"smiles": "CC(C)c1noc(C2CCN(c3ncnc(Oc4ccc(C(CO)CO)cc4)c3[N+](=O)[O-])CC2)n1",
"reactionStepId": "sa_6821fe758e2b800906407972",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120122905A1;0244;1215984\",\"rsmi\":\"CC1(C)[O:25][CH2:24][CH:23]([c:22]2[cH:21][cH:20][c:19]([O:18][c:17]3[c:13]([N+:14](=[O:15])[O-:16])[c:12]([N:11]4[CH2:10][CH2:9][CH:8]([c:7]5[o:6][n:5][c:4]([CH:2]([CH3:1])[CH3:3])[n:35]5)[CH2:34][CH2:33]4)[n:32][cH:31][n:30]3)[cH:29][cH:28]2)[CH2:26][O:27]1>CC(C)=O.Cl>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([CH:8]2[CH2:9][CH2:10][N:11]([c:12]3[c:13]([N+:14](=[O:15])[O-:16])[c:17]([O:18][c:19]4[cH:20][cH:21][c:22]([CH:23]([CH2:24][OH:25])[CH2:26][OH:27])[cH:28][cH:29]4)[n:30][cH:31][n:32]3)[CH2:33][CH2:34]2)[n:35]1\"},\"mapped_reaction_smiles\":\"CC1(C)[O:25][CH2:24][CH:23]([c:22]2[cH:21][cH:20][c:19]([O:18][c:17]3[c:13]([N+:14](=[O:15])[O-:16])[c:12]([N:11]4[CH2:10][CH2:9][CH:8]([c:7]5[o:6][n:5][c:4]([CH:2]([CH3:1])[CH3:3])[n:35]5)[CH2:34][CH2:33]4)[n:32][cH:31][n:30]3)[cH:29][cH:28]2)[CH2:26][O:27]1>CC(C)=O.Cl>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([CH:8]2[CH2:9][CH2:10][N:11]([c:12]3[c:13]([N+:14](=[O:15])[O-:16])[c:17]([O:18][c:19]4[cH:20][cH:21][c:22]([CH:23]([CH2:24][OH:25])[CH2:26][OH:27])[cH:28][cH:29]4)[n:30][cH:31][n:32]3)[CH2:33][CH2:34]2)[n:35]1\"}",
"reactionStep": {
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"reactionHash": "20890dbdee6b6cbdabc88d48074b74413e3bf375221e5b2a3a2f937e851281e0"
},
"children": [
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"moleculeId": "sa_e9cc8ed5e21480c1391fbe56",
"parentId": "14443",
"isLeaf": false,
"molecule": {
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"inchikey": "AAYIBAXUBZQWBB-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(C2CCN(c3ncnc(Oc4ccc(C5COC(C)(C)OC5)cc4)c3[N+](=O)[O-])CC2)n1"
},
"smiles": "CC(C)c1noc(C2CCN(c3ncnc(Oc4ccc(C5COC(C)(C)OC5)cc4)c3[N+](=O)[O-])CC2)n1",
"reactionStepId": "sa_128aa3557c28818e2b538ca5",
"template": null,
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"reactionHash": "5438ea8edf0814c6d244c58e02d0cef93285b6a43a6ccac1adf5087dd63a322a"
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"molecule": {
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"smiles": "CC1(C)OCC(c2ccc(Oc3ncnc(Cl)c3[N+](=O)[O-])cc2)CO1"
},
"smiles": "CC1(C)OCC(c2ccc(Oc3ncnc(Cl)c3[N+](=O)[O-])cc2)CO1",
"reactionStepId": "sa_ae2c3fcdca3ac2b366287ec8",
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"inchikey": "HCTISZQLTGAYOX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(Cl)ncnc1Cl"
},
"smiles": "O=[N+]([O-])c1c(Cl)ncnc1Cl",
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{
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},
"smiles": "CC1(C)OCC(c2ccc(O)cc2)CO1",
"reactionStepId": "sa_590fb62c072a6271110507c7",
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{
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{
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