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 Content Hash
4e88815ec777557b71816a06facad0e3c0c8ed6147c4ab053ce2250a7f46cd50
Route Signature
862ce8090501c268afde9d28fed8e2c14872039268cdada7083dd2c483391c97
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b0d049s7qddwvd2cii2",
"signature": "862ce8090501c268afde9d28fed8e2c14872039268cdada7083dd2c483391c97",
"contentHash": "4e88815ec777557b71816a06facad0e3c0c8ed6147c4ab053ce2250a7f46cd50",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b0d049r7qddfafk95fx",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01594",
"moleculeId": "x9fypcpornug4mahwoh1q31c",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x9fypcpornug4mahwoh1q31c",
"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": "cmisc0b0e049t7qddc8puzd2s",
"routeId": "cmisc0b0d049s7qddwvd2cii2",
"moleculeId": "x9fypcpornug4mahwoh1q31c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"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"
},
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{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120122905A1;0243;1215983\",\"rsmi\":\"Cl[c:12]1[n:13][cH:14][n:15][c:16]([O:17][c:18]2[cH:19][cH:20][c:21]([CH:22]3[CH2:23][O:24][C:25]([CH3:26])([CH3:27])[O:28][CH2:29]3)[cH:30][cH:31]2)[c:32]1[N+:33](=[O:34])[O-:35].[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([CH:8]2[CH2:9][CH2:10][NH:11][CH2:36][CH2:37]2)[n:38]1>Cl.ClCCl>[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[n:13][cH:14][n:15][c:16]([O:17][c:18]4[cH:19][cH:20][c:21]([CH:22]5[CH2:23][O:24][C:25]([CH3:26])([CH3:27])[O:28][CH2:29]5)[cH:30][cH:31]4)[c:32]3[N+:33](=[O:34])[O-:35])[CH2:36][CH2:37]2)[n:38]1\"}",
"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"
},
"children": [
{
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US20120122905A1;0242;1215982\",\"rsmi\":\"Cl[c:12]1[c:13]([N+:14](=[O:15])[O-:16])[c:17]([Cl:18])[n:19][cH:20][n:21]1.[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([OH:11])[cH:22][cH:23]2)[CH2:24][O:25]1>CC(=O)N(C)C>[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([O:11][c:12]3[c:13]([N+:14](=[O:15])[O-:16])[c:17]([Cl:18])[n:19][cH:20][n:21]3)[cH:22][cH:23]2)[CH2:24][O:25]1\"}",
"molecule": {
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"inchikey": "CFMGROWXNRPQRE-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(c2ccc(Oc3ncnc(Cl)c3[N+](=O)[O-])cc2)CO1"
},
"children": [
{
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"moleculeId": "pefabvcgnzcjwq309mhu3lal",
"parentId": "cmisc0b0e049w7qddr50tw58z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120122905A1;0240;1215981\",\"rsmi\":\"c1ccc(C[O:11][c:10]2[cH:9][cH:8][c:7]([CH:6]3[CH2:5][O:4][C:2]([CH3:1])([CH3:3])[O:15][CH2:14]3)[cH:13][cH:12]2)cc1>CO.O=CO.N.[Pd]>[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]2)[CH2:14][O:15]1\"}",
"molecule": {
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"smiles": "CC1(C)OCC(c2ccc(O)cc2)CO1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120122905A1;0238;1215980\",\"rsmi\":\"O[CH2:5][CH:6]([c:7]1[cH:8][cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1)[CH2:21][OH:22].[CH3:1][C:2]([CH3:3])=[O:4]>Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1>[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[CH2:21][O:22]1\"}",
"molecule": {
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"inchikey": "NZDGSRQWZPOBSC-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(c2ccc(OCc3ccccc3)cc2)CO1"
},
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{
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"molecule": {
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"smiles": "CC(C)=O"
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{
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"metadata": "{\"ID\":\"US20120122905A1;0236;1215979\",\"rsmi\":\"CCO[C:2](=[O:1])[CH:3]([C:4](OCC)=[O:5])[c:6]1[cH:7][cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>CCO.Cl.B.[Na+]>[OH:1][CH2:2][CH:3]([CH2:4][OH:5])[c:6]1[cH:7][cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20120122905A1;0234;1215978\",\"rsmi\":\"CCO[C:7](=[O:8])[O:9][CH2:10][CH3:11].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:12]1[cH:13][cH:14][c:15]([O:16][CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[cH:24][cH:25]1>C1CCOC1.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([C:7](=[O:8])[O:9][CH2:10][CH3:11])[c:12]1[cH:13][cH:14][c:15]([O:16][CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[cH:24][cH:25]1\"}",
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{
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{
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]
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]
}
]
}
}