Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC1(c2ccc(-c3nc4ccn5c(CO)nnc5c4cc3-c3ccccc3)cc2)CC1
InChiKey
ALWBCHZAWUGUOV-UHFFFAOYSA-N
Route Content Hash
e745cb1924ea812419e6a45454261e27151d359e7826c2ad9dac4704a50d92fa
Route Signature
99a158b6e39ca8620cedfa7787713daab4d2ff4d46fbc797c218c4569175dbda
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"id": "cmisc047000p53odd7grs4xno",
"signature": "99a158b6e39ca8620cedfa7787713daab4d2ff4d46fbc797c218c4569175dbda",
"contentHash": "e745cb1924ea812419e6a45454261e27151d359e7826c2ad9dac4704a50d92fa",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc047000p43odda2vf9yvv",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00064",
"moleculeId": "uvsi9p4ztc6n8jz5sqyi7pxp",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "ALWBCHZAWUGUOV-UHFFFAOYSA-N",
"smiles": "NC1(c2ccc(-c3nc4ccn5c(CO)nnc5c4cc3-c3ccccc3)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100222321A1;0840;938407\",\"rsmi\":\"Br[Mg][CH2:31][CH3:30].[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]2[cH:26][cH:27]3)[cH:28][cH:29]1>C1CCOC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOCC.CCOCC.FB(F)F.[Ti+4]>[NH2:1][C:2]1([c:3]2[cH:4][cH:5][c:6](-[c:7]3[n:8][c:9]4[c:10]([cH:11][c:12]3-[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[c:19]3[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]3[cH:26][cH:27]4)[cH:28][cH:29]2)[CH2:30][CH2:31]1\"}",
"molecule": {
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"smiles": "NC1(c2ccc(-c3nc4ccn5c(CO)nnc5c4cc3-c3ccccc3)cc2)CC1"
},
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{
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"smiles": "C[CH2][Mg][Br]"
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"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20100222321A1;0836;938405\",\"rsmi\":\"C1C[O:1][CH:2]([c:3]2[cH:4][cH:5][c:6](-[c:7]3[n:8][c:9]4[c:10]([cH:11][c:12]3-[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[c:19]3[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]3[cH:26][cH:27]4)[cH:28][cH:29]2)O1>C1CCOC1.CCOC(C)=O.Cl>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]2[cH:26][cH:27]3)[cH:28][cH:29]1\"}",
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"metadata": "{\"ID\":\"US20100222321A1;0835;938404\",\"rsmi\":\"O=[C:3](O)[CH2:2][OH:1].[NH2:4][NH:5][c:6]1[c:7]2[c:8]([cH:9][cH:10][n:11]1)[n:12][c:13](-[c:14]1[cH:15][cH:16][c:17]([CH:18]3[O:19][CH2:20][CH2:21][O:22]3)[cH:23][cH:24]1)[c:25](-[c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1)[cH:32]2>CC(=O)O.CCOC(C)=O.CN(C)C=O.ClCCCl.On1nnc2ccccc21>[OH:1][CH2:2][c:3]1[n:4][n:5][c:6]2[c:7]3[c:8]([cH:9][cH:10][n:11]12)[n:12][c:13](-[c:14]1[cH:15][cH:16][c:17]([CH:18]2[O:19][CH2:20][CH2:21][O:22]2)[cH:23][cH:24]1)[c:25](-[c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1)[cH:32]3\"}",
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"metadata": "{\"ID\":\"US20100222321A1;0769;938362\",\"rsmi\":\"Cl[c:3]1[c:4]2[cH:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[c:13](-[c:14]3[cH:15][cH:16][c:17]([CH:18]4[O:19][CH2:20][CH2:21][O:22]4)[cH:23][cH:24]3)[n:25][c:26]2[cH:27][cH:28][n:29]1.[NH2:1][NH2:2]>C1COCCO1>[NH2:1][NH:2][c:3]1[c:4]2[cH:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[c:13](-[c:14]3[cH:15][cH:16][c:17]([CH:18]4[O:19][CH2:20][CH2:21][O:22]4)[cH:23][cH:24]3)[n:25][c:26]2[cH:27][cH:28][n:29]1\"}",
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"metadata": "{\"ID\":\"US20100222321A1;0768;938361\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:24][c:25]1[c:3]([CH:4]=O)[c:2]([Cl:1])[n:28][cH:27][cH:26]1.O=[C:12]([CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:13]1[cH:14][cH:15][c:16]([CH:17]2[O:18][CH2:19][CH2:20][O:21]2)[cH:22][cH:23]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[Cl:1][c:2]1[c:3]2[cH:4][c:5](-[c:6]3[cH:7][cH:8][cH:9][cH:10][cH:11]3)[c:12](-[c:13]3[cH:14][cH:15][c:16]([CH:17]4[O:18][CH2:19][CH2:20][O:21]4)[cH:22][cH:23]3)[n:24][c:25]2[cH:26][cH:27][n:28]1\"}",
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"metadata": "{\"ID\":\"US20100222321A1;0765;938358\",\"rsmi\":\"CN(C)[CH:11]=[O:12].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:13]([Cl:14])[n:15][cH:16][cH:17]1>C1CCOC1.CCCCC.[Li]C(C)(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([CH:11]=[O:12])[c:13]([Cl:14])[n:15][cH:16][cH:17]1\"}",
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