Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1CCc1ccccc1C1(C(N)=O)CC1
InChiKey
HSBIEJWYEOZFNZ-UHFFFAOYSA-N
Route Content Hash
19e2fc8a6c760025093afe57f173db2ddab21c3b80ec2bc8f5ad3018e32a21bf
Route Signature
f270b3c7e9d51f3c0046a2a50983d2e38bb6b2dd0da672223684a108efbf7747
Synthesis route with 9 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc04a7011f3oddrye8p1xy",
"signature": "f270b3c7e9d51f3c0046a2a50983d2e38bb6b2dd0da672223684a108efbf7747",
"contentHash": "19e2fc8a6c760025093afe57f173db2ddab21c3b80ec2bc8f5ad3018e32a21bf",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc04a7011e3odd6t387ctc",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00013",
"moleculeId": "s7hzhj6v7azmr650bhyaq57a",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s7hzhj6v7azmr650bhyaq57a",
"inchikey": "HSBIEJWYEOZFNZ-UHFFFAOYSA-N",
"smiles": "Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1CCc1ccccc1C1(C(N)=O)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc04a7011f3oddrye8p1xy",
"moleculeId": "s7hzhj6v7azmr650bhyaq57a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09238644B2;0924;1718067\",\"rsmi\":\"O=[CH2:14].[CH3:1][c:2]1[cH:3][n:4][c:5]([NH:6][c:7]2[cH:8][n:9]([CH:10]3[CH2:11][CH2:12][NH:13][CH2:15][CH2:16]3)[n:17][cH:18]2)[n:19][c:20]1[CH2:21][CH2:22][c:23]1[c:24]([C:25]2([C:26]([NH2:27])=[O:28])[CH2:29][CH2:30]2)[cH:31][cH:32][cH:33][cH:34]1>CC(=O)OB(OC(C)=O)OC(C)=O.CO.[Na+]>[CH3:1][c:2]1[cH:3][n:4][c:5]([NH:6][c:7]2[cH:8][n:9]([CH:10]3[CH2:11][CH2:12][N:13]([CH3:14])[CH2:15][CH2:16]3)[n:17][cH:18]2)[n:19][c:20]1[CH2:21][CH2:22][c:23]1[c:24]([C:25]2([C:26]([NH2:27])=[O:28])[CH2:29][CH2:30]2)[cH:31][cH:32][cH:33][cH:34]1\"}",
"molecule": {
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"inchikey": "HSBIEJWYEOZFNZ-UHFFFAOYSA-N",
"smiles": "Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1CCc1ccccc1C1(C(N)=O)CC1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
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{
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"metadata": "{\"ID\":\"US09238644B2;0923;1718066\",\"rsmi\":\"CC(C)(C)OC(=O)[N:13]1[CH2:12][CH2:11][CH:10]([n:9]2[cH:8][c:7]([NH:6][c:5]3[n:4][cH:3][c:2]([CH3:1])[c:19]([CH2:20][CH2:21][c:22]4[c:23]([C:24]5([C:25]([NH2:26])=[O:27])[CH2:28][CH2:29]5)[cH:30][cH:31][cH:32][cH:33]4)[n:18]3)[cH:17][n:16]2)[CH2:15][CH2:14]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[cH:3][n:4][c:5]([NH:6][c:7]2[cH:8][n:9]([CH:10]3[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]3)[n:16][cH:17]2)[n:18][c:19]1[CH2:20][CH2:21][c:22]1[c:23]([C:24]2([C:25]([NH2:26])=[O:27])[CH2:28][CH2:29]2)[cH:30][cH:31][cH:32][cH:33]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US09238644B2;0922;1718065\",\"rsmi\":\"Cl[c:5]1[n:4][cH:3][c:2]([CH3:1])[c:26]([CH2:27][CH2:28][c:29]2[c:30]([C:31]3([C:32]([NH2:33])=[O:34])[CH2:35][CH2:36]3)[cH:37][cH:38][cH:39][cH:40]2)[n:25]1.[NH2:6][c:7]1[cH:8][n:9]([CH:10]2[CH2:11][CH2:12][N:13]([C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]2)[n:23][cH:24]1>C1COCCO1.CC(=O)O.CC(=O)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O=C(O)O.[Cs+].[Cs+].[Pd+2]>[CH3:1][c:2]1[cH:3][n:4][c:5]([NH:6][c:7]2[cH:8][n:9]([CH:10]3[CH2:11][CH2:12][N:13]([C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]3)[n:23][cH:24]2)[n:25][c:26]1[CH2:27][CH2:28][c:29]1[c:30]([C:31]2([C:32]([NH2:33])=[O:34])[CH2:35][CH2:36]2)[cH:37][cH:38][cH:39][cH:40]1\"}",
"molecule": {
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},
"children": [
{
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"isLeaf": true,
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"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US09238644B2;0915;1718062\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][n:4][c:5]([Cl:6])[n:7][c:8]1[C:9]#[C:10][c:11]1[c:12]([C:13]2([C:14]([NH2:15])=[O:16])[CH2:17][CH2:18]2)[cH:19][cH:20][cH:21][cH:22]1>CN(C)C=O.CO.O=[Pt]=O>[CH3:1][c:2]1[cH:3][n:4][c:5]([Cl:6])[n:7][c:8]1[CH2:9][CH2:10][c:11]1[c:12]([C:13]2([C:14]([NH2:15])=[O:16])[CH2:17][CH2:18]2)[cH:19][cH:20][cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "XDAWMPRIVFBFRB-UHFFFAOYSA-N",
"smiles": "Cc1cnc(Cl)nc1CCc1ccccc1C1(C(N)=O)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US09238644B2;0914;1718061\",\"rsmi\":\"Cl[c:8]1[c:2]([CH3:1])[cH:3][n:4][c:5]([Cl:6])[n:7]1.[CH:9]#[C:10][c:11]1[c:12]([C:13]2([C:14]([NH2:15])=[O:16])[CH2:17][CH2:18]2)[cH:19][cH:20][cH:21][cH:22]1>C1COCCO1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][c:2]1[cH:3][n:4][c:5]([Cl:6])[n:7][c:8]1[C:9]#[C:10][c:11]1[c:12]([C:13]2([C:14]([NH2:15])=[O:16])[CH2:17][CH2:18]2)[cH:19][cH:20][cH:21][cH:22]1\"}",
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"metadata": "{\"ID\":\"US09238644B2;0768;1717980\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[c:4]([C:5]2([C:6]([NH2:7])=[O:8])[CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1>C1CCOC1.CC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.ClCCl.O.F>[CH:1]#[C:2][c:3]1[c:4]([C:5]2([C:6]([NH2:7])=[O:8])[CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1\"}",
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"metadata": "{\"ID\":\"US09238644B2;0767;1717979\",\"rsmi\":\"I[c:7]1[c:8]([C:9]2([C:10]([NH2:11])=[O:12])[CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CN(C)C=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[Cu]I>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[c:8]([C:9]2([C:10]([NH2:11])=[O:12])[CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1\"}",
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{
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}