Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)c1cc2c(cc1C#N)NC(=O)CC(c1cccc(-c3cc(C)no3)c1)=N2
InChiKey
VYNUPTPNOCSSBJ-UHFFFAOYSA-N
Route Content Hash
c7856080c7edb9a72535185789f7d733820aead0a95eb9584d5d64aeb000d8a1
Route Signature
f021c4ea678e72ab0b944cdc6f3795f23a0d64efb8ae8dadf195e3b2a34e5211
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc088t02o85iddxiqj6upy",
"signature": "f021c4ea678e72ab0b944cdc6f3795f23a0d64efb8ae8dadf195e3b2a34e5211",
"contentHash": "c7856080c7edb9a72535185789f7d733820aead0a95eb9584d5d64aeb000d8a1",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc088t02o75iddwyxjf1ro",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04037",
"moleculeId": "r5o9efrg2s2nxzo5m73i40l4",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "r5o9efrg2s2nxzo5m73i40l4",
"inchikey": "VYNUPTPNOCSSBJ-UHFFFAOYSA-N",
"smiles": "CCN(CC)c1cc2c(cc1C#N)NC(=O)CC(c1cccc(-c3cc(C)no3)c1)=N2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc088u02o95iddgrxl8b23",
"routeId": "cmisc088t02o85iddxiqj6upy",
"moleculeId": "r5o9efrg2s2nxzo5m73i40l4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020193367A1;0939;53413\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:31][c:8]1[cH:7][c:6]([N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])[c:11]([C:12]#[N:13])[cH:10][c:9]1[NH:14][C:15](=[O:16])[CH2:17][C:18](=O)[c:19]1[cH:20][c:21](-[c:22]2[cH:23][c:24]([CH3:25])[n:26][o:27]2)[cH:28][cH:29][cH:30]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[c:6]1[cH:7][c:8]2[c:9]([cH:10][c:11]1[C:12]#[N:13])[NH:14][C:15](=[O:16])[CH2:17][C:18]([c:19]1[cH:20][c:21](-[c:22]3[cH:23][c:24]([CH3:25])[n:26][o:27]3)[cH:28][cH:29][cH:30]1)=[N:31]2\"}",
"molecule": {
"id": "r5o9efrg2s2nxzo5m73i40l4",
"inchikey": "VYNUPTPNOCSSBJ-UHFFFAOYSA-N",
"smiles": "CCN(CC)c1cc2c(cc1C#N)NC(=O)CC(c1cccc(-c3cc(C)no3)c1)=N2"
},
"children": [
{
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"metadata": "{\"ID\":\"US20020193367A1;0648;53284\",\"rsmi\":\"CC(C)(C)O[C:19](=[O:20])[CH2:21][C:22](=[O:23])[c:24]1[cH:25][c:26](-[c:27]2[cH:28][c:29]([CH3:30])[n:31][o:32]2)[cH:33][cH:34][cH:35]1.[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[c:6]1[cH:7][c:8]([NH:9][C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[c:17]([NH2:18])[cH:36][c:37]1[C:38]#[N:39]>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[c:6]1[cH:7][c:8]([NH:9][C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[c:17]([NH:18][C:19](=[O:20])[CH2:21][C:22](=[O:23])[c:24]2[cH:25][c:26](-[c:27]3[cH:28][c:29]([CH3:30])[n:31][o:32]3)[cH:33][cH:34][cH:35]2)[cH:36][c:37]1[C:38]#[N:39]\"}",
"molecule": {
"id": "aea9l39auv831oneh02x52eh",
"inchikey": "OUFGSYZXZNLCCI-UHFFFAOYSA-N",
"smiles": "CCN(CC)c1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-c3cc(C)no3)c2)cc1C#N"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020193367A1;0309;53134\",\"rsmi\":\"O=[N+:18]([O-])[c:17]1[c:8]([NH:9][C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:7][c:6]([N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])[c:20]([C:21]#[N:22])[cH:19]1>Cl[Sn]Cl.O.O>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[c:6]1[cH:7][c:8]([NH:9][C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[c:17]([NH2:18])[cH:19][c:20]1[C:21]#[N:22]\"}",
"molecule": {
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"smiles": "CCN(CC)c1cc(NC(=O)OC(C)(C)C)c(N)cc1C#N"
},
"children": [
{
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"parentId": "cmisc088u02ob5idd4njoak9t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020193367A1;0207;53090\",\"rsmi\":\"F[c:6]1[cH:7][c:8]([NH:9][C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[c:17]([N+:18](=[O:19])[O-:20])[cH:21][c:22]1[C:23]#[N:24].[CH3:1][CH2:2][NH:3][CH2:4][CH3:5]>CS(C)=O>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[c:6]1[cH:7][c:8]([NH:9][C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[c:17]([N+:18](=[O:19])[O-:20])[cH:21][c:22]1[C:23]#[N:24]\"}",
"molecule": {
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"inchikey": "KOODUFBMIZYITK-UHFFFAOYSA-N",
"smiles": "CCN(CC)c1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1C#N"
},
"children": [
{
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"moleculeId": "og224me8e5yqymsarlv99rxo",
"parentId": "cmisc088u02od5iddx44dtexc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020193367A1;0152;53063\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]([C:16]#[N:17])[c:18]([F:19])[cH:20]1>CCCCCC.CCOC(C)=O.ClCCl.O=C(O)C(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]([C:16]#[N:17])[c:18]([F:19])[cH:20]1\"}",
"molecule": {
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"inchikey": "UZERPUAWQOHXES-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1cc(F)c(C#N)cc1[N+](=O)[O-]"
},
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{
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"isLeaf": true,
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"molecule": {
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"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
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},
{
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"molecule": {
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"smiles": "N#Cc1cc([N+](=O)[O-])c(N)cc1F"
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}
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{
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"molecule": {
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"smiles": "CCNCC"
},
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}
]
}
]
},
{
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"routeId": "cmisc088t02o85iddxiqj6upy",
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"metadata": "{\"ID\":\"US20020193367A1;0345;53149\",\"rsmi\":\"CCO[C:11]([c:10]1[cH:9][cH:8][cH:7][c:6](-[c:5]2[o:4][n:3][c:2]([CH3:1])[cH:22]2)[cH:21]1)=[O:12].[CH3:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20]>C#Cc1cccc(C(=O)OCC)c1.CC=NO.CCN(CC)CC.ClC(Cl)Cl.O=C1CCC(=O)N1Cl.[Li].c1ccncc1>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[CH2:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21]2)[cH:22]1\"}",
"molecule": {
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]
}
}