Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2NC(=O)c2ccc3scc(Br)c3n2)C1
InChiKey
UQHJQUHUUZRYJP-CABCVRRESA-N
Route Signature
78e7ef4112c62833dd567b22ef1fd8f0507ee8f161e80073768e13a58aa00891
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07zy01q75idd831lmw8t",
"signature": "78e7ef4112c62833dd567b22ef1fd8f0507ee8f161e80073768e13a58aa00891",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07zy01q65iddas84jvph",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01474",
"moleculeId": "s8rvgf1ay89ymi53olhjug8t",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "s8rvgf1ay89ymi53olhjug8t",
"inchikey": "UQHJQUHUUZRYJP-CABCVRRESA-N",
"smiles": "C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2NC(=O)c2ccc3scc(Br)c3n2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07zz01q85idd94e34vl3",
"routeId": "cmisc07zy01q75idd831lmw8t",
"moleculeId": "s8rvgf1ay89ymi53olhjug8t",
"parentId": null,
"reactionStepId": "doa9h1u6utyivv9a63ebundp",
"isLeaf": false,
"molecule": {
"id": "s8rvgf1ay89ymi53olhjug8t",
"inchikey": "UQHJQUHUUZRYJP-CABCVRRESA-N",
"smiles": "C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2NC(=O)c2ccc3scc(Br)c3n2)C1"
},
"reactionStep": {
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"reactionHash": "f4162075878be4df5f47d497f7df1d06e53fad446ac379f50011aaf2d54a8d8d",
"template": null,
"metadata": "{\"ID\":\"US20160009726A1;0744;1819431\",\"rsmi\":\"O[C:18](=[O:19])[c:20]1[cH:21][cH:22][c:23]2[s:24][cH:25][c:26]([Br:27])[c:28]2[n:29]1.[CH3:1][C@@H:2]1[CH2:3][C@H:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13][N:14]([c:15]2[c:16]([NH2:17])[cH:30][n:31][cH:32][cH:33]2)[CH2:34]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][C@@H:2]1[CH2:3][C@H:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13][N:14]([c:15]2[c:16]([NH:17][C:18](=[O:19])[c:20]3[cH:21][cH:22][c:23]4[s:24][cH:25][c:26]([Br:27])[c:28]4[n:29]3)[cH:30][n:31][cH:32][cH:33]2)[CH2:34]1\"}"
},
"children": [
{
"id": "cmisc07zz01q95iddbnvpi9dn",
"routeId": "cmisc07zy01q75idd831lmw8t",
"moleculeId": "ierkinshhrne7en9lat2wy1b",
"parentId": "cmisc07zz01q85idd94e34vl3",
"reactionStepId": "d0gq3oynwi81fps2qexq1bkj",
"isLeaf": false,
"molecule": {
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"inchikey": "OYVHBKYSQSWGEV-NEPJUHHUSA-N",
"smiles": "C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2N)C1"
},
"reactionStep": {
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"reactionHash": "0bcf0029e0e3ea537f6dee87de9e73024f5ac1b59b212e84e70632d695342143",
"template": null,
"metadata": "{\"ID\":\"US20160009726A1;0506;1819381\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[c:15]([N:14]2[CH2:13][C@@H:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:3][C@@H:2]([CH3:1])[CH2:22]2)[cH:21][cH:20][n:19][cH:18]1>CC(=O)O.O.[Fe]>[CH3:1][C@@H:2]1[CH2:3][C@H:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13][N:14]([c:15]2[c:16]([NH2:17])[cH:18][n:19][cH:20][cH:21]2)[CH2:22]1\"}"
},
"children": [
{
"id": "cmisc07zz01qb5idd702m9033",
"routeId": "cmisc07zy01q75idd831lmw8t",
"moleculeId": "aexrjalc5wfmdzd704rwoopf",
"parentId": "cmisc07zz01q95iddbnvpi9dn",
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"isLeaf": false,
"molecule": {
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"inchikey": "RZYYTLKFSSYXMI-NEPJUHHUSA-N",
"smiles": "C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2[N+](=O)[O-])C1"
},
"reactionStep": {
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"reactionHash": "ce3621a9d798785c5711d71851a935ee850ebc1824da88661c50fa73f467dad3",
"template": null,
"metadata": "{\"ID\":\"US20160009726A1;0505;1819380\",\"rsmi\":\"Cl[c:15]1[c:16]([N+:17](=[O:18])[O-:19])[cH:20][n:21][cH:22][cH:23]1.[CH3:1][C@@H:2]1[CH2:3][C@H:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13][NH:14][CH2:24]1>CCN(C(C)C)C(C)C>[CH3:1][C@@H:2]1[CH2:3][C@H:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13][N:14]([c:15]2[c:16]([N+:17](=[O:18])[O-:19])[cH:20][n:21][cH:22][cH:23]2)[CH2:24]1\"}"
},
"children": [
{
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"moleculeId": "wf3f6dvcb98mqvbwtl6f4hoj",
"parentId": "cmisc07zz01qb5idd702m9033",
"reactionStepId": "rr2h832xisagtw7pb1ahrg65",
"isLeaf": false,
"molecule": {
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"inchikey": "CNALVHVMBXLLIY-BDAKNGLRSA-N",
"smiles": "C[C@H]1CNC[C@@H](NC(=O)OC(C)(C)C)C1"
},
"reactionStep": {
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"reactionHash": "174db6a646d242766546132f00fdac016fd8e3bd39aab1824d1ced32e87530fe",
"template": null,
"metadata": "{\"ID\":\"US20160009726A1;0503;1819379\",\"rsmi\":\"c1ccc(C[N:4]2[CH2:3][C@H:2]([CH3:1])[CH2:15][C@H:6]([NH:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])[CH2:5]2)cc1>CC(=O)O.CCO.[Pd]>[CH3:1][C@H:2]1[CH2:3][NH:4][CH2:5][C@@H:6]([NH:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])[CH2:15]1\"}"
},
"children": [
{
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"routeId": "cmisc07zy01q75idd831lmw8t",
"moleculeId": "wxrcwpzc8shcrc2ss36rxn5j",
"parentId": "cmisc080001qd5idd8lmewss7",
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"isLeaf": true,
"molecule": {
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"inchikey": "XCMHWWZDAXHISG-ZBFHGGJFSA-N",
"smiles": "C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(Cc2ccccc2)C1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc080001qe5iddohuor8db",
"routeId": "cmisc07zy01q75idd831lmw8t",
"moleculeId": "embeamnz6ixagh3gueare7sg",
"parentId": "cmisc07zz01qb5idd702m9033",
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"isLeaf": true,
"molecule": {
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"inchikey": "JOTRPRKONYTVBV-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnccc1Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc07zz01qa5iddch9op29r",
"routeId": "cmisc07zy01q75idd831lmw8t",
"moleculeId": "zh0b6945zdueu5sug0sd9cad",
"parentId": "cmisc07zz01q85idd94e34vl3",
"reactionStepId": "tsdxdrek7hep4g1maqv9qu8o",
"isLeaf": false,
"molecule": {
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"inchikey": "JVFOFYRUBRMCQD-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2scc(Br)c2n1"
},
"reactionStep": {
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"reactionHash": "f350e5ee198ad4f62ab6cc9036a446204232735c672cca96baa3c0d1db0df709",
"template": null,
"metadata": "{\"ID\":\"US20160009726A1;0742;1819430\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]2[s:8][cH:9][c:10]([Br:11])[c:12]2[n:13]1>C1CCOC1.CO.Cl.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]2[s:8][cH:9][c:10]([Br:11])[c:12]2[n:13]1\"}"
},
"children": [
{
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"parentId": "cmisc07zz01qa5iddch9op29r",
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"molecule": {
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"smiles": "COC(=O)c1ccc2scc(Br)c2n1"
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"template": null,
"metadata": "{\"ID\":\"US20160009726A1;0740;1819429\",\"rsmi\":\"Br[Br:12].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[s:9][cH:10][cH:11][c:13]2[n:14]1>CC(=O)O.ClCCl.O.O=C1CCC(=O)N1Br.O=S(O)(O)=S.[Na+].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[s:9][cH:10][c:11]([Br:12])[c:13]2[n:14]1\"}"
},
"children": [
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{
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"metadata": "{\"ID\":\"US20160009726A1;0738;1819428\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[s:9][cH:10][cH:11][c:12]2[n:13]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[s:9][cH:10][cH:11][c:12]2[n:13]1\"}"
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"children": [
{
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"molecule": {
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"smiles": "CO"
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{
"id": "cmisc080001qj5iddriy8j37d",
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}
]
}
}