Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(Oc4cccc(C(F)(F)F)c4)ncnc23)c1F
InChiKey
IIDIEZNVEIKWOP-UHFFFAOYSA-N
Route Content Hash
733c057fe24804dc5e4715ad6a849ecba007b180426039e5c690c3edbcbf6f4a
Route Signature
afe89de9292ef6da01eb43145f78c6b8e17d57bfe2e1e2ab96519db95b3294a0
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc083j023v5iddkq9uvmmv",
"signature": "afe89de9292ef6da01eb43145f78c6b8e17d57bfe2e1e2ab96519db95b3294a0",
"contentHash": "733c057fe24804dc5e4715ad6a849ecba007b180426039e5c690c3edbcbf6f4a",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc083j023u5iddm09xhv3k",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01092",
"moleculeId": "ztgffoxfqpi7ibntuzrxe4dr",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ztgffoxfqpi7ibntuzrxe4dr",
"inchikey": "IIDIEZNVEIKWOP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(Oc4cccc(C(F)(F)F)c4)ncnc23)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc083k023w5idd38knot77",
"routeId": "cmisc083j023v5iddkq9uvmmv",
"moleculeId": "ztgffoxfqpi7ibntuzrxe4dr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130210844A1;0593;1407929\",\"rsmi\":\"O[C:15]([c:14]1[c:12]([Cl:13])[cH:11][cH:10][c:9]([CH2:8][NH:7][C:5]([C:2]([CH3:1])([CH3:3])[CH3:4])=[O:6])[c:39]1[F:40])=[O:16].[NH2:17][c:18]1[c:19]2[n:20][cH:21][n:22][c:23]([O:24][c:25]3[cH:26][c:27]([C:28]([F:29])([F:30])[F:31])[cH:32][cH:33][cH:34]3)[c:35]2[cH:36][cH:37][cH:38]1>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([Cl:13])[c:14]([C:15](=[O:16])[NH:17][c:18]2[c:19]3[n:20][cH:21][n:22][c:23]([O:24][c:25]4[cH:26][c:27]([C:28]([F:29])([F:30])[F:31])[cH:32][cH:33][cH:34]4)[c:35]3[cH:36][cH:37][cH:38]2)[c:39]1[F:40]\"}",
"molecule": {
"id": "ztgffoxfqpi7ibntuzrxe4dr",
"inchikey": "IIDIEZNVEIKWOP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(Oc4cccc(C(F)(F)F)c4)ncnc23)c1F"
},
"children": [
{
"id": "cmisc083k023x5idd2p4kowx9",
"routeId": "cmisc083j023v5iddkq9uvmmv",
"moleculeId": "lkb0ultkvoug2bqvrpr1q6qu",
"parentId": "cmisc083k023w5idd38knot77",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130210844A1;0275;1407830\",\"rsmi\":\"CC[O:17][C:15]([c:14]1[c:12]([Cl:13])[cH:11][cH:10][c:9]([CH2:8][NH:7][C:5]([C:2]([CH3:1])([CH3:3])[CH3:4])=[O:6])[c:18]1[F:19])=[O:16]>C1CCOC1.CO.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([Cl:13])[c:14]([C:15](=[O:16])[OH:17])[c:18]1[F:19]\"}",
"molecule": {
"id": "lkb0ultkvoug2bqvrpr1q6qu",
"inchikey": "NVYPAQULEJLDRB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1F"
},
"children": [
{
"id": "cmisc083k023z5iddnwy62j73",
"routeId": "cmisc083j023v5iddkq9uvmmv",
"moleculeId": "ijqgnxvkwg4xg9cx15m592a8",
"parentId": "cmisc083k023x5idd2p4kowx9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130210844A1;0274;1407829\",\"rsmi\":\"Cl[C:12](=[O:13])[C:14]([CH3:15])([CH3:16])[CH3:17].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([F:8])[c:9]([CH2:10][NH2:11])[cH:18][cH:19][c:20]1[Cl:21]>C1CCOC1.CCN(CC)CC.CCOC(C)=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([F:8])[c:9]([CH2:10][NH:11][C:12](=[O:13])[C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19][c:20]1[Cl:21]\"}",
"molecule": {
"id": "ijqgnxvkwg4xg9cx15m592a8",
"inchikey": "PDELEDHLMMAVHQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(Cl)ccc(CNC(=O)C(C)(C)C)c1F"
},
"children": [
{
"id": "cmisc083k02415iddttzpqx0x",
"routeId": "cmisc083j023v5iddkq9uvmmv",
"moleculeId": "mwe3cq61ray7h5shepn0jqnu",
"parentId": "cmisc083k023z5iddnwy62j73",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mwe3cq61ray7h5shepn0jqnu",
"inchikey": "JVSFQJZRHXAUGT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)Cl"
},
"children": []
},
{
"id": "cmisc083k02425idduvbapcme",
"routeId": "cmisc083j023v5iddkq9uvmmv",
"moleculeId": "sw2m4tkbgshz096hfwb8w2l6",
"parentId": "cmisc083k023z5iddnwy62j73",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sw2m4tkbgshz096hfwb8w2l6",
"inchikey": "HSQXWMNADXUWFI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(Cl)ccc(CN)c1F"
},
"children": []
}
]
}
]
},
{
"id": "cmisc083k023y5idd3db5ze5o",
"routeId": "cmisc083j023v5iddkq9uvmmv",
"moleculeId": "b6r4pt6m4fmuf0w59jixmess",
"parentId": "cmisc083k023w5idd38knot77",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130210844A1;0319;1407849\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]2[n:4][cH:5][n:6][c:7]([O:8][c:9]3[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18]3)[c:19]2[cH:20][cH:21][cH:22]1>CCOC(C)=O.[Pd]>[NH2:1][c:2]1[c:3]2[n:4][cH:5][n:6][c:7]([O:8][c:9]3[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18]3)[c:19]2[cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "b6r4pt6m4fmuf0w59jixmess",
"inchikey": "QXBOSYYKRMIROP-UHFFFAOYSA-N",
"smiles": "Nc1cccc2c(Oc3cccc(C(F)(F)F)c3)ncnc12"
},
"children": [
{
"id": "cmisc083k02405iddmup1isk6",
"routeId": "cmisc083j023v5iddkq9uvmmv",
"moleculeId": "wdh5w0p10gxn3zluqhnvhlgq",
"parentId": "cmisc083k023y5idd3db5ze5o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130210844A1;0318;1407848\",\"rsmi\":\"Cl[c:9]1[n:8][cH:7][n:6][c:5]2[c:4]([N+:2](=[O:1])[O-:3])[cH:24][cH:23][cH:22][c:21]21.[OH:10][c:11]1[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19][cH:20]1>C1CCOC1.[HH].[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]2[n:6][cH:7][n:8][c:9]([O:10][c:11]3[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19][cH:20]3)[c:21]2[cH:22][cH:23][cH:24]1\"}",
"molecule": {
"id": "wdh5w0p10gxn3zluqhnvhlgq",
"inchikey": "KHTAPGZXIJYWKJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc2c(Oc3cccc(C(F)(F)F)c3)ncnc12"
},
"children": [
{
"id": "cmisc083l02435iddpnucu0ha",
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"moleculeId": "tv4mqx00kazwj1jgbnxtw3xl",
"parentId": "cmisc083k02405iddmup1isk6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130210844A1;0312;1407845\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:10].O=[c:9]1[nH:8][cH:7][n:6][c:5]2[c:4]([N+:2](=[O:1])[O-:3])[cH:14][cH:13][cH:12][c:11]21>ClP(Cl)(Cl)(Cl)Cl>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]2[n:6][cH:7][n:8][c:9]([Cl:10])[c:11]2[cH:12][cH:13][cH:14]1\"}",
"molecule": {
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"inchikey": "YNIKQCKETYIRTH-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc2c(Cl)ncnc12"
},
"children": [
{
"id": "cmisc083l02455idd7zvd5t61",
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"parentId": "cmisc083l02435iddpnucu0ha",
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"reactionHash": null,
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"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
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"smiles": "O=P(Cl)(Cl)Cl"
},
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},
{
"id": "cmisc083l02465iddijpu4zq5",
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"molecule": {
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"smiles": "O=[N+]([O-])c1cccc2c(O)ncnc12"
},
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}
]
},
{
"id": "cmisc083l02445iddpfo4i979",
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"moleculeId": "dnoobpkm5nnhxri1eoq59db2",
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"molecule": {
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"inchikey": "UGEJOEBBMPOJMT-UHFFFAOYSA-N",
"smiles": "Oc1cccc(C(F)(F)F)c1"
},
"children": []
}
]
}
]
}
]
}
}