Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNc1nc(C(F)(F)F)ccc1-c1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)ccn1
InChiKey
OUIWGZWQOLEJRB-UZLBHIALSA-N
Route Content Hash
5a89cdf7c81b6b1d0fbadfc566388bdc2d96367d323a6c7d61465f8d32f76278
Route Signature
5eddcc0d021886414b95f73ded4270c8dbb5d3d9513f4e7d117b8e5bab4ba35a
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ak302gg7qddhl210sn7",
"signature": "5eddcc0d021886414b95f73ded4270c8dbb5d3d9513f4e7d117b8e5bab4ba35a",
"contentHash": "5a89cdf7c81b6b1d0fbadfc566388bdc2d96367d323a6c7d61465f8d32f76278",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ak302gf7qdd2f46jxvd",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01100",
"moleculeId": "dgnwtm33495xc0rod9wchsvy",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dgnwtm33495xc0rod9wchsvy",
"inchikey": "OUIWGZWQOLEJRB-UZLBHIALSA-N",
"smiles": "CNc1nc(C(F)(F)F)ccc1-c1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)ccn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ak402gh7qddwlpen5tm",
"routeId": "cmisc0ak302gg7qddhl210sn7",
"moleculeId": "dgnwtm33495xc0rod9wchsvy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160221945A1;2225;1916480\",\"rsmi\":\"F[c:3]1[n:4][c:5]([C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][c:12]1-[c:13]1[n:14][cH:15][cH:16][c:17]([CH2:18][NH:19][C:20](=[O:21])[C@@H:22]2[CH2:23][C@@H:24]([F:25])[CH2:26][N:27]2[S:28](=[O:29])(=[O:30])[c:31]2[cH:32][cH:33][c:34]([F:35])[cH:36][cH:37]2)[cH:38]1.[CH3:1][NH2:2]>C1CCOC1.CS(C)=O>[CH3:1][NH:2][c:3]1[n:4][c:5]([C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][c:12]1-[c:13]1[n:14][cH:15][cH:16][c:17]([CH2:18][NH:19][C:20](=[O:21])[C@@H:22]2[CH2:23][C@@H:24]([F:25])[CH2:26][N:27]2[S:28](=[O:29])(=[O:30])[c:31]2[cH:32][cH:33][c:34]([F:35])[cH:36][cH:37]2)[cH:38]1\"}",
"molecule": {
"id": "dgnwtm33495xc0rod9wchsvy",
"inchikey": "OUIWGZWQOLEJRB-UZLBHIALSA-N",
"smiles": "CNc1nc(C(F)(F)F)ccc1-c1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)ccn1"
},
"children": [
{
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"routeId": "cmisc0ak302gg7qddhl210sn7",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc0ak402gh7qddwlpen5tm",
"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160221945A1;2220;1916478\",\"rsmi\":\"Br[c:7]1[cH:6][c:5]([CH2:4][NH:3][C:2](=[O:1])[C@@H:22]2[CH2:23][C@@H:24]([F:25])[CH2:26][N:27]2[S:28](=[O:29])(=[O:30])[c:31]2[cH:32][cH:33][c:34]([F:35])[cH:36][cH:37]2)[cH:21][cH:20][n:19]1.OB(O)[c:8]1[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[n:16][c:17]1[F:18]>CC#N.Cl[Pd]Cl.O=C(O)O.[Cs+].[Cs+].[Fe+2]>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[n:16][c:17]2[F:18])[n:19][cH:20][cH:21]1)[C@@H:22]1[CH2:23][C@@H:24]([F:25])[CH2:26][N:27]1[S:28](=[O:29])(=[O:30])[c:31]1[cH:32][cH:33][c:34]([F:35])[cH:36][cH:37]1\"}",
"molecule": {
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"inchikey": "IXBFKZROCQEAND-BEFAXECRSA-N",
"smiles": "O=C(NCc1ccnc(-c2ccc(C(F)(F)F)nc2F)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160221945A1;2218;1916477\",\"rsmi\":\"Cl[S:18](=[O:19])(=[O:20])[c:21]1[cH:22][cH:23][c:24]([F:25])[cH:26][cH:27]1.[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][c:7]([Br:8])[n:9][cH:10][cH:11]1)[C@@H:12]1[CH2:13][C@@H:14]([F:15])[CH2:16][NH:17]1>CCN(CC)CC.CN(C)C=O.ClCCl>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][c:7]([Br:8])[n:9][cH:10][cH:11]1)[C@@H:12]1[CH2:13][C@@H:14]([F:15])[CH2:16][N:17]1[S:18](=[O:19])(=[O:20])[c:21]1[cH:22][cH:23][c:24]([F:25])[cH:26][cH:27]1\"}",
"molecule": {
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"inchikey": "BAWHCCGAFJHJOB-HIFRSBDPSA-N",
"smiles": "O=C(NCc1ccnc(Br)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1"
},
"children": [
{
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"parentId": "cmisc0ak502gk7qdd3bn76d4z",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20160221945A1;2216;1916476\",\"rsmi\":\"CC(C)(C)OC(=O)[N:17]1[C@H:12]([C:2](=[O:1])[NH:3][CH2:4][c:5]2[cH:6][c:7]([Br:8])[n:9][cH:10][cH:11]2)[CH2:13][C@@H:14]([F:15])[CH2:16]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][c:7]([Br:8])[n:9][cH:10][cH:11]1)[C@@H:12]1[CH2:13][C@@H:14]([F:15])[CH2:16][NH:17]1\"}",
"molecule": {
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"smiles": "O=C(NCc1ccnc(Br)c1)[C@@H]1C[C@@H](F)CN1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160221945A1;2214;1916475\",\"rsmi\":\"O[C:14]([C@H:13]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][C@H:10]([F:11])[CH2:12]1)=[O:15].[NH2:16][CH2:17][c:18]1[cH:19][c:20]([Br:21])[n:22][cH:23][cH:24]1>CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][C@H:10]([F:11])[CH2:12][C@H:13]1[C:14](=[O:15])[NH:16][CH2:17][c:18]1[cH:19][c:20]([Br:21])[n:22][cH:23][cH:24]1\"}",
"molecule": {
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{
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{
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{
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{
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}
]
}
}