Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Cc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCO)c4F)CC3)C2)cs1
InChiKey
SHUHYHLIVDKYGF-UHFFFAOYSA-N
Route Content Hash
269d5f23413766d847453b86e3458fec0c3e812c789b0583782cebe55e624a6c
Route Signature
1e13fbe5d2989fae6804f65a4651472a606c5a6e388f67f9ec0e939ba8b4bc2f
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": "cmisc083g023h5iddzpifvjbj",
"signature": "1e13fbe5d2989fae6804f65a4651472a606c5a6e388f67f9ec0e939ba8b4bc2f",
"contentHash": "269d5f23413766d847453b86e3458fec0c3e812c789b0583782cebe55e624a6c",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc083g023g5iddn20m8kz4",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01601",
"moleculeId": "kh4spa3lu6mi33d44vrnw340",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "kh4spa3lu6mi33d44vrnw340",
"inchikey": "SHUHYHLIVDKYGF-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCO)c4F)CC3)C2)cs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc083g023i5idd353yw9kw",
"routeId": "cmisc083g023h5iddzpifvjbj",
"moleculeId": "kh4spa3lu6mi33d44vrnw340",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298807A1;1478;800801\",\"rsmi\":\"O[C:8]([c:7]1[n:6][c:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[s:33][cH:32]1)=[O:9].[NH:10]1[CH2:11][CH2:12][O:13][C:14]2([CH2:15][CH2:16][N:17]([CH2:18][c:19]3[c:20]([F:21])[c:22]([CH2:23][CH2:24][OH:25])[cH:26][cH:27][cH:28]3)[CH2:29][CH2:30]2)[CH2:31]1>CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[n:6][c:7]([C:8](=[O:9])[N:10]2[CH2:11][CH2:12][O:13][C:14]3([CH2:15][CH2:16][N:17]([CH2:18][c:19]4[c:20]([F:21])[c:22]([CH2:23][CH2:24][OH:25])[cH:26][cH:27][cH:28]4)[CH2:29][CH2:30]3)[CH2:31]2)[cH:32][s:33]1\"}",
"molecule": {
"id": "kh4spa3lu6mi33d44vrnw340",
"inchikey": "SHUHYHLIVDKYGF-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCO)c4F)CC3)C2)cs1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298807A1;1475;800800\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[n:6][c:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[s:12][cH:11]1)=[O:9]>C1CCOC1.Cl.O.O.[Li+].O>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[n:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][s:12]1\"}",
"molecule": {
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"smiles": "CC(C)Cc1nc(C(=O)O)cs1"
},
"children": [
{
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"routeId": "cmisc083g023h5iddzpifvjbj",
"moleculeId": "etfbly3cs62oh13via9v1vs7",
"parentId": "cmisc083h023j5idddikqx7xe",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298807A1;1472;800799\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:7]Br.[S:8]=[C:9]([CH2:10][CH:11]([CH3:12])[CH3:13])[NH2:14]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][s:8][c:9]([CH2:10][CH:11]([CH3:12])[CH3:13])[n:14]1\"}",
"molecule": {
"id": "etfbly3cs62oh13via9v1vs7",
"inchikey": "DIJHMSPHFZFWJS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1csc(CC(C)C)n1"
},
"children": [
{
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"isLeaf": true,
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"template": null,
"metadata": null,
"molecule": {
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"inchikey": "NFWCTMFZCLAVSD-UHFFFAOYSA-N",
"smiles": "CC(C)CC(N)=S"
},
"children": []
},
{
"id": "cmisc083i023o5iddxgu5r0q7",
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"molecule": {
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"inchikey": "VICYTAYPKBLQFB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)CBr"
},
"children": []
}
]
}
]
},
{
"id": "cmisc083h023k5iddpydhvxvc",
"routeId": "cmisc083g023h5iddzpifvjbj",
"moleculeId": "giqqgjsmev5ftmya12hpx8t1",
"parentId": "cmisc083g023i5idd353yw9kw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298807A1;1404;800790\",\"rsmi\":\"O=C(C(F)(F)F)[N:16]1[CH2:15][C:12]2([CH2:11][CH2:10][N:9]([CH2:8][c:7]3[c:5]([F:6])[c:4]([CH2:3][CH2:2][OH:1])[cH:22][cH:21][cH:20]3)[CH2:14][CH2:13]2)[O:19][CH2:18][CH2:17]1>CO.N>[OH:1][CH2:2][CH2:3][c:4]1[c:5]([F:6])[c:7]([CH2:8][N:9]2[CH2:10][CH2:11][C:12]3([CH2:13][CH2:14]2)[CH2:15][NH:16][CH2:17][CH2:18][O:19]3)[cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "giqqgjsmev5ftmya12hpx8t1",
"inchikey": "KMRREWVYTIZCKV-UHFFFAOYSA-N",
"smiles": "OCCc1cccc(CN2CCC3(CC2)CNCCO3)c1F"
},
"children": [
{
"id": "cmisc083h023m5iddloehv51o",
"routeId": "cmisc083g023h5iddzpifvjbj",
"moleculeId": "v0at29bu4eecianfaywzs6tt",
"parentId": "cmisc083h023k5iddpydhvxvc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298807A1;1402;800789\",\"rsmi\":\"O=[CH:11][c:12]1[c:13]([F:14])[c:15]([CH2:16][CH2:17][OH:18])[cH:19][cH:20][cH:21]1.[O:1]=[C:2]([N:3]1[CH2:4][CH2:5][O:6][C:7]2([CH2:8][CH2:9][NH:10][CH2:22][CH2:23]2)[CH2:24]1)[C:25]([F:26])([F:27])[F:28]>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.CN1CCCC1=O.O.O=C(O)C(F)(F)F.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]([N:3]1[CH2:4][CH2:5][O:6][C:7]2([CH2:8][CH2:9][N:10]([CH2:11][c:12]3[c:13]([F:14])[c:15]([CH2:16][CH2:17][OH:18])[cH:19][cH:20][cH:21]3)[CH2:22][CH2:23]2)[CH2:24]1)[C:25]([F:26])([F:27])[F:28]\"}",
"molecule": {
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"inchikey": "LVCWZJGPMGZUCF-UHFFFAOYSA-N",
"smiles": "O=C(N1CCOC2(CCN(Cc3cccc(CCO)c3F)CC2)C1)C(F)(F)F"
},
"children": [
{
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"reactionHash": null,
"template": null,
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"molecule": {
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"smiles": "O=C(N1CCOC2(CCNCC2)C1)C(F)(F)F"
},
"children": []
},
{
"id": "cmisc083i023q5idd7ip8e9wc",
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"moleculeId": "uc6ark5dphexr4saaz7n64pz",
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"template": null,
"metadata": "{\"ID\":\"US20090298807A1;1117;800736\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[c:4]([F:5])[c:6]([CH2:7][CH2:8][OH:9])[cH:10][cH:11][cH:12]1>C1CCOC1.CC1(C)CCCC(C)(C)N1.[Li]CCCC>[O:1]=[CH:2][c:3]1[c:4]([F:5])[c:6]([CH2:7][CH2:8][OH:9])[cH:10][cH:11][cH:12]1\"}",
"molecule": {
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"inchikey": "KHZGIGWOFXVFTL-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(CCO)c1F"
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{
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{
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}
]
}
]
}
}