Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C[C@@H](CCN1CC(N2CCC(C(=O)N3CCC3)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChiKey
OFWACLABIZNOCB-HSZRJFAPSA-N
Route Content Hash
15a780d60b2ed0c5b329860eddf41ce22f88f28965c0c4943f76396a1bd95c8f
Route Signature
6980fc4f106387bfba44346ac4ef36054bfeef4b7aa590a621eb6e7db9b605a3
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": "cmisc08d8035w5iddlukrt1wc",
"signature": "6980fc4f106387bfba44346ac4ef36054bfeef4b7aa590a621eb6e7db9b605a3",
"contentHash": "15a780d60b2ed0c5b329860eddf41ce22f88f28965c0c4943f76396a1bd95c8f",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08d8035v5iddx26yuet8",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01712",
"moleculeId": "i3lg61qvsvfae2f9r28e71rz",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "i3lg61qvsvfae2f9r28e71rz",
"inchikey": "OFWACLABIZNOCB-HSZRJFAPSA-N",
"smiles": "CN(C[C@@H](CCN1CC(N2CCC(C(=O)N3CCC3)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08d9035x5iddmf0g1u4g",
"routeId": "cmisc08d8035w5iddlukrt1wc",
"moleculeId": "i3lg61qvsvfae2f9r28e71rz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070270398A1;0049;519998\",\"rsmi\":\"O=[CH:6][CH2:5][C@H:4]([CH2:3][N:2]([CH3:1])[C:30](=[O:31])[c:32]1[cH:33][c:34]([Br:35])[cH:36][c:37]([C:38]([F:39])([F:40])[F:41])[cH:42]1)[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1.[NH:7]1[CH2:8][CH:9]([N:10]2[CH2:11][CH2:12][CH:13]([C:14](=[O:15])[N:16]3[CH2:17][CH2:18][CH2:19]3)[CH2:20][CH2:21]2)[CH2:22]1>CC(=O)OB(OC(C)=O)OC(C)=O.CCN(C(C)C)C(C)C.CO.ClCCl.[Na+]>[CH3:1][N:2]([CH2:3][C@@H:4]([CH2:5][CH2:6][N:7]1[CH2:8][CH:9]([N:10]2[CH2:11][CH2:12][CH:13]([C:14](=[O:15])[N:16]3[CH2:17][CH2:18][CH2:19]3)[CH2:20][CH2:21]2)[CH2:22]1)[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1)[C:30](=[O:31])[c:32]1[cH:33][c:34]([Br:35])[cH:36][c:37]([C:38]([F:39])([F:40])[F:41])[cH:42]1\"}",
"molecule": {
"id": "i3lg61qvsvfae2f9r28e71rz",
"inchikey": "OFWACLABIZNOCB-HSZRJFAPSA-N",
"smiles": "CN(C[C@@H](CCN1CC(N2CCC(C(=O)N3CCC3)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1"
},
"children": [
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"metadata": "{\"ID\":\"US20070270398A1;0073;520003\",\"rsmi\":\"C=[CH:6][CH2:5][C@H:4]([CH2:3][N:2]([CH3:1])[C:15](=[O:16])[c:17]1[cH:18][c:19]([Br:20])[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27]1)[c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1.O=[Os](=O)(=O)=[O:7]>CC(C)=O.C[N+]1([O-])CCOCC1.O.O=S(O)O.[Na+]>[CH3:1][N:2]([CH2:3][C@@H:4]([CH2:5][CH:6]=[O:7])[c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1)[C:15](=[O:16])[c:17]1[cH:18][c:19]([Br:20])[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27]1\"}",
"molecule": {
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"inchikey": "UNMVUHSNHPGTPH-CYBMUJFWSA-N",
"smiles": "CN(C[C@@H](CC=O)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1"
},
"children": [
{
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"molecule": {
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},
"children": []
},
{
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"molecule": {
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"inchikey": "VUVGYHUDAICLFK-UHFFFAOYSA-N",
"smiles": "[O]=[Os](=[O])(=[O])=[O]"
},
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}
]
},
{
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"moleculeId": "x1dz8ecj4z7azm8hamy681en",
"parentId": "cmisc08d9035x5iddmf0g1u4g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070270398A1;0078;520007\",\"rsmi\":\"c1ccc(C(c2ccccc2)[N:9]2[CH2:8][CH:7]([N:6]3[CH2:5][CH2:4][CH:3]([C:2](=[O:1])[N:13]4[CH2:14][CH2:15][CH2:16]4)[CH2:12][CH2:11]3)[CH2:10]2)cc1>CCO.O=CO.N.O.O.[Pd+2]>[O:1]=[C:2]([CH:3]1[CH2:4][CH2:5][N:6]([CH:7]2[CH2:8][NH:9][CH2:10]2)[CH2:11][CH2:12]1)[N:13]1[CH2:14][CH2:15][CH2:16]1\"}",
"molecule": {
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"inchikey": "AATQMDRYCJBPMP-UHFFFAOYSA-N",
"smiles": "O=C(C1CCN(C2CNC2)CC1)N1CCC1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20070270398A1;0077;520006\",\"rsmi\":\"O=[C:7]1[CH2:8][N:9]([CH:10]([c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23]1.[O:1]=[C:2]([CH:3]1[CH2:4][CH2:5][NH:6][CH2:24][CH2:25]1)[N:26]1[CH2:27][CH2:28][CH2:29]1>CC(=O)O.CO>[O:1]=[C:2]([CH:3]1[CH2:4][CH2:5][N:6]([CH:7]2[CH2:8][N:9]([CH:10]([c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[CH2:23]2)[CH2:24][CH2:25]1)[N:26]1[CH2:27][CH2:28][CH2:29]1\"}",
"molecule": {
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"smiles": "O=C(C1CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1)N1CCC1"
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"children": [
{
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"metadata": "{\"ID\":\"US20070270398A1;0076;520005\",\"rsmi\":\"CC(C)(C)OC(=O)[N:6]1[CH2:5][CH2:4][CH:3]([C:2](=[O:1])[N:9]2[CH2:10][CH2:11][CH2:12]2)[CH2:8][CH2:7]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([CH:3]1[CH2:4][CH2:5][NH:6][CH2:7][CH2:8]1)[N:9]1[CH2:10][CH2:11][CH2:12]1\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US20070270398A1;0075;520004\",\"rsmi\":\"O[C:12]([CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:19][CH2:18]1)=[O:13].[NH:14]1[CH2:15][CH2:16][CH2:17]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.ClCCl.F[B-](F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([C:12](=[O:13])[N:14]2[CH2:15][CH2:16][CH2:17]2)[CH2:18][CH2:19]1\"}",
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{
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{
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}
}