Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(CN3CCCN(C(C)C)CC3)c2c1
InChiKey
KSMQTHMQFBYIEO-UHFFFAOYSA-N
Route Signature
202394c413dfcd951234f14066ccf8afe844d451a70186c801cb98aeb78fca04
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8a472c635e9a53a79f25a158",
"signature": "202394c413dfcd951234f14066ccf8afe844d451a70186c801cb98aeb78fca04",
"contentHash": "d26fab83bf452bf49eaeca6658123e52a4fc884071debbf582431ab76ab60090",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_9f986654aa11a137770a4164",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-00093",
"moleculeId": "sa_aeb0a4833507c6c37f0d2463",
"smiles": "Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(CN3CCCN(C(C)C)CC3)c2c1",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_aeb0a4833507c6c37f0d2463",
"inchikey": "KSMQTHMQFBYIEO-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(CN3CCCN(C(C)C)CC3)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3450",
"routeId": "sa_8a472c635e9a53a79f25a158",
"moleculeId": "sa_aeb0a4833507c6c37f0d2463",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "KSMQTHMQFBYIEO-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(CN3CCCN(C(C)C)CC3)c2c1"
},
"smiles": "Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(CN3CCCN(C(C)C)CC3)c2c1",
"reactionStepId": "sa_a4ba48f86ff3207dbe0a01ae",
"template": null,
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"reactionStep": {
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"reactionHash": "a5daffd4f7c009778d3b57374f1db68bae5d3210cdc514d01b96e9b8286c3e68"
},
"children": [
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"molecule": {
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},
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"reactionStep": {
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"reactionHash": "31df9f25c7895685954246928f331d6343f8325f81425159332cf912d06b3411"
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"molecule": {
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"smiles": "C1CNCCNC1"
},
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{
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"smiles": "Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(C=O)c2c1"
},
"smiles": "Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(C=O)c2c1",
"reactionStepId": "sa_dda656164c097f0355549f21",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090023746A1;0719;657979\",\"rsmi\":\"Br[c:4]1[cH:5][cH:6][c:7]2[c:8](=[O:9])[n:10]([CH2:11][CH:12]3[CH2:13][CH2:14]3)[cH:15][c:16]([CH:17]=[O:18])[c:19]2[cH:20]1.CC1(C)OB([c:3]2[c:2]([CH3:1])[cH:30][cH:29][c:22]([C:23](=[O:24])[NH:25][CH:26]3[CH2:27][CH2:28]3)[cH:21]2)OC1(C)C>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][c:7]3[c:8](=[O:9])[n:10]([CH2:11][CH:12]4[CH2:13][CH2:14]4)[cH:15][c:16]([CH:17]=[O:18])[c:19]3[cH:20]2)[cH:21][c:22]([C:23](=[O:24])[NH:25][CH:26]2[CH2:27][CH2:28]2)[cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"Br[c:4]1[cH:5][cH:6][c:7]2[c:8](=[O:9])[n:10]([CH2:11][CH:12]3[CH2:13][CH2:14]3)[cH:15][c:16]([CH:17]=[O:18])[c:19]2[cH:20]1.CC1(C)OB([c:3]2[c:2]([CH3:1])[cH:30][cH:29][c:22]([C:23](=[O:24])[NH:25][CH:26]3[CH2:27][CH2:28]3)[cH:21]2)OC1(C)C>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][c:7]3[c:8](=[O:9])[n:10]([CH2:11][CH:12]4[CH2:13][CH2:14]4)[cH:15][c:16]([CH:17]=[O:18])[c:19]3[cH:20]2)[cH:21][c:22]([C:23](=[O:24])[NH:25][CH:26]2[CH2:27][CH2:28]2)[cH:29][cH:30]1\"}",
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"smiles": "Cc1ccc(C(=O)NC2CC2)cc1B1OC(C)(C)C(C)(C)O1"
},
"smiles": "Cc1ccc(C(=O)NC2CC2)cc1B1OC(C)(C)C(C)(C)O1",
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{
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"smiles": "O=Cc1cn(CC2CC2)c(=O)c2ccc(Br)cc12"
},
"smiles": "O=Cc1cn(CC2CC2)c(=O)c2ccc(Br)cc12",
"reactionStepId": "sa_25c2db0de1a6ea823a54856b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090023746A1;0716;657978\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[cH:4][n:5]([CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:10](=[O:11])[c:12]2[cH:13][cH:14][c:15]([Br:16])[cH:17][c:18]12>O=P(Cl)(Cl)Cl>[O:1]=[CH:2][c:3]1[cH:4][n:5]([CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:10](=[O:11])[c:12]2[cH:13][cH:14][c:15]([Br:16])[cH:17][c:18]12\"},\"mapped_reaction_smiles\":\"CN(C)[CH:2]=[O:1].[cH:3]1[cH:4][n:5]([CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:10](=[O:11])[c:12]2[cH:13][cH:14][c:15]([Br:16])[cH:17][c:18]12>O=P(Cl)(Cl)Cl>[O:1]=[CH:2][c:3]1[cH:4][n:5]([CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:10](=[O:11])[c:12]2[cH:13][cH:14][c:15]([Br:16])[cH:17][c:18]12\"}",
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{
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{
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}
}