Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1cc(NC(=O)c2cccc3cc(Oc4cc(Cl)ncn4)ccc23)n(-c2ccc(F)cc2)n1
InChiKey
JSQJUFCDQUHPJU-UHFFFAOYSA-N
Route Signature
a6335d6a9120b07787c060edd48bb86ffddb6b75d91e1001aabd18b07448f97e
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_7bee8a4305268dcd642a9938",
"signature": "a6335d6a9120b07787c060edd48bb86ffddb6b75d91e1001aabd18b07448f97e",
"contentHash": "2dcea741d804bd42f53d227eb73138dcc0cbce10f966682737e0e0b58f4b4ed7",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_e9c0bfa81238a522f67428b5",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-06620",
"moleculeId": "sa_0bc0c28e50669862ca68ab8f",
"smiles": "CC(C)(C)c1cc(NC(=O)c2cccc3cc(Oc4cc(Cl)ncn4)ccc23)n(-c2ccc(F)cc2)n1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_0bc0c28e50669862ca68ab8f",
"inchikey": "JSQJUFCDQUHPJU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(NC(=O)c2cccc3cc(Oc4cc(Cl)ncn4)ccc23)n(-c2ccc(F)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11626",
"routeId": "sa_7bee8a4305268dcd642a9938",
"moleculeId": "sa_0bc0c28e50669862ca68ab8f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0bc0c28e50669862ca68ab8f",
"inchikey": "JSQJUFCDQUHPJU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(NC(=O)c2cccc3cc(Oc4cc(Cl)ncn4)ccc23)n(-c2ccc(F)cc2)n1"
},
"smiles": "CC(C)(C)c1cc(NC(=O)c2cccc3cc(Oc4cc(Cl)ncn4)ccc23)n(-c2ccc(F)cc2)n1",
"reactionStepId": "sa_b192ea99a89b1c2d0d76b09f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100029626A1;0269;829902\",\"rsmi\":\"Cl[C:17](=[O:18])[c:19]1[cH:20][cH:21][cH:22][c:23]2[cH:24][c:25]([O:26][c:27]3[n:28][cH:29][n:30][c:31]([Cl:32])[cH:33]3)[cH:34][cH:35][c:36]12.[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[c:15]([NH2:16])[cH:37]1>ClCCl.c1ccncc1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[c:15]([NH:16][C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][c:23]3[cH:24][c:25]([O:26][c:27]4[n:28][cH:29][n:30][c:31]([Cl:32])[cH:33]4)[cH:34][cH:35][c:36]23)[cH:37]1\"},\"mapped_reaction_smiles\":\"Cl[C:17](=[O:18])[c:19]1[cH:20][cH:21][cH:22][c:23]2[cH:24][c:25]([O:26][c:27]3[n:28][cH:29][n:30][c:31]([Cl:32])[cH:33]3)[cH:34][cH:35][c:36]12.[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[c:15]([NH2:16])[cH:37]1>ClCCl.c1ccncc1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[c:15]([NH:16][C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][c:23]3[cH:24][c:25]([O:26][c:27]4[n:28][cH:29][n:30][c:31]([Cl:32])[cH:33]4)[cH:34][cH:35][c:36]23)[cH:37]1\"}",
"reactionStep": {
"id": "sa_b192ea99a89b1c2d0d76b09f",
"reactionHash": "1e98a28fd78e42ce90e5f704e229f8a1fc1db5786e8e06c796a71f63a936a670"
},
"children": [
{
"id": "11627",
"routeId": "sa_7bee8a4305268dcd642a9938",
"moleculeId": "sa_65030243f263eaeb5a6ad14b",
"parentId": "11626",
"isLeaf": false,
"molecule": {
"id": "sa_65030243f263eaeb5a6ad14b",
"inchikey": "BYZGQEFEOZXWRO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(N)n(-c2ccc(F)cc2)n1"
},
"smiles": "CC(C)(C)c1cc(N)n(-c2ccc(F)cc2)n1",
"reactionStepId": "sa_551fb82210e7c9a0f3fb5c6f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100029626A1;0268;829901\",\"rsmi\":\"O=[C:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:17][C:15]#[N:16].[NH2:6][NH:7][c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1>Cc1ccccc1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[c:15]([NH2:16])[cH:17]1\"},\"mapped_reaction_smiles\":\"O=[C:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:17][C:15]#[N:16].[NH2:6][NH:7][c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1>Cc1ccccc1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[c:15]([NH2:16])[cH:17]1\"}",
"reactionStep": {
"id": "sa_551fb82210e7c9a0f3fb5c6f",
"reactionHash": "2474bf35f285a395491d2cb611b45711acb5f7da8ebd4a4c3e608f426a3bd16e"
},
"children": [
{
"id": "11628",
"routeId": "sa_7bee8a4305268dcd642a9938",
"moleculeId": "sa_15a5b920931a3539af244a09",
"parentId": "11627",
"isLeaf": true,
"molecule": {
"id": "sa_15a5b920931a3539af244a09",
"inchikey": "MXZMACXOMZKYHJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)CC#N"
},
"smiles": "CC(C)(C)C(=O)CC#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11629",
"routeId": "sa_7bee8a4305268dcd642a9938",
"moleculeId": "sa_b7e600fcd64989df8e17ed00",
"parentId": "11627",
"isLeaf": true,
"molecule": {
"id": "sa_b7e600fcd64989df8e17ed00",
"inchikey": "ZXBMIRYQUFQQNX-UHFFFAOYSA-N",
"smiles": "NNc1ccc(F)cc1"
},
"smiles": "NNc1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11630",
"routeId": "sa_7bee8a4305268dcd642a9938",
"moleculeId": "sa_aa786c3318d762dadb4fd676",
"parentId": "11626",
"isLeaf": false,
"molecule": {
"id": "sa_aa786c3318d762dadb4fd676",
"inchikey": "GNNJGACJNYAEQN-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cccc2cc(Oc3cc(Cl)ncn3)ccc12"
},
"smiles": "O=C(Cl)c1cccc2cc(Oc3cc(Cl)ncn3)ccc12",
"reactionStepId": "sa_0b95148ce4a736181a6cfb5d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100029626A1;0265;829900\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][c:10]([O:11][c:12]3[n:13][cH:14][n:15][c:16]([Cl:17])[cH:18]3)[cH:19][cH:20][c:21]12>CN(C)C=O.ClCCl>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][c:10]([O:11][c:12]3[n:13][cH:14][n:15][c:16]([Cl:17])[cH:18]3)[cH:19][cH:20][c:21]12\"},\"mapped_reaction_smiles\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][c:10]([O:11][c:12]3[n:13][cH:14][n:15][c:16]([Cl:17])[cH:18]3)[cH:19][cH:20][c:21]12>CN(C)C=O.ClCCl>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][c:10]([O:11][c:12]3[n:13][cH:14][n:15][c:16]([Cl:17])[cH:18]3)[cH:19][cH:20][c:21]12\"}",
"reactionStep": {
"id": "sa_0b95148ce4a736181a6cfb5d",
"reactionHash": "4ff55ca4f212c80c923f22a241550540f6b9f40ab3cad8f799b6bb90e9f7b9c7"
},
"children": [
{
"id": "11631",
"routeId": "sa_7bee8a4305268dcd642a9938",
"moleculeId": "sa_83e7d4ec882b44062b48ca58",
"parentId": "11630",
"isLeaf": true,
"molecule": {
"id": "sa_83e7d4ec882b44062b48ca58",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"smiles": "O=C(Cl)C(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11632",
"routeId": "sa_7bee8a4305268dcd642a9938",
"moleculeId": "sa_50dc79d40a0962c502b779ad",
"parentId": "11630",
"isLeaf": true,
"molecule": {
"id": "sa_50dc79d40a0962c502b779ad",
"inchikey": "JOFFXYPUMCKTDY-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cccc2cc(Oc3cc(Cl)ncn3)ccc12"
},
"smiles": "O=C(O)c1cccc2cc(Oc3cc(Cl)ncn3)ccc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}