Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncc(C)o5)CC4)ccc3C)cc12
InChiKey
BBZDYGLGTCPHHQ-UHFFFAOYSA-N
Route Signature
52382fe1470f360827b6fe77f1c6c28f1011149a3c3c6e415367b0b8879d0324
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_89a1ec345b1c1aea81b45213",
"signature": "52382fe1470f360827b6fe77f1c6c28f1011149a3c3c6e415367b0b8879d0324",
"contentHash": "5337a4ee15f08fcdc96f53d7ca01ef4b12324dbf18efaef26a58f2be92a79699",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_2a172fc71dbe76b857f30f10",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-07516",
"moleculeId": "sa_b952cf3bf4c0ca77a09b78c9",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncc(C)o5)CC4)ccc3C)cc12",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_b952cf3bf4c0ca77a09b78c9",
"inchikey": "BBZDYGLGTCPHHQ-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncc(C)o5)CC4)ccc3C)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11750",
"routeId": "sa_89a1ec345b1c1aea81b45213",
"moleculeId": "sa_b952cf3bf4c0ca77a09b78c9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b952cf3bf4c0ca77a09b78c9",
"inchikey": "BBZDYGLGTCPHHQ-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncc(C)o5)CC4)ccc3C)cc12"
},
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncc(C)o5)CC4)ccc3C)cc12",
"reactionStepId": "sa_59deeed9eeea468367d75848",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120316126A1;1150;1311980\",\"rsmi\":\"O[C:25]([c:24]1[cH:23][cH:22][c:20]([CH3:21])[c:19](-[c:18]2[cH:17][c:16]3[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]4[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]4)[o:14][c:15]3[cH:39][cH:38]2)[cH:37]1)=[O:26].[NH2:27][C:28]1([c:29]2[n:30][cH:31][c:32]([CH3:33])[o:34]2)[CH2:35][CH2:36]1>CCN=C=NCCCN(C)C.Cl.ClCCl.O.On1nnc2ccccc21>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[c:20]([CH3:21])[cH:22][cH:23][c:24]([C:25](=[O:26])[NH:27][C:28]3([c:29]4[n:30][cH:31][c:32]([CH3:33])[o:34]4)[CH2:35][CH2:36]3)[cH:37]1)[cH:38][cH:39]2\"},\"mapped_reaction_smiles\":\"O[C:25]([c:24]1[cH:23][cH:22][c:20]([CH3:21])[c:19](-[c:18]2[cH:17][c:16]3[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]4[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]4)[o:14][c:15]3[cH:39][cH:38]2)[cH:37]1)=[O:26].[NH2:27][C:28]1([c:29]2[n:30][cH:31][c:32]([CH3:33])[o:34]2)[CH2:35][CH2:36]1>CCN=C=NCCCN(C)C.Cl.ClCCl.O.On1nnc2ccccc21>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[c:20]([CH3:21])[cH:22][cH:23][c:24]([C:25](=[O:26])[NH:27][C:28]3([c:29]4[n:30][cH:31][c:32]([CH3:33])[o:34]4)[CH2:35][CH2:36]3)[cH:37]1)[cH:38][cH:39]2\"}",
"reactionStep": {
"id": "sa_59deeed9eeea468367d75848",
"reactionHash": "bd260b4844337dfc16734a9e22052792e34d335ebd9d71bbf48bda2e3ee64cbd"
},
"children": [
{
"id": "11751",
"routeId": "sa_89a1ec345b1c1aea81b45213",
"moleculeId": "sa_913fffb6ae5098183aa2aa56",
"parentId": "11750",
"isLeaf": false,
"molecule": {
"id": "sa_913fffb6ae5098183aa2aa56",
"inchikey": "CCDUGSFHJUWUPF-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)ccc3C)cc12"
},
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)ccc3C)cc12",
"reactionStepId": "sa_28b69276576257352f007016",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120316126A1;0530;1311925\",\"rsmi\":\"C[O:27][C:25]([c:24]1[cH:23][cH:22][c:20]([CH3:21])[c:19](-[c:18]2[cH:17][c:16]3[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]4[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]4)[o:14][c:15]3[cH:30][cH:29]2)[cH:28]1)=[O:26]>C1CCOC1.CO.[Na+].O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[c:20]([CH3:21])[cH:22][cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28]1)[cH:29][cH:30]2\"},\"mapped_reaction_smiles\":\"C[O:27][C:25]([c:24]1[cH:23][cH:22][c:20]([CH3:21])[c:19](-[c:18]2[cH:17][c:16]3[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]4[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]4)[o:14][c:15]3[cH:30][cH:29]2)[cH:28]1)=[O:26]>C1CCOC1.CO.[Na+].O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[c:20]([CH3:21])[cH:22][cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28]1)[cH:29][cH:30]2\"}",
"reactionStep": {
"id": "sa_28b69276576257352f007016",
"reactionHash": "049ccede2a8425dedd9cd17e9ddf0418d847ed3eddf02d78b9bb3d5f8e649777"
},
"children": [
{
"id": "11752",
"routeId": "sa_89a1ec345b1c1aea81b45213",
"moleculeId": "sa_28bb4ab28e065f2f871a160b",
"parentId": "11751",
"isLeaf": true,
"molecule": {
"id": "sa_28bb4ab28e065f2f871a160b",
"inchikey": "XUIOBHYIJWLBML-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)OC)ccc3C)cc12"
},
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)OC)ccc3C)cc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11753",
"routeId": "sa_89a1ec345b1c1aea81b45213",
"moleculeId": "sa_1efcdbb67ac1a4c73216bd08",
"parentId": "11750",
"isLeaf": false,
"molecule": {
"id": "sa_1efcdbb67ac1a4c73216bd08",
"inchikey": "UIJJNOYJCVUDLX-UHFFFAOYSA-N",
"smiles": "Cc1cnc(C2(N)CC2)o1"
},
"smiles": "Cc1cnc(C2(N)CC2)o1",
"reactionStepId": "sa_6185e45db08257c55aaed276",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120316126A1;1047;1311973\",\"rsmi\":\"Br[Mg][CH2:8][CH3:9].[CH3:1][c:2]1[cH:3][n:4][c:5]([C:6]#[N:7])[o:10]1>C1CCOC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.FB(F)F.[Na+].O.[Ti+4]>[CH3:1][c:2]1[cH:3][n:4][c:5]([C:6]2([NH2:7])[CH2:8][CH2:9]2)[o:10]1\"},\"mapped_reaction_smiles\":\"Br[Mg][CH2:8][CH3:9].[CH3:1][c:2]1[cH:3][n:4][c:5]([C:6]#[N:7])[o:10]1>C1CCOC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.FB(F)F.[Na+].O.[Ti+4]>[CH3:1][c:2]1[cH:3][n:4][c:5]([C:6]2([NH2:7])[CH2:8][CH2:9]2)[o:10]1\"}",
"reactionStep": {
"id": "sa_6185e45db08257c55aaed276",
"reactionHash": "5166fdc7aff13e38dead3eb73db929e9db043a1822c888f68b879f76197617d8"
},
"children": [
{
"id": "11754",
"routeId": "sa_89a1ec345b1c1aea81b45213",
"moleculeId": "sa_9089fbce5e453b0497ab9afe",
"parentId": "11753",
"isLeaf": true,
"molecule": {
"id": "sa_9089fbce5e453b0497ab9afe",
"inchikey": "OFYFJUOJQJZEFF-UHFFFAOYSA-N",
"smiles": "Cc1cnc(C#N)o1"
},
"smiles": "Cc1cnc(C#N)o1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11755",
"routeId": "sa_89a1ec345b1c1aea81b45213",
"moleculeId": "sa_9352c4a09e0df35beadf9522",
"parentId": "11753",
"isLeaf": true,
"molecule": {
"id": "sa_9352c4a09e0df35beadf9522",
"inchikey": "TWTWFMUQSOFTRN-UHFFFAOYSA-M",
"smiles": "C[CH2][Mg][Br]"
},
"smiles": "C[CH2][Mg][Br]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}