Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(B(O)O)ccc1[C@H](CO)CF
InChiKey
PXXKJJGMUBKSGK-QMMMGPOBSA-N
Route Signature
ef42a5f3847892e08fc428922ed37da75b0b142c61f5397e6ce7eafbff17b557
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ajn02f07qddlru88798",
"signature": "ef42a5f3847892e08fc428922ed37da75b0b142c61f5397e6ce7eafbff17b557",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ajn02ez7qddar48e0mk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01926",
"moleculeId": "bhve4d3hxgclvv6ellr97np9",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bhve4d3hxgclvv6ellr97np9",
"inchikey": "PXXKJJGMUBKSGK-QMMMGPOBSA-N",
"smiles": "Cc1cc(B(O)O)ccc1[C@H](CO)CF"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ajo02f17qddwo8uoy6j",
"routeId": "cmisc0ajn02f07qddlru88798",
"moleculeId": "bhve4d3hxgclvv6ellr97np9",
"parentId": null,
"reactionStepId": "sizzykvqn0y27ijef4r6lyp3",
"isLeaf": false,
"molecule": {
"id": "bhve4d3hxgclvv6ellr97np9",
"inchikey": "PXXKJJGMUBKSGK-QMMMGPOBSA-N",
"smiles": "Cc1cc(B(O)O)ccc1[C@H](CO)CF"
},
"reactionStep": {
"id": "sizzykvqn0y27ijef4r6lyp3",
"reactionHash": "5f7fc65e9d3b34e43153a7bcda28d91ac6470d9f34ef4ba83ab5e98018a75f32",
"template": null,
"metadata": "{\"ID\":\"US20150148313A1;0544;1695421\",\"rsmi\":\"c1ccc(C[O:6][CH2:5][C@@H:4]([c:3]2[c:2]([CH3:1])[cH:15][c:11]([B:12]([OH:13])[OH:14])[cH:10][cH:9]2)[CH2:7][F:8])cc1>CO.[Pd]>[CH3:1][c:2]1[c:3]([C@H:4]([CH2:5][OH:6])[CH2:7][F:8])[cH:9][cH:10][c:11]([B:12]([OH:13])[OH:14])[cH:15]1\"}"
},
"children": [
{
"id": "cmisc0ajo02f27qddi0i8loxy",
"routeId": "cmisc0ajn02f07qddlru88798",
"moleculeId": "iqlz3zgd5zddarg9z0yvb2tj",
"parentId": "cmisc0ajo02f17qddwo8uoy6j",
"reactionStepId": "g3kc71pgpngy9jlcr75vazpc",
"isLeaf": false,
"molecule": {
"id": "iqlz3zgd5zddarg9z0yvb2tj",
"inchikey": "GIDZJYKWWZTWIB-HNNXBMFYSA-N",
"smiles": "Cc1cc(B(O)O)ccc1[C@@H](CF)COCc1ccccc1"
},
"reactionStep": {
"id": "g3kc71pgpngy9jlcr75vazpc",
"reactionHash": "e26b27ad7ba54848e10ff3c5493321d8c224038064324ac1fd57a82a7fce8af5",
"template": null,
"metadata": "{\"ID\":\"US20150148313A1;0542;1695420\",\"rsmi\":\"Br[c:18]1[cH:17][cH:16][c:3]([C@@H:4]([CH2:5][F:6])[CH2:7][O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:2]([CH3:1])[cH:22]1.CO[B:19]([O:20]C)[O:21]C>C1CCOC1.CCOC(C)=O.Cl.[Li]CCCC>[CH3:1][c:2]1[c:3]([C@@H:4]([CH2:5][F:6])[CH2:7][O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17][c:18]([B:19]([OH:20])[OH:21])[cH:22]1\"}"
},
"children": [
{
"id": "cmisc0ajo02f37qdd4hp5sk5x",
"routeId": "cmisc0ajn02f07qddlru88798",
"moleculeId": "akho0d8fx632y5ypnou3jsp2",
"parentId": "cmisc0ajo02f27qddi0i8loxy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "akho0d8fx632y5ypnou3jsp2",
"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0ajp02f47qddlg0fir0h",
"routeId": "cmisc0ajn02f07qddlru88798",
"moleculeId": "c9f04gk9ly3q1u6i0erv3dw2",
"parentId": "cmisc0ajo02f27qddi0i8loxy",
"reactionStepId": "yasx3255wzuacffl2pbj1fnw",
"isLeaf": false,
"molecule": {
"id": "c9f04gk9ly3q1u6i0erv3dw2",
"inchikey": "OGKSZFWTSOEVOI-HNNXBMFYSA-N",
"smiles": "Cc1cc(Br)ccc1[C@@H](CF)COCc1ccccc1"
},
"reactionStep": {
"id": "yasx3255wzuacffl2pbj1fnw",
"reactionHash": "327a5dcc117e95c2a22613ef3b46ca09ce9a3cf3f82d2907848bb683995823e8",
"template": null,
"metadata": "{\"ID\":\"US20150148313A1;0540;1695419\",\"rsmi\":\"CS(=O)(=O)O[CH2:5][C@H:4]([c:3]1[c:2]([CH3:1])[cH:20][c:18]([Br:19])[cH:17][cH:16]1)[CH2:7][O:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[FH:6]>CC(C)(C)O.CCCC[N+](CCCC)(CCCC)CCCC.CCOCC>[CH3:1][c:2]1[c:3]([C@@H:4]([CH2:5][F:6])[CH2:7][O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17][c:18]([Br:19])[cH:20]1\"}"
},
"children": [
{
"id": "cmisc0ajp02f57qddok0m5qnd",
"routeId": "cmisc0ajn02f07qddlru88798",
"moleculeId": "ukgqfc4axvq4u14acz9pb55h",
"parentId": "cmisc0ajp02f47qddlg0fir0h",
"reactionStepId": "afe7hvys3kk3qz9nh43rt61g",
"isLeaf": false,
"molecule": {
"id": "ukgqfc4axvq4u14acz9pb55h",
"inchikey": "PUENKYMFUNURKP-MRXNPFEDSA-N",
"smiles": "Cc1cc(Br)ccc1[C@H](COCc1ccccc1)COS(C)(=O)=O"
},
"reactionStep": {
"id": "afe7hvys3kk3qz9nh43rt61g",
"reactionHash": "1067052735057d8f7c893881c46ecb535ff53da624d251c00e167983101f2767",
"template": null,
"metadata": "{\"ID\":\"US20150148313A1;0538;1695418\",\"rsmi\":\"Cl[S:16]([CH3:17])(=[O:18])=[O:19].[CH3:1][c:2]1[c:3]([C@H:4]([CH2:5][O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14][OH:15])[cH:20][cH:21][c:22]([Br:23])[cH:24]1>CCN(CC)CC.ClCCl>[CH3:1][c:2]1[c:3]([C@H:4]([CH2:5][O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14][O:15][S:16]([CH3:17])(=[O:18])=[O:19])[cH:20][cH:21][c:22]([Br:23])[cH:24]1\"}"
},
"children": [
{
"id": "cmisc0ajp02f77qdd3ov232lb",
"routeId": "cmisc0ajn02f07qddlru88798",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0ajp02f57qddok0m5qnd",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0ajp02f87qddn8az7swb",
"routeId": "cmisc0ajn02f07qddlru88798",
"moleculeId": "x4gzymib6207zbbd77ktmavw",
"parentId": "cmisc0ajp02f57qddok0m5qnd",
"reactionStepId": "qm6l00nxjizjx1t1xh2ssqwk",
"isLeaf": false,
"molecule": {
"id": "x4gzymib6207zbbd77ktmavw",
"inchikey": "SGBRSUANLAKSDT-HNNXBMFYSA-N",
"smiles": "Cc1cc(Br)ccc1[C@@H](CO)COCc1ccccc1"
},
"reactionStep": {
"id": "qm6l00nxjizjx1t1xh2ssqwk",
"reactionHash": "83d029a800eef8be87f1505aaff60006dc8eeda0087343100d07e17d29ae289c",
"template": null,
"metadata": "{\"ID\":\"US20150148313A1;0441;1695395\",\"rsmi\":\"O=[C:5]([C@H:4]([c:3]1[c:2]([CH3:1])[cH:20][c:18]([Br:19])[cH:17][cH:16]1)[CH2:7][O:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1)[OH:6]>C1CCOC1.CCOC(=O)Cl.CN1CCOCC1.CO.B.[Na+]>[CH3:1][c:2]1[c:3]([C@@H:4]([CH2:5][OH:6])[CH2:7][O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17][c:18]([Br:19])[cH:20]1\"}"
},
"children": [
{
"id": "cmisc0ajp02f97qddiwfuz0d8",
"routeId": "cmisc0ajn02f07qddlru88798",
"moleculeId": "gu6tymt96y0dyv4jdybmbode",
"parentId": "cmisc0ajp02f87qddn8az7swb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gu6tymt96y0dyv4jdybmbode",
"inchikey": "URIODONAJOINHH-INIZCTEOSA-N",
"smiles": "Cc1cc(Br)ccc1[C@H](COCc1ccccc1)C(=O)O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0ajp02f67qdd5t9039ot",
"routeId": "cmisc0ajn02f07qddlru88798",
"moleculeId": "ggcqle6ngrzk5t8kt4siakzv",
"parentId": "cmisc0ajp02f47qddlg0fir0h",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ggcqle6ngrzk5t8kt4siakzv",
"inchikey": "KRHYYFGTRYWZRS-UHFFFAOYSA-N",
"smiles": "F"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}