Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cnc(O)c(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1
InChiKey
SXCVDCSPSCUUIL-UHFFFAOYSA-N
Route Content Hash
8b37b870bb29e09043ba4958c714c5d78b91c4b21ce6442881dbb1ba5117e84c
Route Signature
ef7073c23da8946929433246df003e64e15b749da8afdfb9e5783b27540afb69
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ftz00t2boddr5sfz47n",
"signature": "baa728fe008ff5e95b8f3a9f7c94685fca7316467aa8893a088294513d5a1e9d",
"contentHash": "3ed1efa5ac82eef82060709ce2c7130c734b9e046ba32d4c6d8f13f2988a2782",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0ftx00spbodd9nzlpv8t",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00692",
"moleculeId": "x0tj2moiph9l94t8r6j0k3qz",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "x0tj2moiph9l94t8r6j0k3qz",
"inchikey": "SXCVDCSPSCUUIL-UHFFFAOYSA-N",
"smiles": "Cc1cnc(O)c(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 6
},
"rootNode": {
"id": "cmisc0fu000t3boddeapilxgj",
"routeId": "cmisc0ftz00t2boddr5sfz47n",
"moleculeId": "x0tj2moiph9l94t8r6j0k3qz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166516A1;0525;1705734\",\"rsmi\":\"C[O:6][c:5]1[n:4][cH:3][c:2]([CH3:1])[cH:32][c:7]1-[c:8]1[n:9][c:10]([NH:11][C:12](=[O:13])[C:14]2([c:15]3[cH:16][c:17]4[c:18]([cH:19][cH:20]3)[O:21][C:22]([F:23])([F:24])[O:25]4)[CH2:26][CH2:27]2)[cH:28][cH:29][c:30]1[CH3:31]>CC#N.CCOC(C)=O.C[Si](C)(C)I.ClCCl>[CH3:1][c:2]1[cH:3][n:4][c:5]([OH:6])[c:7](-[c:8]2[n:9][c:10]([NH:11][C:12](=[O:13])[C:14]3([c:15]4[cH:16][c:17]5[c:18]([cH:19][cH:20]4)[O:21][C:22]([F:23])([F:24])[O:25]5)[CH2:26][CH2:27]3)[cH:28][cH:29][c:30]2[CH3:31])[cH:32]1\"}",
"molecule": {
"id": "x0tj2moiph9l94t8r6j0k3qz",
"inchikey": "SXCVDCSPSCUUIL-UHFFFAOYSA-N",
"smiles": "Cc1cnc(O)c(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1"
},
"children": [
{
"id": "cmisc0fu000t4boddwrld3wwq",
"routeId": "cmisc0ftz00t2boddr5sfz47n",
"moleculeId": "qyg7lq5yyhazs1xdl9rsqy6y",
"parentId": "cmisc0fu000t3boddeapilxgj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166516A1;0495;1705719\",\"rsmi\":\"CC1(C)OB([c:9]2[c:3]([O:2][CH3:1])[n:4][cH:5][c:6]([CH3:7])[cH:8]2)OC1(C)C.Cl[c:10]1[n:11][c:12]([NH:13][C:14](=[O:15])[C:16]2([c:17]3[cH:18][c:19]4[c:20]([cH:21][cH:22]3)[O:23][C:24]([F:25])([F:26])[O:27]4)[CH2:28][CH2:29]2)[cH:30][cH:31][c:32]1[CH3:33]>CCOC(C)=O.COCCOC.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([CH3:7])[cH:8][c:9]1-[c:10]1[n:11][c:12]([NH:13][C:14](=[O:15])[C:16]2([c:17]3[cH:18][c:19]4[c:20]([cH:21][cH:22]3)[O:23][C:24]([F:25])([F:26])[O:27]4)[CH2:28][CH2:29]2)[cH:30][cH:31][c:32]1[CH3:33]\"}",
"molecule": {
"id": "qyg7lq5yyhazs1xdl9rsqy6y",
"inchikey": "BPJQBRNQTRLMIK-UHFFFAOYSA-N",
"smiles": "COc1ncc(C)cc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C"
},
"children": [
{
"id": "cmisc0fu000t5boddt4zd8vza",
"routeId": "cmisc0ftz00t2boddr5sfz47n",
"moleculeId": "pgoda3s85mirbjsm535mhsx4",
"parentId": "cmisc0fu000t4boddwrld3wwq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166516A1;0445;1705696\",\"rsmi\":\"Br[c:9]1[c:3]([O:2][CH3:1])[n:4][cH:5][c:6]([CH3:7])[cH:8]1.CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([CH3:7])[cH:8][c:9]1[B:10]1[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]1\"}",
"molecule": {
"id": "pgoda3s85mirbjsm535mhsx4",
"inchikey": "BMIBJCFFZPYJHF-UHFFFAOYSA-N",
"smiles": "COc1ncc(C)cc1B1OC(C)(C)C(C)(C)O1"
},
"children": [
{
"id": "cmisc0fu000t7bodd5dddd7rh",
"routeId": "cmisc0ftz00t2boddr5sfz47n",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc0fu000t5boddt4zd8vza",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc0fu000t8bodd6814zwpi",
"routeId": "cmisc0ftz00t2boddr5sfz47n",
"moleculeId": "ziivgudx1igtudr9a4q4spl1",
"parentId": "cmisc0fu000t5boddt4zd8vza",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ziivgudx1igtudr9a4q4spl1",
"inchikey": "NDKLQBZACYGWAZ-UHFFFAOYSA-N",
"smiles": "COc1ncc(C)cc1Br"
},
"children": []
}
]
},
{
"id": "cmisc0fu000t6boddieg56iuf",
"routeId": "cmisc0ftz00t2boddr5sfz47n",
"moleculeId": "se7clwr0isj7c13l79y2c094",
"parentId": "cmisc0fu000t4boddwrld3wwq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166516A1;0421;1705685\",\"rsmi\":\"Cl[C:8](=[O:9])[C:10]1([c:11]2[cH:12][c:13]3[c:14]([cH:15][cH:16]2)[O:17][C:18]([F:19])([F:20])[O:21]3)[CH2:22][CH2:23]1.[CH3:1][c:2]1[c:3]([Cl:4])[n:5][c:6]([NH2:7])[cH:24][cH:25]1>CCN(CC)CC.ClCCl>[CH3:1][c:2]1[c:3]([Cl:4])[n:5][c:6]([NH:7][C:8](=[O:9])[C:10]2([c:11]3[cH:12][c:13]4[c:14]([cH:15][cH:16]3)[O:17][C:18]([F:19])([F:20])[O:21]4)[CH2:22][CH2:23]2)[cH:24][cH:25]1\"}",
"molecule": {
"id": "se7clwr0isj7c13l79y2c094",
"inchikey": "LDGZMPDLIYSAFD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl"
},
"children": [
{
"id": "cmisc0fu100t9bodda43wdxfd",
"routeId": "cmisc0ftz00t2boddr5sfz47n",
"moleculeId": "y0u7d1dryh6rl3hcpcgpo7zt",
"parentId": "cmisc0fu000t6boddieg56iuf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y0u7d1dryh6rl3hcpcgpo7zt",
"inchikey": "KPZRCZMNXPBHEH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)nc1Cl"
},
"children": []
},
{
"id": "cmisc0fu100taboddcy7a9omh",
"routeId": "cmisc0ftz00t2boddr5sfz47n",
"moleculeId": "nxs5273sg2ads85b35laayx1",
"parentId": "cmisc0fu000t6boddieg56iuf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166516A1;0420;1705684\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[C:4]1([c:5]2[cH:6][c:7]3[c:8]([cH:9][cH:10]2)[O:11][C:12]([F:13])([F:14])[O:15]3)[CH2:16][CH2:17]1>CN(C)C=O>[O:1]=[C:2]([Cl:3])[C:4]1([c:5]2[cH:6][c:7]3[c:8]([cH:9][cH:10]2)[O:11][C:12]([F:13])([F:14])[O:15]3)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "nxs5273sg2ads85b35laayx1",
"inchikey": "FVNYSBKXILOVTD-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1"
},
"children": [
{
"id": "cmisc0fu100tbboddb77ozzsu",
"routeId": "cmisc0ftz00t2boddr5sfz47n",
"moleculeId": "rb70wol4embjob10f6r0tbsa",
"parentId": "cmisc0fu100taboddcy7a9omh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rb70wol4embjob10f6r0tbsa",
"inchikey": "IELWGOUPQRHXLS-UHFFFAOYSA-N",
"smiles": "O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1"
},
"children": []
},
{
"id": "cmisc0fu100tcbodd00ps1g9x",
"routeId": "cmisc0ftz00t2boddr5sfz47n",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0fu100taboddcy7a9omh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}