Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)c2ccccc2-c2ccc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(-c4cccc5c4sc4ccccc45)c3)cc21
InChiKey
RKHLHRPLFDDVIH-UHFFFAOYSA-N
Route Content Hash
336208300f9b310027556a1caba4545429f758b766bddb4ad568eeb2e61025b8
Route Signature
bdc5cde103d232f1363a728b33b448561be97d2f19a7463bf2dcc0660eaeb05f
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzz8017g19dd37r60vi3",
"signature": "bdc5cde103d232f1363a728b33b448561be97d2f19a7463bf2dcc0660eaeb05f",
"contentHash": "336208300f9b310027556a1caba4545429f758b766bddb4ad568eeb2e61025b8",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cw500rfa8ddptqnkppg",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07600",
"moleculeId": "pb0rhfd2ctyfw81qh9evibpx",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pb0rhfd2ctyfw81qh9evibpx",
"inchikey": "RKHLHRPLFDDVIH-UHFFFAOYSA-N",
"smiles": "CC1(C)c2ccccc2-c2ccc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(-c4cccc5c4sc4ccccc45)c3)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzz9017h19dd9vdkxj0x",
"routeId": "cmisbzzz8017g19dd37r60vi3",
"moleculeId": "pb0rhfd2ctyfw81qh9evibpx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160028021A1;0228;1829894\",\"rsmi\":\"CC1(C)OB([B:17]2[O:18][C:19]([CH3:20])([CH3:21])[C:22]([CH3:23])([CH3:24])[O:25]2)OC1(C)C.Cl[c:16]1[cH:15][c:14](-[c:13]2[cH:12][c:11]3[c:10]([cH:43][cH:42]2)-[c:9]2[c:4]([cH:5][cH:6][cH:7][cH:8]2)[C:2]3([CH3:1])[CH3:3])[cH:41][c:27](-[c:28]2[cH:29][cH:30][cH:31][c:32]3[c:33]2[s:34][c:35]2[c:36]3[cH:37][cH:38][cH:39][cH:40]2)[cH:26]1>C1COCCO1.CC(=O)O.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[K+].[Pd].[Pd]>[CH3:1][C:2]1([CH3:3])[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2-[c:10]2[c:11]1[cH:12][c:13](-[c:14]1[cH:15][c:16]([B:17]3[O:18][C:19]([CH3:20])([CH3:21])[C:22]([CH3:23])([CH3:24])[O:25]3)[cH:26][c:27](-[c:28]3[cH:29][cH:30][cH:31][c:32]4[c:33]3[s:34][c:35]3[c:36]4[cH:37][cH:38][cH:39][cH:40]3)[cH:41]1)[cH:42][cH:43]2\"}",
"molecule": {
"id": "pb0rhfd2ctyfw81qh9evibpx",
"inchikey": "RKHLHRPLFDDVIH-UHFFFAOYSA-N",
"smiles": "CC1(C)c2ccccc2-c2ccc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(-c4cccc5c4sc4ccccc45)c3)cc21"
},
"children": [
{
"id": "cmisbzzz9017i19ddmr99pepo",
"routeId": "cmisbzzz8017g19dd37r60vi3",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzzz9017h19dd9vdkxj0x",
"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": "cmisbzzz9017j19ddblcf5ugo",
"routeId": "cmisbzzz8017g19dd37r60vi3",
"moleculeId": "g0whh11zxrufqurmmpqcnsnd",
"parentId": "cmisbzzz9017h19dd9vdkxj0x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160028021A1;0226;1829893\",\"rsmi\":\"Br[c:16]1[cH:15][c:14](-[c:13]2[cH:12][c:11]3[c:10]([cH:35][cH:34]2)-[c:9]2[c:4]([cH:5][cH:6][cH:7][cH:8]2)[C:2]3([CH3:1])[CH3:3])[cH:33][c:31]([Cl:32])[cH:30]1.OB(O)[c:17]1[cH:18][cH:19][cH:20][c:21]2[c:22]1[s:23][c:24]1[c:25]2[cH:26][cH:27][cH:28][cH:29]1>COCCOC.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([CH3:3])[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2-[c:10]2[c:11]1[cH:12][c:13](-[c:14]1[cH:15][c:16](-[c:17]3[cH:18][cH:19][cH:20][c:21]4[c:22]3[s:23][c:24]3[c:25]4[cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([Cl:32])[cH:33]1)[cH:34][cH:35]2\"}",
"molecule": {
"id": "g0whh11zxrufqurmmpqcnsnd",
"inchikey": "OWMKOTOGMBOOFM-UHFFFAOYSA-N",
"smiles": "CC1(C)c2ccccc2-c2ccc(-c3cc(Cl)cc(-c4cccc5c4sc4ccccc45)c3)cc21"
},
"children": [
{
"id": "cmisbzzz9017k19ddc1baka0z",
"routeId": "cmisbzzz8017g19dd37r60vi3",
"moleculeId": "l5e6gi0gk3jptmo9maz1l6w5",
"parentId": "cmisbzzz9017j19ddblcf5ugo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160028021A1;0224;1829892\",\"rsmi\":\"Br[c:14]1[cH:15][c:16]([Br:17])[cH:18][c:19]([Cl:20])[cH:21]1.OB(O)[c:13]1[cH:12][c:11]2[c:10]([cH:23][cH:22]1)-[c:9]1[c:4]([cH:5][cH:6][cH:7][cH:8]1)[C:2]2([CH3:1])[CH3:3]>Cc1ccccc1.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([CH3:3])[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2-[c:10]2[c:11]1[cH:12][c:13](-[c:14]1[cH:15][c:16]([Br:17])[cH:18][c:19]([Cl:20])[cH:21]1)[cH:22][cH:23]2\"}",
"molecule": {
"id": "l5e6gi0gk3jptmo9maz1l6w5",
"inchikey": "RLMXQZYWLSTOBA-UHFFFAOYSA-N",
"smiles": "CC1(C)c2ccccc2-c2ccc(-c3cc(Cl)cc(Br)c3)cc21"
},
"children": [
{
"id": "cmisbzzza017m19dd366wjebf",
"routeId": "cmisbzzz8017g19dd37r60vi3",
"moleculeId": "fcdzjmhoyl8f1fa4mtti6zzh",
"parentId": "cmisbzzz9017k19ddc1baka0z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fcdzjmhoyl8f1fa4mtti6zzh",
"inchikey": "DMDPAJOXRYGXCB-UHFFFAOYSA-N",
"smiles": "CC1(C)c2ccccc2-c2ccc(B(O)O)cc21"
},
"children": []
},
{
"id": "cmisbzzza017n19dddt38ozxk",
"routeId": "cmisbzzz8017g19dd37r60vi3",
"moleculeId": "wm4te6frhsn2jx7s8s3f6jlr",
"parentId": "cmisbzzz9017k19ddc1baka0z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wm4te6frhsn2jx7s8s3f6jlr",
"inchikey": "FNKCOUREFBNNHG-UHFFFAOYSA-N",
"smiles": "Clc1cc(Br)cc(Br)c1"
},
"children": []
}
]
},
{
"id": "cmisbzzza017l19ddjcxte7l1",
"routeId": "cmisbzzz8017g19dd37r60vi3",
"moleculeId": "i7ecoz23en8njid8w2v9uuc6",
"parentId": "cmisbzzz9017j19ddblcf5ugo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i7ecoz23en8njid8w2v9uuc6",
"inchikey": "GOXNHPQCCUVWRO-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc2c1sc1ccccc12"
},
"children": []
}
]
}
]
}
}