Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cnn(C)c1-c1cc(C(=O)N[C@@H](Cc2cccc(F)c2)CN2C(=O)c3ccccc3C2=O)sc1Cl
InChiKey
AEZCNFAGFSDRNO-SFHVURJKSA-N
Route Signature
c93c1e09ba4b398b57c97536f238f87c14b52cbc53e98f4cbc25a6a9cd45c8e1
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx08019nzfdd5r92uf7u",
"signature": "c93c1e09ba4b398b57c97536f238f87c14b52cbc53e98f4cbc25a6a9cd45c8e1",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzx08019mzfddveqrncm0",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01258",
"moleculeId": "a4r19sn9k7n7lijdh40fut7n",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "a4r19sn9k7n7lijdh40fut7n",
"inchikey": "AEZCNFAGFSDRNO-SFHVURJKSA-N",
"smiles": "Cc1cnn(C)c1-c1cc(C(=O)N[C@@H](Cc2cccc(F)c2)CN2C(=O)c3ccccc3C2=O)sc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx08019ozfddrtkqy6y6",
"routeId": "cmisbzx08019nzfdd5r92uf7u",
"moleculeId": "a4r19sn9k7n7lijdh40fut7n",
"parentId": null,
"reactionStepId": "d5azpl1k1hcc9trzeich4kzc",
"isLeaf": false,
"molecule": {
"id": "a4r19sn9k7n7lijdh40fut7n",
"inchikey": "AEZCNFAGFSDRNO-SFHVURJKSA-N",
"smiles": "Cc1cnn(C)c1-c1cc(C(=O)N[C@@H](Cc2cccc(F)c2)CN2C(=O)c3ccccc3C2=O)sc1Cl"
},
"reactionStep": {
"id": "d5azpl1k1hcc9trzeich4kzc",
"reactionHash": "417dc1f285cff9d435951edc88f584c98a14dff73dc1c7c6e6e19687802a847d",
"template": null,
"metadata": "{\"ID\":\"US20150152092A1;1920;1701236\",\"rsmi\":\"O[C:9]([c:8]1[s:7][c:5]([Cl:6])[c:4](-[c:3]2[c:2]([CH3:1])[cH:37][n:36][n:34]2[CH3:35])[cH:33]1)=[O:10].[NH2:11][C@@H:12]([CH2:13][c:14]1[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]1)[CH2:21][N:22]1[C:23](=[O:24])[c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]2[C:31]1=[O:32]>Br[P+](N1CCCC1)(N1CCCC1)N1CCCC1.CCN(C(C)C)C(C)C.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[c:3](-[c:4]2[c:5]([Cl:6])[s:7][c:8]([C:9](=[O:10])[NH:11][C@@H:12]([CH2:13][c:14]3[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]3)[CH2:21][N:22]3[C:23](=[O:24])[c:25]4[cH:26][cH:27][cH:28][cH:29][c:30]4[C:31]3=[O:32])[cH:33]2)[n:34]([CH3:35])[n:36][cH:37]1\"}"
},
"children": [
{
"id": "cmisbzx09019pzfdd5hpbirv9",
"routeId": "cmisbzx08019nzfdd5r92uf7u",
"moleculeId": "sucgohhye58cs5r28mrj5zjm",
"parentId": "cmisbzx08019ozfddrtkqy6y6",
"reactionStepId": "bjn9buf8208plrwdbn5zpr7a",
"isLeaf": false,
"molecule": {
"id": "sucgohhye58cs5r28mrj5zjm",
"inchikey": "ZUNSJLVMTGIATE-UHFFFAOYSA-N",
"smiles": "Cc1cnn(C)c1-c1cc(C(=O)O)sc1Cl"
},
"reactionStep": {
"id": "bjn9buf8208plrwdbn5zpr7a",
"reactionHash": "c58fb2e66a3e62040bd2b398e95f7da352c380610ea1658c4dcb95cdab35697c",
"template": null,
"metadata": "{\"ID\":\"US20150152092A1;1668;1701186\",\"rsmi\":\"C[O:11][C:9]([c:8]1[s:7][c:5]([Cl:6])[c:4](-[c:3]2[c:2]([CH3:1])[cH:16][n:15][n:13]2[CH3:14])[cH:12]1)=[O:10]>C1CCOC1.[Na+].O>[CH3:1][c:2]1[c:3](-[c:4]2[c:5]([Cl:6])[s:7][c:8]([C:9](=[O:10])[OH:11])[cH:12]2)[n:13]([CH3:14])[n:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisbzx09019rzfdd782uae1s",
"routeId": "cmisbzx08019nzfdd5r92uf7u",
"moleculeId": "qsjsgvy4c7ih4xkuzk89t8id",
"parentId": "cmisbzx09019pzfdd5hpbirv9",
"reactionStepId": "m72ohfp2y7qpf46eom2v7qub",
"isLeaf": false,
"molecule": {
"id": "qsjsgvy4c7ih4xkuzk89t8id",
"inchikey": "VNYLUUGCWVHQHW-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(-c2c(C)cnn2C)c(Cl)s1"
},
"reactionStep": {
"id": "m72ohfp2y7qpf46eom2v7qub",
"reactionHash": "8614ebaa6e3c939547024beeef00a89074008496644c7cf57c82a125f99fd9e8",
"template": null,
"metadata": "{\"ID\":\"US20150152092A1;1666;1701185\",\"rsmi\":\"Br[c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[s:17][c:15]1[Cl:16].CC1(C)OB([c:8]2[c:9]([CH3:10])[cH:11][n:12][n:13]2[CH3:14])OC1(C)C>C1COCCO1.CC(C)(C)[PH]([Pd][PH](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7](-[c:8]2[c:9]([CH3:10])[cH:11][n:12][n:13]2[CH3:14])[c:15]([Cl:16])[s:17]1\"}"
},
"children": [
{
"id": "cmisbzx09019szfdd5ogz16ai",
"routeId": "cmisbzx08019nzfdd5r92uf7u",
"moleculeId": "o7z4p4k9mwaooeaduhgeczvl",
"parentId": "cmisbzx09019rzfdd782uae1s",
"reactionStepId": "q9a930xst1ey7yic0q10ty1h",
"isLeaf": false,
"molecule": {
"id": "o7z4p4k9mwaooeaduhgeczvl",
"inchikey": "LVOXXQQWCWKTOM-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)c(Cl)s1"
},
"reactionStep": {
"id": "q9a930xst1ey7yic0q10ty1h",
"reactionHash": "addb6b1810bd2eae3f9484afca4a3dc3e18284a8042bcc8a7b11172d6128994e",
"template": null,
"metadata": "{\"ID\":\"US20150152092A1;1058;1701000\",\"rsmi\":\"Br[Br:8].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:9]([Cl:10])[s:11]1>ClC(Cl)Cl.[Al+3].Cl.Cl.Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[c:9]([Cl:10])[s:11]1\"}"
},
"children": [
{
"id": "cmisbzx09019uzfddkvbyqtxj",
"routeId": "cmisbzx08019nzfdd5r92uf7u",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisbzx09019szfdd5ogz16ai",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzx09019vzfddeyxvwap3",
"routeId": "cmisbzx08019nzfdd5r92uf7u",
"moleculeId": "dd7nfdluoegxay1ezqqym1yj",
"parentId": "cmisbzx09019szfdd5ogz16ai",
"reactionStepId": "se8zu3mwvn14bjq4az5lzyiu",
"isLeaf": false,
"molecule": {
"id": "dd7nfdluoegxay1ezqqym1yj",
"inchikey": "SQVGSFPLDUMEDG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cl)s1"
},
"reactionStep": {
"id": "se8zu3mwvn14bjq4az5lzyiu",
"reactionHash": "87bd14ff182cfba8e44496d6545c374f46fc04e52d1ac3060cadd5faedcac087",
"template": null,
"metadata": "{\"ID\":\"US20150152092A1;0759;1700945\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([Cl:9])[s:10]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([Cl:9])[s:10]1\"}"
},
"children": [
{
"id": "cmisbzx0a019yzfddjo8xa20z",
"routeId": "cmisbzx08019nzfdd5r92uf7u",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzx09019vzfddeyxvwap3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzx0a019zzfdd93aytqm8",
"routeId": "cmisbzx08019nzfdd5r92uf7u",
"moleculeId": "bzw4dp7y4kci2ogz1b27n92m",
"parentId": "cmisbzx09019vzfddeyxvwap3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bzw4dp7y4kci2ogz1b27n92m",
"inchikey": "QZLSBOVWPHXCLT-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Cl)s1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzx09019tzfddjmrhvniu",
"routeId": "cmisbzx08019nzfdd5r92uf7u",
"moleculeId": "b557xl7bl50md0ma6kbm855h",
"parentId": "cmisbzx09019rzfdd782uae1s",
"reactionStepId": "ukqgpqlbebl2xfm0z972rljz",
"isLeaf": false,
"molecule": {
"id": "b557xl7bl50md0ma6kbm855h",
"inchikey": "NOZSCXDKBYFTBH-UHFFFAOYSA-N",
"smiles": "Cc1cnn(C)c1B1OC(C)(C)C(C)(C)O1"
},
"reactionStep": {
"id": "ukqgpqlbebl2xfm0z972rljz",
"reactionHash": "30c3bb5d3076f043be9b398becfbc06a2dd92f03aede2b92f94ad8bec50bdd64",
"template": null,
"metadata": "{\"ID\":\"US20150152092A1;0682;1700936\",\"rsmi\":\"CC(C)O[B:4]1[O:5][C:6]([CH3:7])([CH3:8])[C:9]([CH3:10])([CH3:11])[O:12]1.[CH3:1][c:2]1[cH:3][n:13]([CH3:14])[n:15][cH:16]1>C1CCOC1.Cl.[Li]CCCC.N>[CH3:1][c:2]1[c:3]([B:4]2[O:5][C:6]([CH3:7])([CH3:8])[C:9]([CH3:10])([CH3:11])[O:12]2)[n:13]([CH3:14])[n:15][cH:16]1\"}"
},
"children": [
{
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"routeId": "cmisbzx08019nzfdd5r92uf7u",
"moleculeId": "d4f5z66c4n489ug0ou9bnvm0",
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"isLeaf": true,
"molecule": {
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"inchikey": "MRWWWZLJWNIEEJ-UHFFFAOYSA-N",
"smiles": "CC(C)OB1OC(C)(C)C(C)(C)O1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzx0a019xzfdd41fw49m1",
"routeId": "cmisbzx08019nzfdd5r92uf7u",
"moleculeId": "ml2d14mqcucpdqurfcih4672",
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"molecule": {
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"smiles": "Cc1cnn(C)c1"
},
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}
]
}
]
}
]
},
{
"id": "cmisbzx09019qzfddihc8lwyw",
"routeId": "cmisbzx08019nzfdd5r92uf7u",
"moleculeId": "iuvhl83ve7tz4xyhgdnigmfg",
"parentId": "cmisbzx08019ozfddrtkqy6y6",
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"isLeaf": true,
"molecule": {
"id": "iuvhl83ve7tz4xyhgdnigmfg",
"inchikey": "VMLDWVQVTSBBHQ-ZDUSSCGKSA-N",
"smiles": "N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O"
},
"reactionStep": null,
"children": []
}
]
}
}