Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CCCn1c(=O)[nH]c2cc(C=O)ccc21)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1
InChiKey
BMKBQSQTEAIPHV-MEMLXQNLSA-N
Route Content Hash
b2c2b70e0774c12e4ae4ba7cf26ecb6388035c637758d69ca58f02cb7432ed92
Route Signature
265e2b574b930518e44c3b569882ee53837f62535cdaa8a4f6f0c00b21c6479b
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07t7010h5iddeuuffpfb",
"signature": "265e2b574b930518e44c3b569882ee53837f62535cdaa8a4f6f0c00b21c6479b",
"contentHash": "b2c2b70e0774c12e4ae4ba7cf26ecb6388035c637758d69ca58f02cb7432ed92",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07t7010g5idd6iqg8xpl",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07769",
"moleculeId": "me1nhv9pgnc1tpjei4y8sinf",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "me1nhv9pgnc1tpjei4y8sinf",
"inchikey": "BMKBQSQTEAIPHV-MEMLXQNLSA-N",
"smiles": "CN(CCCn1c(=O)[nH]c2cc(C=O)ccc21)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07t7010i5idd58s0uaf1",
"routeId": "cmisc07t7010h5iddeuuffpfb",
"moleculeId": "me1nhv9pgnc1tpjei4y8sinf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160200718A1;0299;1907456\",\"rsmi\":\"Br[CH2:3][CH2:4][CH2:5][n:6]1[c:7](=[O:8])[nH:9][c:10]2[c:11]1[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17]2.[CH3:1][NH:2][C@H:18]1[CH2:19][CH2:20][C@H:21]([O:22][C:23](=[O:24])[C:25]([OH:26])([c:27]2[cH:28][cH:29][cH:30][s:31]2)[c:32]2[cH:33][cH:34][cH:35][s:36]2)[CH2:37][CH2:38]1>C1CCOC1.CC#N.CCN(CC)CC>[CH3:1][N:2]([CH2:3][CH2:4][CH2:5][n:6]1[c:7](=[O:8])[nH:9][c:10]2[c:11]1[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17]2)[C@H:18]1[CH2:19][CH2:20][C@H:21]([O:22][C:23](=[O:24])[C:25]([OH:26])([c:27]2[cH:28][cH:29][cH:30][s:31]2)[c:32]2[cH:33][cH:34][cH:35][s:36]2)[CH2:37][CH2:38]1\"}",
"molecule": {
"id": "me1nhv9pgnc1tpjei4y8sinf",
"inchikey": "BMKBQSQTEAIPHV-MEMLXQNLSA-N",
"smiles": "CN(CCCn1c(=O)[nH]c2cc(C=O)ccc21)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1"
},
"children": [
{
"id": "cmisc07t8010j5iddphxff3g8",
"routeId": "cmisc07t7010h5iddeuuffpfb",
"moleculeId": "x2c9tnj1usmek5976ops0f3f",
"parentId": "cmisc07t7010i5idd58s0uaf1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160200718A1;0283;1907448\",\"rsmi\":\"CC(C)(C)OC(=O)[N:2]([CH3:1])[C@H:3]1[CH2:4][CH2:5][C@H:6]([O:7][C:8](=[O:9])[C:10]([OH:11])([c:12]2[cH:13][cH:14][cH:15][s:16]2)[c:17]2[cH:18][cH:19][cH:20][s:21]2)[CH2:22][CH2:23]1>C1COCCO1.Cl>[CH3:1][NH:2][C@H:3]1[CH2:4][CH2:5][C@H:6]([O:7][C:8](=[O:9])[C:10]([OH:11])([c:12]2[cH:13][cH:14][cH:15][s:16]2)[c:17]2[cH:18][cH:19][cH:20][s:21]2)[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "x2c9tnj1usmek5976ops0f3f",
"inchikey": "FTBORYLQQPHVQD-JOCQHMNTSA-N",
"smiles": "CN[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1"
},
"children": [
{
"id": "cmisc07t8010l5iddysue2qfs",
"routeId": "cmisc07t7010h5iddeuuffpfb",
"moleculeId": "x9srwr2ldhqjkk49s9utjbjk",
"parentId": "cmisc07t8010j5iddphxff3g8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160200718A1;0281;1907447\",\"rsmi\":\"CO[C:15](=[O:16])[C:17]([OH:18])([c:19]1[cH:20][cH:21][cH:22][s:23]1)[c:24]1[cH:25][cH:26][cH:27][s:28]1.[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[C@H:10]1[CH2:11][CH2:12][C@H:13]([OH:14])[CH2:29][CH2:30]1>Cc1ccccc1.[HH].[Na+]>[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[C@H:10]1[CH2:11][CH2:12][C@H:13]([O:14][C:15](=[O:16])[C:17]([OH:18])([c:19]2[cH:20][cH:21][cH:22][s:23]2)[c:24]2[cH:25][cH:26][cH:27][s:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
"id": "x9srwr2ldhqjkk49s9utjbjk",
"inchikey": "QBAVSWZUPQNPHY-WKILWMFISA-N",
"smiles": "CN(C(=O)OC(C)(C)C)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1"
},
"children": [
{
"id": "cmisc07t8010o5iddeg29z2ic",
"routeId": "cmisc07t7010h5iddeuuffpfb",
"moleculeId": "eznjp2ko8xhsmruyb0gb6glk",
"parentId": "cmisc07t8010l5iddysue2qfs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eznjp2ko8xhsmruyb0gb6glk",
"inchikey": "UJHKURDWYJBHPD-MGCOHNPYSA-N",
"smiles": "CN(C(=O)OC(C)(C)C)[C@H]1CC[C@H](O)CC1"
},
"children": []
},
{
"id": "cmisc07t8010p5iddc40ecwky",
"routeId": "cmisc07t7010h5iddeuuffpfb",
"moleculeId": "dwg8ykt39bdrl054bq4wygt7",
"parentId": "cmisc07t8010l5iddysue2qfs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwg8ykt39bdrl054bq4wygt7",
"inchikey": "SYHWYWHVEQQDMO-UHFFFAOYSA-N",
"smiles": "COC(=O)C(O)(c1cccs1)c1cccs1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07t8010k5iddgtqo6bn5",
"routeId": "cmisc07t7010h5iddeuuffpfb",
"moleculeId": "tco2uuyou8amlvxl0lmzrwnv",
"parentId": "cmisc07t7010i5idd58s0uaf1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160200718A1;0298;1907455\",\"rsmi\":\"BrC(Br)(Br)[Br:13].O[CH2:12][CH2:11][CH2:10][n:9]1[c:6]2[c:5]([cH:4][c:3]([CH:2]=[O:1])[cH:8][cH:7]2)[nH:16][c:14]1=[O:15]>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[O:1]=[CH:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[n:9]([CH2:10][CH2:11][CH2:12][Br:13])[c:14](=[O:15])[nH:16]2\"}",
"molecule": {
"id": "tco2uuyou8amlvxl0lmzrwnv",
"inchikey": "NJOYFLDRLXEVDK-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2c(c1)[nH]c(=O)n2CCCBr"
},
"children": [
{
"id": "cmisc07t8010m5idd61os0id0",
"routeId": "cmisc07t7010h5iddeuuffpfb",
"moleculeId": "gqpjuc094lyi4ogtblhkjyxy",
"parentId": "cmisc07t8010k5iddgtqo6bn5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gqpjuc094lyi4ogtblhkjyxy",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"children": []
},
{
"id": "cmisc07t8010n5iddcm39a5d2",
"routeId": "cmisc07t7010h5iddeuuffpfb",
"moleculeId": "av8tig6ee5thpp6ji81tidbt",
"parentId": "cmisc07t8010k5iddgtqo6bn5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "av8tig6ee5thpp6ji81tidbt",
"inchikey": "VAVRKWPUPJWATP-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2c(c1)[nH]c(=O)n2CCCO"
},
"children": []
}
]
}
]
}
}