Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(COc1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1)N1CCCC1
InChiKey
UBBGBSDPNOVFOX-UHFFFAOYSA-N
Route Content Hash
2d9a42ba3202bf4d25c8cc83e4ecc6c88e84fbab542c86362f3ea90b410329c0
Route Signature
e405dc87d3982cb10cbcb0c996ee20acc2bde3349b505d208f4782be5c4beade
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": "cmisc0a1o00li7qdd3oh2r1gd",
"signature": "e405dc87d3982cb10cbcb0c996ee20acc2bde3349b505d208f4782be5c4beade",
"contentHash": "2d9a42ba3202bf4d25c8cc83e4ecc6c88e84fbab542c86362f3ea90b410329c0",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a1o00lh7qddnfmvocmk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04149",
"moleculeId": "lojwzuct6ll0lsdn5p96egdr",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lojwzuct6ll0lsdn5p96egdr",
"inchikey": "UBBGBSDPNOVFOX-UHFFFAOYSA-N",
"smiles": "O=C(COc1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1)N1CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a1o00lj7qddhjoo1l5a",
"routeId": "cmisc0a1o00li7qdd3oh2r1gd",
"moleculeId": "lojwzuct6ll0lsdn5p96egdr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130324515A1;0462;1458637\",\"rsmi\":\"O=[CH:26][CH:12](Cl)[C:13]1([c:14]2[cH:15][cH:16][c:17]3[n:18][cH:19][cH:20][cH:21][c:22]3[cH:23]2)[CH2:24][CH2:25]1.[O:1]=[C:2]([CH2:3][O:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][n:11][c:28]([NH2:27])[n:29][cH:30]2)[cH:31][cH:32]1)[N:33]1[CH2:34][CH2:35][CH2:36][CH2:37]1>CC(C)O.CO>[O:1]=[C:2]([CH2:3][O:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][n:11]3[c:12]([C:13]4([c:14]5[cH:15][cH:16][c:17]6[n:18][cH:19][cH:20][cH:21][c:22]6[cH:23]5)[CH2:24][CH2:25]4)[cH:26][n:27][c:28]3[n:29][cH:30]2)[cH:31][cH:32]1)[N:33]1[CH2:34][CH2:35][CH2:36][CH2:37]1\"}",
"molecule": {
"id": "lojwzuct6ll0lsdn5p96egdr",
"inchikey": "UBBGBSDPNOVFOX-UHFFFAOYSA-N",
"smiles": "O=C(COc1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1)N1CCCC1"
},
"children": [
{
"id": "cmisc0a1p00lk7qdd07n3j7jk",
"routeId": "cmisc0a1o00li7qdd3oh2r1gd",
"moleculeId": "z4c9badaqzgsdgzt3obvcdui",
"parentId": "cmisc0a1o00lj7qddhjoo1l5a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130324515A1;0461;1458636\",\"rsmi\":\"Br[c:6]1[cH:7][cH:8][c:9]([O:10][CH2:11][C:12](=[O:13])[N:14]2[CH2:15][CH2:16][CH2:17][CH2:18]2)[cH:19][cH:20]1.CC1(C)OB([c:5]2[cH:4][n:3][c:2]([NH2:1])[n:22][cH:21]2)OC1(C)C>CCO.CCOC(C)=O.Cc1ccccc1.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][c:2]1[n:3][cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([O:10][CH2:11][C:12](=[O:13])[N:14]3[CH2:15][CH2:16][CH2:17][CH2:18]3)[cH:19][cH:20]2)[cH:21][n:22]1\"}",
"molecule": {
"id": "z4c9badaqzgsdgzt3obvcdui",
"inchikey": "HCMWMKSHSFTWIT-UHFFFAOYSA-N",
"smiles": "Nc1ncc(-c2ccc(OCC(=O)N3CCCC3)cc2)cn1"
},
"children": [
{
"id": "cmisc0a1p00lm7qddjta8vg98",
"routeId": "cmisc0a1o00li7qdd3oh2r1gd",
"moleculeId": "o29u1gi77xqh7j3yj1aaiz64",
"parentId": "cmisc0a1p00lk7qdd07n3j7jk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o29u1gi77xqh7j3yj1aaiz64",
"inchikey": "BPQVMIDUTRJYSC-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cnc(=N)[nH]c2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc0a1p00ln7qddjiflswj4",
"routeId": "cmisc0a1o00li7qdd3oh2r1gd",
"moleculeId": "kna10d67pwu2b9jsdnykic4f",
"parentId": "cmisc0a1p00lk7qdd07n3j7jk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130324515A1;0460;1458635\",\"rsmi\":\"O[C:2](=[O:1])[CH2:3][O:4][c:5]1[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]1.[NH:12]1[CH2:13][CH2:14][CH2:15][CH2:16]1>CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl>[O:1]=[C:2]([CH2:3][O:4][c:5]1[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]1)[N:12]1[CH2:13][CH2:14][CH2:15][CH2:16]1\"}",
"molecule": {
"id": "kna10d67pwu2b9jsdnykic4f",
"inchikey": "NSQYDVFUCBOCMD-UHFFFAOYSA-N",
"smiles": "O=C(COc1ccc(Br)cc1)N1CCCC1"
},
"children": [
{
"id": "cmisc0a1p00lo7qddo1rnnz59",
"routeId": "cmisc0a1o00li7qdd3oh2r1gd",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisc0a1p00ln7qddjiflswj4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
},
{
"id": "cmisc0a1p00lp7qdd2gmtfwqm",
"routeId": "cmisc0a1o00li7qdd3oh2r1gd",
"moleculeId": "wbz05aprsmf2iqm01951lp5x",
"parentId": "cmisc0a1p00ln7qddjiflswj4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wbz05aprsmf2iqm01951lp5x",
"inchikey": "SZEBGAQWWSUOHT-UHFFFAOYSA-N",
"smiles": "O=C(O)COc1ccc(Br)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a1p00ll7qdd0hfxjhd5",
"routeId": "cmisc0a1o00li7qdd3oh2r1gd",
"moleculeId": "jvedfcieqtjoo16bumnovmvu",
"parentId": "cmisc0a1o00lj7qddhjoo1l5a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jvedfcieqtjoo16bumnovmvu",
"inchikey": "TZAKHFGDILNCSO-UHFFFAOYSA-N",
"smiles": "O=CC(Cl)C1(c2ccc3ncccc3c2)CC1"
},
"children": []
}
]
}
}