Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)Cc2sc(C(=O)Nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3F)cc2C1O
InChiKey
WRLPAQTZVUOVTR-UHFFFAOYSA-N
Route Content Hash
d575c79a4aedbe5eb52ec20a7aa23fdec463bd17c0aaa45062892bcf3bad0deb
Route Signature
a5d8e0a1f8cfacb09ebbcdaa4b876a8e8a39d9c1698ca7ff829b46218e4131ee
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": "cmisc07wg01d55idduw5yqf36",
"signature": "a5d8e0a1f8cfacb09ebbcdaa4b876a8e8a39d9c1698ca7ff829b46218e4131ee",
"contentHash": "d575c79a4aedbe5eb52ec20a7aa23fdec463bd17c0aaa45062892bcf3bad0deb",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07wg01d45iddpart7uux",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05008",
"moleculeId": "ixkpbx98h61e3tkx4mw1s23u",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ixkpbx98h61e3tkx4mw1s23u",
"inchikey": "WRLPAQTZVUOVTR-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2sc(C(=O)Nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3F)cc2C1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07wh01d65iddrjciy0x4",
"routeId": "cmisc07wg01d55idduw5yqf36",
"moleculeId": "ixkpbx98h61e3tkx4mw1s23u",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08598174B2;0801;1399130\",\"rsmi\":\"[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[c:6]([cH:7][c:8]([C:9](=[O:10])[NH:11][c:12]3[c:13]([F:14])[cH:15][cH:16][c:17]([B:18]4[O:19][C:20]([CH3:21])([CH3:22])[C:23]([CH3:24])([CH3:25])[O:26]4)[cH:27]3)[s:28]2)[C:29]1=[O:30]>CC(=O)O.CCO.B.[Na+]>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[c:6]([cH:7][c:8]([C:9](=[O:10])[NH:11][c:12]3[c:13]([F:14])[cH:15][cH:16][c:17]([B:18]4[O:19][C:20]([CH3:21])([CH3:22])[C:23]([CH3:24])([CH3:25])[O:26]4)[cH:27]3)[s:28]2)[CH:29]1[OH:30]\"}",
"molecule": {
"id": "ixkpbx98h61e3tkx4mw1s23u",
"inchikey": "WRLPAQTZVUOVTR-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2sc(C(=O)Nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3F)cc2C1O"
},
"children": [
{
"id": "cmisc07wh01d75iddahjt4c9y",
"routeId": "cmisc07wg01d55idduw5yqf36",
"moleculeId": "ryuzt3s2kvqhpr1cosqwc6c3",
"parentId": "cmisc07wh01d65iddrjciy0x4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08598174B2;0800;1399129\",\"rsmi\":\"O[C:9]([c:8]1[cH:7][c:6]2[c:5]([s:28]1)[CH2:4][C:2]([CH3:1])([CH3:3])[C:29]2=[O:30])=[O:10].[NH2:11][c:12]1[c:13]([F:14])[cH:15][cH:16][c:17]([B:18]2[O:19][C:20]([CH3:21])([CH3:22])[C:23]([CH3:24])([CH3:25])[O:26]2)[cH:27]1>ClCCl.c1ccncc1>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[c:6]([cH:7][c:8]([C:9](=[O:10])[NH:11][c:12]3[c:13]([F:14])[cH:15][cH:16][c:17]([B:18]4[O:19][C:20]([CH3:21])([CH3:22])[C:23]([CH3:24])([CH3:25])[O:26]4)[cH:27]3)[s:28]2)[C:29]1=[O:30]\"}",
"molecule": {
"id": "ryuzt3s2kvqhpr1cosqwc6c3",
"inchikey": "GYPQHGFPPRVVJN-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2sc(C(=O)Nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3F)cc2C1=O"
},
"children": [
{
"id": "cmisc07wh01d85idd1xvhir1p",
"routeId": "cmisc07wg01d55idduw5yqf36",
"moleculeId": "lmqtsbsdvtimxlbkmwzm1aek",
"parentId": "cmisc07wh01d75iddahjt4c9y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08598174B2;0781;1399121\",\"rsmi\":\"CC[O:11][C:9]([c:8]1[cH:7][c:6]2[c:5]([s:12]1)[CH2:4][C:2]([CH3:1])([CH3:3])[C:13]2=[O:14])=[O:10]>C1CCOC1.CCO.O.[Li+].O>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[c:6]([cH:7][c:8]([C:9](=[O:10])[OH:11])[s:12]2)[C:13]1=[O:14]\"}",
"molecule": {
"id": "lmqtsbsdvtimxlbkmwzm1aek",
"inchikey": "DKQZTIWQPHWNJJ-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2sc(C(=O)O)cc2C1=O"
},
"children": [
{
"id": "cmisc07wh01da5idd207xy6k9",
"routeId": "cmisc07wg01d55idduw5yqf36",
"moleculeId": "ztvkaclv7c36w8ghdudin1py",
"parentId": "cmisc07wh01d85idd1xvhir1p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ztvkaclv7c36w8ghdudin1py",
"inchikey": "AMURQWSIELJOGE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(s1)CC(C)(C)C2=O"
},
"children": []
}
]
},
{
"id": "cmisc07wh01d95iddsf7f0gwy",
"routeId": "cmisc07wg01d55idduw5yqf36",
"moleculeId": "nb4t8vs7rr00o5ofofh8edh2",
"parentId": "cmisc07wh01d75iddahjt4c9y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08598174B2;0785;1399122\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[cH:7][c:6]([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:15]([CH3:16])([CH3:17])[O:14]2)[cH:13][cH:12][c:10]1[F:11]>CCOC(C)=O.[Pd]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]([NH2:9])[c:10]([F:11])[cH:12][cH:13]2)[O:14][C:15]1([CH3:16])[CH3:17]\"}",
"molecule": {
"id": "nb4t8vs7rr00o5ofofh8edh2",
"inchikey": "VXNIVUKZNDRJBW-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(F)c(N)c2)OC1(C)C"
},
"children": [
{
"id": "cmisc07wh01db5idd5ow7tm6p",
"routeId": "cmisc07wg01d55idduw5yqf36",
"moleculeId": "bi6r1hlhop4rjumpb9htkayq",
"parentId": "cmisc07wh01d95iddsf7f0gwy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bi6r1hlhop4rjumpb9htkayq",
"inchikey": "QBMHYMHOXGOPAF-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(F)c([N+](=O)[O-])c2)OC1(C)C"
},
"children": []
}
]
}
]
}
]
}
}