Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1)C(C)C
InChiKey
OWXJFLBDZFOAIE-UHFFFAOYSA-N
Route Content Hash
94cd29190a141c1fcd7421a3569f64f712d7a7849b93b57a538d7af09e5b2248
Route Signature
3b3431e60e2ef62f597e2d74feee6075e490f2ea465beb18dac654d6be66ed51
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": "cmisc07q400p55iddiwb76ppx",
"signature": "3b3431e60e2ef62f597e2d74feee6075e490f2ea465beb18dac654d6be66ed51",
"contentHash": "94cd29190a141c1fcd7421a3569f64f712d7a7849b93b57a538d7af09e5b2248",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07q400p45iddpi5jixik",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01912",
"moleculeId": "spftybh4ohs0azrvj73ep97y",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "spftybh4ohs0azrvj73ep97y",
"inchikey": "OWXJFLBDZFOAIE-UHFFFAOYSA-N",
"smiles": "COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1)C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07q400p65idd85sfj6dk",
"routeId": "cmisc07q400p55iddiwb76ppx",
"moleculeId": "spftybh4ohs0azrvj73ep97y",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140249074A1;2865;1575889\",\"rsmi\":\"CC1(C)OB([B:26]2[O:27][C:28]([CH3:29])([CH3:30])[C:31]([CH3:32])([CH3:33])[O:34]2)OC1(C)C.Cl[c:25]1[cH:24][cH:23][c:22](-[c:21]2[cH:20][cH:19][cH:18][c:17]([NH:16][C:14]([CH:13]3[N:9]([C:7]([CH:6]([NH:5][C:3]([O:2][CH3:1])=[O:4])[CH:38]([CH3:39])[CH3:40])=[O:8])[CH2:10][CH2:11][CH2:12]3)=[O:15])[cH:37]2)[cH:36][cH:35]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1COCCO1.CC(=O)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][O:2][C:3](=[O:4])[NH:5][CH:6]([C:7](=[O:8])[N:9]1[CH2:10][CH2:11][CH2:12][CH:13]1[C:14](=[O:15])[NH:16][c:17]1[cH:18][cH:19][cH:20][c:21](-[c:22]2[cH:23][cH:24][c:25]([B:26]3[O:27][C:28]([CH3:29])([CH3:30])[C:31]([CH3:32])([CH3:33])[O:34]3)[cH:35][cH:36]2)[cH:37]1)[CH:38]([CH3:39])[CH3:40]\"}",
"molecule": {
"id": "spftybh4ohs0azrvj73ep97y",
"inchikey": "OWXJFLBDZFOAIE-UHFFFAOYSA-N",
"smiles": "COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1)C(C)C"
},
"children": [
{
"id": "cmisc07q500p75iddaspk86gl",
"routeId": "cmisc07q400p55iddiwb76ppx",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc07q400p65idd85sfj6dk",
"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": "cmisc07q500p85iddczemqahc",
"routeId": "cmisc07q400p55iddiwb76ppx",
"moleculeId": "sipuhxothrjvae3921m3alpc",
"parentId": "cmisc07q400p65idd85sfj6dk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140249074A1;2864;1575888\",\"rsmi\":\"CC(C)(C)OC(=O)[N:9]1[CH2:10][CH2:11][CH2:12][CH:13]1[C:14](=[O:15])[NH:16][c:17]1[cH:18][cH:19][cH:20][c:21](-[c:22]2[cH:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]2)[cH:29]1.O[C:7]([CH:6]([NH:5][C:3]([O:2][CH3:1])=[O:4])[CH:30]([CH3:31])[CH3:32])=[O:8]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.CO.Cl.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[NH:5][CH:6]([C:7](=[O:8])[N:9]1[CH2:10][CH2:11][CH2:12][CH:13]1[C:14](=[O:15])[NH:16][c:17]1[cH:18][cH:19][cH:20][c:21](-[c:22]2[cH:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]2)[cH:29]1)[CH:30]([CH3:31])[CH3:32]\"}",
"molecule": {
"id": "sipuhxothrjvae3921m3alpc",
"inchikey": "MICCOBRNBSPAJN-UHFFFAOYSA-N",
"smiles": "COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccc(-c2ccc(Cl)cc2)c1)C(C)C"
},
"children": [
{
"id": "cmisc07q500p95iddvlhfrnuf",
"routeId": "cmisc07q400p55iddiwb76ppx",
"moleculeId": "n0wixnkluuqnmk8x2hcaf1z5",
"parentId": "cmisc07q500p85iddczemqahc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140249074A1;2863;1575887\",\"rsmi\":\"O[C:13]([CH:12]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][CH2:11]1)=[O:14].[NH2:15][c:16]1[cH:17][cH:18][cH:19][c:20](-[c:21]2[cH:22][cH:23][c:24]([Cl:25])[cH:26][cH:27]2)[cH:28]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[C:13](=[O:14])[NH:15][c:16]1[cH:17][cH:18][cH:19][c:20](-[c:21]2[cH:22][cH:23][c:24]([Cl:25])[cH:26][cH:27]2)[cH:28]1\"}",
"molecule": {
"id": "n0wixnkluuqnmk8x2hcaf1z5",
"inchikey": "HGHYECYJSOASPC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1cccc(-c2ccc(Cl)cc2)c1"
},
"children": [
{
"id": "cmisc07q500pb5iddzqnckufi",
"routeId": "cmisc07q400p55iddiwb76ppx",
"moleculeId": "j6eql3obr5u9zvfdud9273dt",
"parentId": "cmisc07q500p95iddvlhfrnuf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j6eql3obr5u9zvfdud9273dt",
"inchikey": "ZQEBQGAAWMOMAI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCC1C(=O)O"
},
"children": []
},
{
"id": "cmisc07q500pc5iddof148yl3",
"routeId": "cmisc07q400p55iddiwb76ppx",
"moleculeId": "aj4m7ks8fh5gr36c92sfgqpo",
"parentId": "cmisc07q500p95iddvlhfrnuf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "aj4m7ks8fh5gr36c92sfgqpo",
"inchikey": "VUCKHKAVIGEKGO-UHFFFAOYSA-N",
"smiles": "Nc1cccc(-c2ccc(Cl)cc2)c1"
},
"children": []
}
]
},
{
"id": "cmisc07q500pa5iddbt3ltz2e",
"routeId": "cmisc07q400p55iddiwb76ppx",
"moleculeId": "n70qknh82pyxxegeh00rntl0",
"parentId": "cmisc07q500p85iddczemqahc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140249074A1;3470;1576057\",\"rsmi\":\"Cl[C:3]([O:2][CH3:1])=[O:4].[NH2:5][C@H:6]([C:7](=[O:8])[OH:9])[CH:10]([CH3:11])[CH3:12]>O=C(O)O.[Na+].[Na+].[Na+].O>[CH3:1][O:2][C:3](=[O:4])[NH:5][CH:6]([C:7](=[O:8])[OH:9])[CH:10]([CH3:11])[CH3:12]\"}",
"molecule": {
"id": "n70qknh82pyxxegeh00rntl0",
"inchikey": "CEFVHPDFGLDQKU-UHFFFAOYSA-N",
"smiles": "COC(O)=NC(C(=O)O)C(C)C"
},
"children": [
{
"id": "cmisc07q500pd5iddmhg49u42",
"routeId": "cmisc07q400p55iddiwb76ppx",
"moleculeId": "b855459pjwrh7h55w3j39a4h",
"parentId": "cmisc07q500pa5iddbt3ltz2e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b855459pjwrh7h55w3j39a4h",
"inchikey": "KZSNJWFQEVHDMF-BYPYZUCNSA-N",
"smiles": "CC(C)[C@H](N)C(=O)O"
},
"children": []
},
{
"id": "cmisc07q500pe5idd2ucpr8nm",
"routeId": "cmisc07q400p55iddiwb76ppx",
"moleculeId": "jacc2bveowej9u85f56zqnhi",
"parentId": "cmisc07q500pa5iddbt3ltz2e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jacc2bveowej9u85f56zqnhi",
"inchikey": "XMJHPCRAQCTCFT-UHFFFAOYSA-N",
"smiles": "COC(=O)Cl"
},
"children": []
}
]
}
]
}
]
}
}