Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(O)c2ccc(C3=NOC(c4cc(Cl)c(C(F)F)c(Cl)c4)(C(F)(F)F)C3)cc21
InChiKey
SJUBOVOCYYQLHX-UHFFFAOYSA-N
Route Content Hash
12a056946ef250800dbed4419ee09b778a87d6bb106f6c24d71804b6ab019a47
Route Signature
6f3767f854618fc6cf2d90bf206a60759e7bef5fba4bbb63ff34a3b6fec57ec4
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc081q01x35iddaxruy08g",
"signature": "6f3767f854618fc6cf2d90bf206a60759e7bef5fba4bbb63ff34a3b6fec57ec4",
"contentHash": "12a056946ef250800dbed4419ee09b778a87d6bb106f6c24d71804b6ab019a47",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc081q01x25idd2z5lc8qu",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00695",
"moleculeId": "jg3jlzahjr9p1j55oy30a8sp",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jg3jlzahjr9p1j55oy30a8sp",
"inchikey": "SJUBOVOCYYQLHX-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(O)c2ccc(C3=NOC(c4cc(Cl)c(C(F)F)c(Cl)c4)(C(F)(F)F)C3)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc081r01x45idd1p9e7mdp",
"routeId": "cmisc081q01x35iddaxruy08g",
"moleculeId": "jg3jlzahjr9p1j55oy30a8sp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150025038A1;0238;1642159\",\"rsmi\":\"Cl[C:11]([c:10]1[cH:9][c:8]2[c:7]([cH:32][cH:31]1)[B:5]([OH:6])[O:4][C:2]2([CH3:1])[CH3:3])=[N:12][OH:13].[C:14]([c:15]1[cH:16][c:17]([Cl:18])[c:19]([CH:20]([F:21])[F:22])[c:23]([Cl:24])[cH:25]1)([C:26]([F:27])([F:28])[F:29])=[CH2:30]>CN(C)C=O>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([OH:6])[c:7]2[c:8]1[cH:9][c:10]([C:11]1=[N:12][O:13][C:14]([c:15]3[cH:16][c:17]([Cl:18])[c:19]([CH:20]([F:21])[F:22])[c:23]([Cl:24])[cH:25]3)([C:26]([F:27])([F:28])[F:29])[CH2:30]1)[cH:31][cH:32]2\"}",
"molecule": {
"id": "jg3jlzahjr9p1j55oy30a8sp",
"inchikey": "SJUBOVOCYYQLHX-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(O)c2ccc(C3=NOC(c4cc(Cl)c(C(F)F)c(Cl)c4)(C(F)(F)F)C3)cc21"
},
"children": [
{
"id": "cmisc081r01x55iddntj7rdpd",
"routeId": "cmisc081q01x35iddaxruy08g",
"moleculeId": "qvb2g02qfdo77cxaocxqkxzl",
"parentId": "cmisc081r01x45idd1p9e7mdp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150025038A1;0237;1642158\",\"rsmi\":\"Br[C:2](=[CH2:1])[C:14]([F:15])([F:16])[F:17].CC1(C)OB([c:3]2[cH:4][c:5]([Cl:6])[c:7]([CH:8]([F:9])[F:10])[c:11]([Cl:12])[cH:13]2)OC1(C)C>C1CCOC1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)O.[Cs+].[Cs+]>[CH2:1]=[C:2]([c:3]1[cH:4][c:5]([Cl:6])[c:7]([CH:8]([F:9])[F:10])[c:11]([Cl:12])[cH:13]1)[C:14]([F:15])([F:16])[F:17]\"}",
"molecule": {
"id": "qvb2g02qfdo77cxaocxqkxzl",
"inchikey": "SJAYITMNZCCTRX-UHFFFAOYSA-N",
"smiles": "C=C(c1cc(Cl)c(C(F)F)c(Cl)c1)C(F)(F)F"
},
"children": [
{
"id": "cmisc081r01x75iddyagcb8x1",
"routeId": "cmisc081q01x35iddaxruy08g",
"moleculeId": "ub5wi8h3dd4dx0tcrhvajlyh",
"parentId": "cmisc081r01x55iddntj7rdpd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ub5wi8h3dd4dx0tcrhvajlyh",
"inchikey": "QKBKGNDTLQFSEU-UHFFFAOYSA-N",
"smiles": "C=C(Br)C(F)(F)F"
},
"children": []
},
{
"id": "cmisc081r01x85iddltzzwg5c",
"routeId": "cmisc081q01x35iddaxruy08g",
"moleculeId": "i0msh4wco0k31vnfexfw4cij",
"parentId": "cmisc081r01x55iddntj7rdpd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "QQQKMDQEPNLIMU-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(Cl)c(C(F)F)c(Cl)c2)OC1(C)C"
},
"children": []
}
]
},
{
"id": "cmisc081r01x65iddwn0mrn5b",
"routeId": "cmisc081q01x35iddaxruy08g",
"moleculeId": "yggh4i5uxqotjrz41kz85eka",
"parentId": "cmisc081r01x45idd1p9e7mdp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150025038A1;0204;1642138\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:12].[CH3:1][C:2]1([CH3:3])[O:4][B:5]([OH:6])[c:7]2[c:8]1[cH:9][c:10]([CH:11]=[N:13][OH:14])[cH:15][cH:16]2>CN(C)C=O>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([OH:6])[c:7]2[c:8]1[cH:9][c:10]([C:11]([Cl:12])=[N:13][OH:14])[cH:15][cH:16]2\"}",
"molecule": {
"id": "yggh4i5uxqotjrz41kz85eka",
"inchikey": "AIVZRGKOYGRGET-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(O)c2ccc(C(Cl)=NO)cc21"
},
"children": [
{
"id": "cmisc081r01x95iddlrydr2hw",
"routeId": "cmisc081q01x35iddaxruy08g",
"moleculeId": "x821fd2uky1i4wgddgu7mcsn",
"parentId": "cmisc081r01x65iddwn0mrn5b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150025038A1;0203;1642137\",\"rsmi\":\"O=[CH:11][c:10]1[cH:9][c:8]2[c:7]([cH:15][cH:14]1)[B:5]([OH:6])[O:4][C:2]2([CH3:1])[CH3:3].[NH2:12][OH:13]>C1CCOC1.CC(=O)O.Cl.O.[Na+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([OH:6])[c:7]2[c:8]1[cH:9][c:10]([CH:11]=[N:12][OH:13])[cH:14][cH:15]2\"}",
"molecule": {
"id": "x821fd2uky1i4wgddgu7mcsn",
"inchikey": "NPMJSRPXNIKOIH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(O)c2ccc(C=NO)cc21"
},
"children": [
{
"id": "cmisc081s01xb5iddl3zelbr2",
"routeId": "cmisc081q01x35iddaxruy08g",
"moleculeId": "kdjvqpwznx0maiqhejvcqq0i",
"parentId": "cmisc081r01x95iddlrydr2hw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150025038A1;0202;1642136\",\"rsmi\":\"O=C(O[O:12]C(=O)c1ccccc1)c1ccccc1.[CH3:1][C:2]1([CH3:3])[O:4][B:5]([OH:6])[c:7]2[c:8]1[cH:9][c:10]([CH3:11])[cH:13][cH:14]2>Cl.ClC(Cl)(Cl)Cl.O=C(O)O.O=C1CCC(=O)N1Br.[Na+].[Na+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([OH:6])[c:7]2[c:8]1[cH:9][c:10]([CH:11]=[O:12])[cH:13][cH:14]2\"}",
"molecule": {
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"inchikey": "CDQSRHQFSNQHJC-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(O)c2ccc(C=O)cc21"
},
"children": [
{
"id": "cmisc081s01xd5idd51ayv25f",
"routeId": "cmisc081q01x35iddaxruy08g",
"moleculeId": "hj09l43g0lzwoslejtp64dst",
"parentId": "cmisc081s01xb5iddl3zelbr2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hj09l43g0lzwoslejtp64dst",
"inchikey": "YHNSWCARTYRRBQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(c1)C(C)(C)OB2O"
},
"children": []
},
{
"id": "cmisc081s01xe5iddbtqzfke5",
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"moleculeId": "qtpqk5edsq1f3mgn35vjegyc",
"parentId": "cmisc081s01xb5iddl3zelbr2",
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"metadata": null,
"molecule": {
"id": "qtpqk5edsq1f3mgn35vjegyc",
"inchikey": "OMPJBNCRMGITSC-UHFFFAOYSA-N",
"smiles": "O=C(OOC(=O)c1ccccc1)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc081s01xc5idd7pu29iqg",
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"parentId": "cmisc081r01x95iddlrydr2hw",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
},
{
"id": "cmisc081s01xa5iddb9szgdym",
"routeId": "cmisc081q01x35iddaxruy08g",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
}
]
}
]
}
}