Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1noc(-c2ccc(Cl)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1
InChiKey
UQTJLOMVGOJXNN-UHFFFAOYSA-N
Route Content Hash
6fa11a4a8c7360baec6a934a96da814ed6e7f97212318d01a5f8358373bb5e33
Route Signature
d0ab103c25a49278f2262664bda97f1b2e396604613e0526c4061ab69d68ef9b
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": "cmisc07wv01ec5iddan4fdbne",
"signature": "d0ab103c25a49278f2262664bda97f1b2e396604613e0526c4061ab69d68ef9b",
"contentHash": "6fa11a4a8c7360baec6a934a96da814ed6e7f97212318d01a5f8358373bb5e33",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07wv01eb5idd9r6uxa26",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01288",
"moleculeId": "exuw0g1l34fvad48ubhliy0w",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "exuw0g1l34fvad48ubhliy0w",
"inchikey": "UQTJLOMVGOJXNN-UHFFFAOYSA-N",
"smiles": "Cc1noc(-c2ccc(Cl)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ww01ed5iddnzexvp4u",
"routeId": "cmisc07wv01ec5iddan4fdbne",
"moleculeId": "exuw0g1l34fvad48ubhliy0w",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08420655B2;0369;1309994\",\"rsmi\":\"O=[CH:8][c:7]1[c:6](-[c:5]2[o:4][n:3][c:2]([CH3:1])[n:33]2)[cH:32][cH:31][c:29]([Cl:30])[cH:28]1.[NH2:9][c:10]1[c:11]([NH:23][C:24]([CH3:25])([CH3:26])[CH3:27])[cH:12][cH:13][c:14](-[c:15]2[cH:16][n:17][c:18]([NH2:19])[n:20][cH:21]2)[cH:22]1>CN(C)C=O.O.O=S(O)OO.[K+]>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[c:7](-[c:8]3[n:9][c:10]4[c:11]([cH:12][cH:13][c:14](-[c:15]5[cH:16][n:17][c:18]([NH2:19])[n:20][cH:21]5)[cH:22]4)[n:23]3[C:24]([CH3:25])([CH3:26])[CH3:27])[cH:28][c:29]([Cl:30])[cH:31][cH:32]2)[n:33]1\"}",
"molecule": {
"id": "exuw0g1l34fvad48ubhliy0w",
"inchikey": "UQTJLOMVGOJXNN-UHFFFAOYSA-N",
"smiles": "Cc1noc(-c2ccc(Cl)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1"
},
"children": [
{
"id": "cmisc07ww01ee5idd8iqpvh61",
"routeId": "cmisc07wv01ec5iddan4fdbne",
"moleculeId": "b8dsm4oocd4gtjb83lu1zwzq",
"parentId": "cmisc07ww01ed5iddnzexvp4u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08420655B2;0212;1309941\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:7][cH:8][c:9](-[c:10]2[cH:11][n:12][c:13]([NH2:14])[n:15][cH:16]2)[cH:17]1>CCO.O=CO.N.[Zn]>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][n:12][c:13]([NH2:14])[n:15][cH:16]2)[cH:17][c:18]1[NH2:19]\"}",
"molecule": {
"id": "b8dsm4oocd4gtjb83lu1zwzq",
"inchikey": "WKYHUCHEQMVMIW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N"
},
"children": [
{
"id": "cmisc07ww01eg5idd22phwx8u",
"routeId": "cmisc07wv01ec5iddan4fdbne",
"moleculeId": "lq7nwc4xx07o3hgfmt6c2lub",
"parentId": "cmisc07ww01ee5idd8iqpvh61",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08420655B2;0211;1309940\",\"rsmi\":\"Br[c:12]1[cH:11][c:7]([N+:8](=[O:9])[O-:10])[c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:21][cH:20]1.CC1(C)OB([c:13]2[cH:14][n:15][c:16]([NH2:17])[n:18][cH:19]2)OC1(C)C>CN(C)C=O.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12](-[c:13]2[cH:14][n:15][c:16]([NH2:17])[n:18][cH:19]2)[cH:20][cH:21]1\"}",
"molecule": {
"id": "lq7nwc4xx07o3hgfmt6c2lub",
"inchikey": "OIMMMVKHGNTUFZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc07wx01ei5iddcvti4ar7",
"routeId": "cmisc07wv01ec5iddan4fdbne",
"moleculeId": "hposuq4l8bkbevtqvx3h6dpf",
"parentId": "cmisc07ww01eg5idd22phwx8u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08420655B2;0210;1309939\",\"rsmi\":\"F[c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([Br:13])[cH:14][cH:15]1.[CH3:1][C:2]([CH3:3])([CH3:4])[NH2:5]>C1CCOC1>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([Br:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "hposuq4l8bkbevtqvx3h6dpf",
"inchikey": "SUIOMWQYRMBEHM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc07wx01el5idd0q222gpw",
"routeId": "cmisc07wv01ec5iddan4fdbne",
"moleculeId": "sozqktkx4x09inbzl5iuw8tk",
"parentId": "cmisc07wx01ei5iddcvti4ar7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sozqktkx4x09inbzl5iuw8tk",
"inchikey": "YBRBMKDOPFTVDT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)N"
},
"children": []
},
{
"id": "cmisc07wx01em5iddafmikole",
"routeId": "cmisc07wv01ec5iddan4fdbne",
"moleculeId": "ff1xls01e6zg1204ckmov7iq",
"parentId": "cmisc07wx01ei5iddcvti4ar7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ff1xls01e6zg1204ckmov7iq",
"inchikey": "UQEANKGXXSENNF-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(Br)ccc1F"
},
"children": []
}
]
},
{
"id": "cmisc07wx01ej5idd5dgpvurx",
"routeId": "cmisc07wv01ec5iddan4fdbne",
"moleculeId": "o29u1gi77xqh7j3yj1aaiz64",
"parentId": "cmisc07ww01eg5idd22phwx8u",
"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": "cmisc07ww01ef5iddfb9x9tp6",
"routeId": "cmisc07wv01ec5iddan4fdbne",
"moleculeId": "k7675r6mi0j6gtz6bc74za4j",
"parentId": "cmisc07ww01ed5iddnzexvp4u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08420655B2;0368;1309993\",\"rsmi\":\"[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[c:7]([CH2:8][OH:9])[cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[n:15]1>ClCCl.O=[Mn]=O>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[c:7]([CH:8]=[O:9])[cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[n:15]1\"}",
"molecule": {
"id": "k7675r6mi0j6gtz6bc74za4j",
"inchikey": "PHAHMWYTOITBRR-UHFFFAOYSA-N",
"smiles": "Cc1noc(-c2ccc(Cl)cc2C=O)n1"
},
"children": [
{
"id": "cmisc07ww01eh5iddki7vyjcw",
"routeId": "cmisc07wv01ec5iddan4fdbne",
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"parentId": "cmisc07ww01ef5iddfb9x9tp6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08420655B2;0367;1309992\",\"rsmi\":\"CO[C:8]([c:7]1[c:6](-[c:5]2[o:4][n:3][c:2]([CH3:1])[n:15]2)[cH:14][cH:13][c:11]([Cl:12])[cH:10]1)=[O:9]>C1CCOC1.B.[Li+]>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[c:7]([CH2:8][OH:9])[cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[n:15]1\"}",
"molecule": {
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"inchikey": "GOZGMWVQASQXSZ-UHFFFAOYSA-N",
"smiles": "Cc1noc(-c2ccc(Cl)cc2CO)n1"
},
"children": [
{
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"moleculeId": "sy0tzzpij3wyoexpnglm6h2n",
"parentId": "cmisc07ww01eh5iddki7vyjcw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LABQFPHLUUMCBT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)ccc1-c1nc(C)no1"
},
"children": []
}
]
}
]
}
]
}
}