Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(C)c1OCc1noc(C(C)C)c1COc1ccc(-c2ccc3cc(C(=O)O)ncc3c2)cc1
InChiKey
WHXGJTKYGFERLO-UHFFFAOYSA-N
Route Content Hash
460ce90c95fe4e7c5df64ef13e6464d813a76f4c39ca17990fa7877ac33c4ae7
Route Signature
fac5eeaff3295d90660f930f7f9cfcef60927c93edd44bfd8586cb5b3e54761f
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08be02ya5idd792slb56",
"signature": "fac5eeaff3295d90660f930f7f9cfcef60927c93edd44bfd8586cb5b3e54761f",
"contentHash": "460ce90c95fe4e7c5df64ef13e6464d813a76f4c39ca17990fa7877ac33c4ae7",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08bd02y95iddmcmeuv1s",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01517",
"moleculeId": "nxjji946037ns8buemfj9ikz",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nxjji946037ns8buemfj9ikz",
"inchikey": "WHXGJTKYGFERLO-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C)c1OCc1noc(C(C)C)c1COc1ccc(-c2ccc3cc(C(=O)O)ncc3c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08bf02yb5iddicj8hhbd",
"routeId": "cmisc08be02ya5idd792slb56",
"moleculeId": "nxjji946037ns8buemfj9ikz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096921A1;0589;566274\",\"rsmi\":\"C[O:33][C:31]([c:30]1[cH:29][c:28]2[cH:27][cH:26][c:25](-[c:24]3[cH:23][cH:22][c:21]([O:20][CH2:19][c:18]4[c:11]([CH2:10][O:9][c:8]5[c:2]([CH3:1])[cH:3][cH:4][cH:5][c:6]5[CH3:7])[n:12][o:13][c:14]4[CH:15]([CH3:16])[CH3:17])[cH:39][cH:38]3)[cH:37][c:36]2[cH:35][n:34]1)=[O:32]>C1CCOC1.CO.Cl.[Na+].O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1[O:9][CH2:10][c:11]1[n:12][o:13][c:14]([CH:15]([CH3:16])[CH3:17])[c:18]1[CH2:19][O:20][c:21]1[cH:22][cH:23][c:24](-[c:25]2[cH:26][cH:27][c:28]3[cH:29][c:30]([C:31](=[O:32])[OH:33])[n:34][cH:35][c:36]3[cH:37]2)[cH:38][cH:39]1\"}",
"molecule": {
"id": "nxjji946037ns8buemfj9ikz",
"inchikey": "WHXGJTKYGFERLO-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C)c1OCc1noc(C(C)C)c1COc1ccc(-c2ccc3cc(C(=O)O)ncc3c2)cc1"
},
"children": [
{
"id": "cmisc08bf02yc5iddswj56xyc",
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"moleculeId": "wmk5nh2x0l58qmt1gfcw0hhs",
"parentId": "cmisc08bf02yb5iddicj8hhbd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096921A1;0587;566273\",\"rsmi\":\"O[CH2:16][c:17]1[c:18]([CH:19]([CH3:20])[CH3:21])[o:22][n:23][c:24]1[CH2:25][O:26][c:27]1[c:28]([CH3:29])[cH:30][cH:31][cH:32][c:33]1[CH3:34].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([OH:15])[cH:35][cH:36]3)[cH:37][c:38]2[cH:39][n:40]1>CC(C)OC(=O)N=NC(=O)OC(C)C.ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([O:15][CH2:16][c:17]4[c:18]([CH:19]([CH3:20])[CH3:21])[o:22][n:23][c:24]4[CH2:25][O:26][c:27]4[c:28]([CH3:29])[cH:30][cH:31][cH:32][c:33]4[CH3:34])[cH:35][cH:36]3)[cH:37][c:38]2[cH:39][n:40]1\"}",
"molecule": {
"id": "wmk5nh2x0l58qmt1gfcw0hhs",
"inchikey": "KSYRTABYBWXIQN-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2ccc(-c3ccc(OCc4c(COc5c(C)cccc5C)noc4C(C)C)cc3)cc2cn1"
},
"children": [
{
"id": "cmisc08bf02yd5idd1huvxqce",
"routeId": "cmisc08be02ya5idd792slb56",
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"parentId": "cmisc08bf02yc5iddswj56xyc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096921A1;0466;566225\",\"rsmi\":\"CC1(C)OB([c:11]2[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]2)OC1(C)C.O=S(=O)(O[c:10]1[cH:9][cH:8][c:7]2[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[n:21][cH:20][c:19]2[cH:18]1)C(F)(F)F>COCCOC.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]3)[cH:18][c:19]2[cH:20][n:21]1\"}",
"molecule": {
"id": "dwb7yeu8wc7hic043w6l8f0v",
"inchikey": "YPWSSXJKDXYGNA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2ccc(-c3ccc(O)cc3)cc2cn1"
},
"children": [
{
"id": "cmisc08bf02yf5iddhrd0nq6g",
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"moleculeId": "pq07mk8wrc3gcffzye9xvhzb",
"parentId": "cmisc08bf02yd5idd1huvxqce",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BICZJRAGTCRORZ-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(O)cc2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc08bf02yg5iddxf7isjyx",
"routeId": "cmisc08be02ya5idd792slb56",
"moleculeId": "oxtd60q47p9dnhkeoujac38q",
"parentId": "cmisc08bf02yd5idd1huvxqce",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096921A1;0462;566223\",\"rsmi\":\"O=S(=O)(O[S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])C(F)(F)F.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[cH:8][cH:9][c:10]([OH:11])[cH:19][c:20]2[cH:21][n:22]1>ClCCl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[cH:8][cH:9][c:10]([O:11][S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])[cH:19][c:20]2[cH:21][n:22]1\"}",
"molecule": {
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"inchikey": "OLILEBJOJUKXAM-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2cn1"
},
"children": [
{
"id": "cmisc08bf02yi5iddxjv5q9zt",
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"moleculeId": "h3l4v329r000j7hx5i4scfus",
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"reactionHash": null,
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"molecule": {
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"smiles": "COC(=O)c1cc2ccc(O)cc2cn1"
},
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},
{
"id": "cmisc08bf02yj5idd6p8x8o70",
"routeId": "cmisc08be02ya5idd792slb56",
"moleculeId": "r68q4ypbohmc4t9xoycb0kfq",
"parentId": "cmisc08bf02yg5iddxf7isjyx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r68q4ypbohmc4t9xoycb0kfq",
"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
}
]
}
]
},
{
"id": "cmisc08bf02ye5idd0hfk2etw",
"routeId": "cmisc08be02ya5idd792slb56",
"moleculeId": "s8k4sob5dihh72wzp9fn1qsn",
"parentId": "cmisc08bf02yc5iddswj56xyc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096921A1;0585;566272\",\"rsmi\":\"C[O:20][C:19](=O)[c:18]1[c:11]([CH2:10][O:9][c:8]2[c:2]([CH3:1])[cH:3][cH:4][cH:5][c:6]2[CH3:7])[n:12][o:13][c:14]1[CH:15]([CH3:16])[CH3:17]>C1CCOC1.CC(C)C[Al+]CC(C)C.CCOC(C)=O.Cc1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.[HH].[K+].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1[O:9][CH2:10][c:11]1[n:12][o:13][c:14]([CH:15]([CH3:16])[CH3:17])[c:18]1[CH2:19][OH:20]\"}",
"molecule": {
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"inchikey": "AZBMTNDPOXULCM-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C)c1OCc1noc(C(C)C)c1CO"
},
"children": [
{
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"metadata": "{\"ID\":\"US20080096921A1;0583;566271\",\"rsmi\":\"O[c:15]1[c:16]([CH3:17])[cH:18][cH:19][cH:20][c:21]1[CH3:22].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH:7]([CH3:8])[CH3:9])[o:10][n:11][c:12]1[CH2:13][OH:14]>CC(C)OC(=O)N=NC(=O)OC(C)C.Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH:7]([CH3:8])[CH3:9])[o:10][n:11][c:12]1[CH2:13][O:14][c:15]1[c:16]([CH3:17])[cH:18][cH:19][cH:20][c:21]1[CH3:22]\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20080096921A1;0581;566270\",\"rsmi\":\"CC(C)(C)[O:14][CH2:13][c:12]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[c:6]([CH:7]([CH3:8])[CH3:9])[o:10][n:11]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH:7]([CH3:8])[CH3:9])[o:10][n:11][c:12]1[CH2:13][OH:14]\"}",
"molecule": {
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"smiles": "COC(=O)c1c(CO)noc1C(C)C"
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{
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"molecule": {
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},
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}
]
},
{
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]
}
]
}
]
}
}