Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)cnc(C(=O)O)c1C
InChiKey
BTJMFQSOPOMZHD-UHFFFAOYSA-N
Route Content Hash
683ebba536783e5ba5701b572b4c1d4fc4c749829f747cfdf44efce5542debd5
Route Signature
09c9c2b10759bf57d948cbb682fcb6121be5342d3e7ee8ca9ba3975acf4a6fe3
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": "cmisc087x02kh5iddu4usfa05",
"signature": "09c9c2b10759bf57d948cbb682fcb6121be5342d3e7ee8ca9ba3975acf4a6fe3",
"contentHash": "683ebba536783e5ba5701b572b4c1d4fc4c749829f747cfdf44efce5542debd5",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc087w02kg5iddbwnzxu21",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00649",
"moleculeId": "nddx3n2vlzqmkjio9er11yzz",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nddx3n2vlzqmkjio9er11yzz",
"inchikey": "BTJMFQSOPOMZHD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)cnc(C(=O)O)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc087x02ki5idd6dluisnb",
"routeId": "cmisc087x02kh5iddu4usfa05",
"moleculeId": "nddx3n2vlzqmkjio9er11yzz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251306A1;0170;1926892\",\"rsmi\":\"CC[O:25][C:23]([c:22]1[c:20]([CH3:21])[c:19]([NH:18][C:16]([c:15]2[c:2]([CH3:1])[cH:3][cH:4][c:5](-[c:6]3[cH:7][c:8]([CH2:9][OH:10])[cH:11][cH:12][cH:13]3)[n:14]2)=[O:17])[c:28]([CH3:29])[cH:27][n:26]1)=[O:24]>C1CCOC1.CO.Cl.O.[Li+].O>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][c:8]([CH2:9][OH:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]1[C:16](=[O:17])[NH:18][c:19]1[c:20]([CH3:21])[c:22]([C:23](=[O:24])[OH:25])[n:26][cH:27][c:28]1[CH3:29]\"}",
"molecule": {
"id": "nddx3n2vlzqmkjio9er11yzz",
"inchikey": "BTJMFQSOPOMZHD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)cnc(C(=O)O)c1C"
},
"children": [
{
"id": "cmisc087y02kj5idddr1rzww7",
"routeId": "cmisc087x02kh5iddu4usfa05",
"moleculeId": "aj3amxiq4hp3foqym7v47dpf",
"parentId": "cmisc087x02ki5idd6dluisnb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251306A1;0168;1926891\",\"rsmi\":\"Cl[c:17]1[n:16][c:15]([C:13]([NH:12][c:11]2[c:9]([CH3:10])[cH:8][n:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:30]2[CH3:31])=[O:14])[c:28]([CH3:29])[cH:27][cH:26]1.OB(O)[c:18]1[cH:19][c:20]([CH2:21][OH:22])[cH:23][cH:24][cH:25]1>C1COCCO1.ClCCl.Cl[Pd]Cl.O.O=C(O)O.[Cs+].[Cs+].[Fe+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([CH3:10])[c:11]([NH:12][C:13](=[O:14])[c:15]2[n:16][c:17](-[c:18]3[cH:19][c:20]([CH2:21][OH:22])[cH:23][cH:24][cH:25]3)[cH:26][cH:27][c:28]2[CH3:29])[c:30]1[CH3:31]\"}",
"molecule": {
"id": "aj3amxiq4hp3foqym7v47dpf",
"inchikey": "WODIVXFNANYWSZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(C)c(NC(=O)c2nc(-c3cccc(CO)c3)ccc2C)c1C"
},
"children": [
{
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"moleculeId": "x8jczk9fucubq4mefglqd75n",
"parentId": "cmisc087y02kj5idddr1rzww7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251306A1;0166;1926890\",\"rsmi\":\"O[C:13](=[O:14])[c:15]1[n:16][c:17]([Cl:18])[cH:19][cH:20][c:21]1[CH3:22].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([CH3:10])[c:11]([NH2:12])[c:23]1[CH3:24]>C1CCOC1.CC(C)COC(=O)Cl.CN1CCOCC1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([CH3:10])[c:11]([NH:12][C:13](=[O:14])[c:15]2[n:16][c:17]([Cl:18])[cH:19][cH:20][c:21]2[CH3:22])[c:23]1[CH3:24]\"}",
"molecule": {
"id": "x8jczk9fucubq4mefglqd75n",
"inchikey": "VUSVCWJSTRZWNE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(C)c(NC(=O)c2nc(Cl)ccc2C)c1C"
},
"children": [
{
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"parentId": "cmisc087y02kk5idd8wfxlnlo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251306A1;0160;1926887\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[c:9]([CH3:10])[cH:8][n:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:13]1[CH3:14]>CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([CH3:10])[c:11]([NH2:12])[c:13]1[CH3:14]\"}",
"molecule": {
"id": "g5fd9p2q01tn60jxejk75lpd",
"inchikey": "VBVQMLNNVXDKAY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(C)c(N)c1C"
},
"children": [
{
"id": "cmisc087y02ko5idd3w77ee6r",
"routeId": "cmisc087x02kh5iddu4usfa05",
"moleculeId": "t5uhtyhz1dyafx91yrd9im5k",
"parentId": "cmisc087y02km5idd8j3t0r4s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t5uhtyhz1dyafx91yrd9im5k",
"inchikey": "NKTOYGQNPAZMDK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(C)c([N+](=O)[O-])c1C"
},
"children": []
}
]
},
{
"id": "cmisc087y02kn5idd9uh3jcy1",
"routeId": "cmisc087x02kh5iddu4usfa05",
"moleculeId": "yhi4w3llbeviu4knh1ncj823",
"parentId": "cmisc087y02kk5idd8wfxlnlo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251306A1;0071;1926858\",\"rsmi\":\"C[O:11][C:9]([c:8]1[c:2]([CH3:1])[cH:3][cH:4][c:5]([Cl:6])[n:7]1)=[O:10]>C1CCOC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([Cl:6])[n:7][c:8]1[C:9](=[O:10])[OH:11]\"}",
"molecule": {
"id": "yhi4w3llbeviu4knh1ncj823",
"inchikey": "ODSPBBWQVLWOPG-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Cl)nc1C(=O)O"
},
"children": [
{
"id": "cmisc087y02kp5idds36lo393",
"routeId": "cmisc087x02kh5iddu4usfa05",
"moleculeId": "z1m5vxbr9uxnyu9115lj8mya",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251306A1;0069;1926857\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:8].[O-][n+:6]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[c:11]([CH3:12])[cH:10][cH:9][cH:7]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Cl:8])[cH:9][cH:10][c:11]1[CH3:12]\"}",
"molecule": {
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"inchikey": "XWPSWOKQWBNRDW-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(Cl)ccc1C"
},
"children": [
{
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"metadata": null,
"molecule": {
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"smiles": "COC(=O)c1c(C)ccc[n+]1[O-]"
},
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},
{
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"parentId": "cmisc087y02kp5idds36lo393",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
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}
]
}
]
}
]
},
{
"id": "cmisc087y02kl5idda7r4ghsi",
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"parentId": "cmisc087y02kj5idddr1rzww7",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "HGTDLKXUWVKLQX-UHFFFAOYSA-N",
"smiles": "OCc1cccc(B(O)O)c1"
},
"children": []
}
]
}
]
}
}