Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCN1CCC(Oc2cc(Nc3cc4ccn(CCO)c(=O)c4c(NC(C)(C)C)n3)ncn2)CC1
InChiKey
SWIGFDMNFAYCKN-UHFFFAOYSA-N
Route Content Hash
2944afbd8842f09c186ad61ce1a72186b6385a1f23b3118540d1fc2937441fc0
Route Signature
894cd018419973285c53174230eb49e16ca95f45f93eab146345d504a83d092e
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": "cmisbzx1c01e6zfddzz34nx58",
"signature": "894cd018419973285c53174230eb49e16ca95f45f93eab146345d504a83d092e",
"contentHash": "2944afbd8842f09c186ad61ce1a72186b6385a1f23b3118540d1fc2937441fc0",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08av02wj5iddlils1p3u",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00078",
"moleculeId": "d33b3fli4h2pjtk65qttek0h",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "d33b3fli4h2pjtk65qttek0h",
"inchikey": "SWIGFDMNFAYCKN-UHFFFAOYSA-N",
"smiles": "COCCN1CCC(Oc2cc(Nc3cc4ccn(CCO)c(=O)c4c(NC(C)(C)C)n3)ncn2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx1d01e7zfddvcr83flc",
"routeId": "cmisbzx1c01e6zfddzz34nx58",
"moleculeId": "d33b3fli4h2pjtk65qttek0h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053897A1;0432;1021163\",\"rsmi\":\"Br[CH2:4][CH2:3][O:2][CH3:1].[NH:5]1[CH2:6][CH2:7][CH:8]([O:9][c:10]2[cH:11][c:12]([NH:13][c:14]3[n:15][c:16]([NH:17][C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]4[c:23](=[O:24])[n:25]([CH2:26][CH2:27][OH:28])[cH:29][cH:30][c:31]4[cH:32]3)[n:33][cH:34][n:35]2)[CH2:36][CH2:37]1>CN(C)C=O>[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH:8]([O:9][c:10]2[cH:11][c:12]([NH:13][c:14]3[n:15][c:16]([NH:17][C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]4[c:23](=[O:24])[n:25]([CH2:26][CH2:27][OH:28])[cH:29][cH:30][c:31]4[cH:32]3)[n:33][cH:34][n:35]2)[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "d33b3fli4h2pjtk65qttek0h",
"inchikey": "SWIGFDMNFAYCKN-UHFFFAOYSA-N",
"smiles": "COCCN1CCC(Oc2cc(Nc3cc4ccn(CCO)c(=O)c4c(NC(C)(C)C)n3)ncn2)CC1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20110053897A1;0430;1021162\",\"rsmi\":\"CC(C)(C)OC(=O)[N:29]1[CH2:28][CH2:27][CH:26]([O:25][c:24]2[n:23][cH:22][n:21][c:20]([NH:19][c:18]3[cH:17][c:16]4[c:7]([c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[n:33]3)[c:8](=[O:9])[n:10]([CH2:11][CH2:12][OH:13])[cH:14][cH:15]4)[cH:32]2)[CH2:31][CH2:30]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[n:10]([CH2:11][CH2:12][OH:13])[cH:14][cH:15][c:16]2[cH:17][c:18]([NH:19][c:20]2[n:21][cH:22][n:23][c:24]([O:25][CH:26]3[CH2:27][CH2:28][NH:29][CH2:30][CH2:31]3)[cH:32]2)[n:33]1\"}",
"molecule": {
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"smiles": "CC(C)(C)Nc1nc(Nc2cc(OC3CCNCC3)ncn2)cc2ccn(CCO)c(=O)c12"
},
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"metadata": "{\"ID\":\"US20110053897A1;0429;1021161\",\"rsmi\":\"Cl[c:8]1[n:7][c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[c:32]2[c:31]([cH:30]1)[cH:40][cH:39][n:35]([CH2:36][CH2:37][OH:38])[c:33]2=[O:34].[NH2:9][c:10]1[cH:11][c:12]([O:13][CH:14]2[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]2)[n:27][cH:28][n:29]1>CC(C)(C)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.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][c:8]([NH:9][c:10]2[cH:11][c:12]([O:13][CH:14]3[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]3)[n:27][cH:28][n:29]2)[cH:30][c:31]2[c:32]1[c:33](=[O:34])[n:35]([CH2:36][CH2:37][OH:38])[cH:39][cH:40]2\"}",
"molecule": {
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},
"children": [
{
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"parentId": "cmisbzx1d01eazfddk3exuzvn",
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"metadata": "{\"ID\":\"US20110053897A1;0485;1021189\",\"rsmi\":\"Br[CH2:11][CH2:12][OH:13].[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[nH:10][cH:14][cH:15][c:16]2[cH:17][c:18]([Cl:19])[n:20]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+].I.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[n:10]([CH2:11][CH2:12][OH:13])[cH:14][cH:15][c:16]2[cH:17][c:18]([Cl:19])[n:20]1\"}",
"molecule": {
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},
"children": [
{
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"metadata": "{\"ID\":\"US20110053897A1;0484;1021188\",\"rsmi\":\"Cl[c:6]1[c:7]2[c:8](=[O:9])[nH:10][cH:11][cH:12][c:13]2[cH:14][c:15]([Cl:16])[n:17]1.[CH3:1][C:2]([CH3:3])([CH3:4])[NH2:5]>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[c:7]2[c:8](=[O:9])[nH:10][cH:11][cH:12][c:13]2[cH:14][c:15]([Cl:16])[n:17]1\"}",
"molecule": {
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},
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{
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{
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},
{
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{
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}