Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Oc1ccc(C[C@H](NC(=O)c2ccc3c(N4CCN(C)CC4)nc(N)nc3c2)C(=O)N(C)C)cc1
InChiKey
AOLLKZPYTAQTKW-DEOSSOPVSA-N
Route Content Hash
73dc1bbaeaa0d519f271fd6627e7116f764333fa4a6e5299099a5a0ecc055a9d
Route Signature
5c411f85556538e8edd2e4f57060b69a9a16ad83110af86e3778bd134cdf0aee
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": "cmisc08ad02uz5idde1uy3wln",
"signature": "5c411f85556538e8edd2e4f57060b69a9a16ad83110af86e3778bd134cdf0aee",
"contentHash": "73dc1bbaeaa0d519f271fd6627e7116f764333fa4a6e5299099a5a0ecc055a9d",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08ad02uy5iddfhvxr76q",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00682",
"moleculeId": "npb8c1fgwxqt93ily6pf2dg7",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "npb8c1fgwxqt93ily6pf2dg7",
"inchikey": "AOLLKZPYTAQTKW-DEOSSOPVSA-N",
"smiles": "CC(C)Oc1ccc(C[C@H](NC(=O)c2ccc3c(N4CCN(C)CC4)nc(N)nc3c2)C(=O)N(C)C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08ae02v05idd086rzqm1",
"routeId": "cmisc08ad02uz5idde1uy3wln",
"moleculeId": "npb8c1fgwxqt93ily6pf2dg7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130296327A1;1043;1446389\",\"rsmi\":\"O[C:12](=[O:13])[c:14]1[cH:15][cH:16][c:17]2[c:18]([cH:19]1)[n:20][c:21]([NH2:22])[n:23][c:24]2[N:25]1[CH2:26][CH2:27][N:28]([CH3:29])[CH2:30][CH2:31]1.[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][C@H:10]([NH2:11])[C:32](=[O:33])[N:34]([CH3:35])[CH3:36])[cH:37][cH:38]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][C@H:10]([NH:11][C:12](=[O:13])[c:14]2[cH:15][cH:16][c:17]3[c:18]([cH:19]2)[n:20][c:21]([NH2:22])[n:23][c:24]3[N:25]2[CH2:26][CH2:27][N:28]([CH3:29])[CH2:30][CH2:31]2)[C:32](=[O:33])[N:34]([CH3:35])[CH3:36])[cH:37][cH:38]1\"}",
"molecule": {
"id": "npb8c1fgwxqt93ily6pf2dg7",
"inchikey": "AOLLKZPYTAQTKW-DEOSSOPVSA-N",
"smiles": "CC(C)Oc1ccc(C[C@H](NC(=O)c2ccc3c(N4CCN(C)CC4)nc(N)nc3c2)C(=O)N(C)C)cc1"
},
"children": [
{
"id": "cmisc08ae02v15iddwieh7hqv",
"routeId": "cmisc08ad02uz5idde1uy3wln",
"moleculeId": "ucdxt1o5349dq13eocfd968u",
"parentId": "cmisc08ae02v05idd086rzqm1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130296327A1;1042;1446388\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:11][C@@H:10]([CH2:9][c:8]1[cH:7][cH:6][c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:18][cH:17]1)[C:12](=[O:13])[N:14]([CH3:15])[CH3:16]>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][C@H:10]([NH2:11])[C:12](=[O:13])[N:14]([CH3:15])[CH3:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "ucdxt1o5349dq13eocfd968u",
"inchikey": "QFVGDWJDMSUJSO-ZDUSSCGKSA-N",
"smiles": "CC(C)Oc1ccc(C[C@H](N)C(=O)N(C)C)cc1"
},
"children": [
{
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"parentId": "cmisc08ae02v15iddwieh7hqv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130296327A1;1040;1446387\",\"rsmi\":\"O[C:19]([C@H:10]([CH2:9][c:8]1[cH:7][cH:6][c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:25][cH:24]1)[NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])=[O:20].[NH:21]([CH3:22])[CH3:23]>C1CCOC1.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][C@H:10]([NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[C:19](=[O:20])[N:21]([CH3:22])[CH3:23])[cH:24][cH:25]1\"}",
"molecule": {
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"inchikey": "WWWLFAMMNRYEAM-INIZCTEOSA-N",
"smiles": "CC(C)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C)cc1"
},
"children": [
{
"id": "cmisc08af02v55idd4gcvppf3",
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"parentId": "cmisc08af02v35iddblb5t9ag",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130296327A1;1038;1446386\",\"rsmi\":\"C[O:21][C:19]([C@H:10]([CH2:9][c:8]1[cH:7][cH:6][c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:23][cH:22]1)[NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])=[O:20]>CO.O.[Li+].O>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][cH:7][c:8]([CH2:9][C@H:10]([NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[C:19](=[O:20])[OH:21])[cH:22][cH:23]1\"}",
"molecule": {
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"inchikey": "XEKGNAQORBPDEJ-AWEZNQCLSA-N",
"smiles": "CC(C)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1"
},
"children": [
{
"id": "cmisc08af02v75iddq0lmrfhz",
"routeId": "cmisc08ad02uz5idde1uy3wln",
"moleculeId": "fnb6ri8m25op4lqxodo3f1u4",
"parentId": "cmisc08af02v55idd4gcvppf3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130296327A1;1024;1446380\",\"rsmi\":\"I[CH:12]([CH3:13])[CH3:14].[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[cH:8][cH:9][c:10]([OH:11])[cH:15][cH:16]1)[NH:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24]>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH:12]([CH3:13])[CH3:14])[cH:15][cH:16]1)[NH:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24]\"}",
"molecule": {
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"inchikey": "AHIJVAOXFJEFGI-HNNXBMFYSA-N",
"smiles": "COC(=O)[C@H](Cc1ccc(OC(C)C)cc1)NC(=O)OC(C)(C)C"
},
"children": [
{
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"moleculeId": "xcws61u1ty1es8n3ubax7i1u",
"parentId": "cmisc08af02v75iddq0lmrfhz",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "FMKOJHQHASLBPH-UHFFFAOYSA-N",
"smiles": "CC(C)I"
},
"children": []
},
{
"id": "cmisc08af02v95idd8xknjyzn",
"routeId": "cmisc08ad02uz5idde1uy3wln",
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"molecule": {
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"smiles": "COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C"
},
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}
]
}
]
},
{
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"reactionHash": null,
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"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
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}
]
}
]
},
{
"id": "cmisc08af02v25iddln727a62",
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"metadata": "{\"ID\":\"US20130296327A1;0664;1446246\",\"rsmi\":\"C[O:16][C:14]([c:13]1[cH:12][c:11]2[n:10][c:8]([NH2:9])[n:7][c:6]([N:5]3[CH2:4][CH2:3][N:2]([CH3:1])[CH2:21][CH2:20]3)[c:19]2[cH:18][cH:17]1)=[O:15]>CO.O.[Li+].O>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[n:7][c:8]([NH2:9])[n:10][c:11]3[cH:12][c:13]([C:14](=[O:15])[OH:16])[cH:17][cH:18][c:19]23)[CH2:20][CH2:21]1\"}",
"molecule": {
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},
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]
}
]
}
}