Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)Cn1ccc2cc(OCCCC#Cc3ccc(OC(F)(F)F)cc3)ccc21
InChiKey
XCEJIXMAQWPVCP-UHFFFAOYSA-N
Route Content Hash
a6d49fefc753cbc3bb2baffeadf95a70965d1016321323b8106a63ecb0bd1811
Route Signature
6c3689bfc8a67a54c8e978a900de9e8edc296a696b68261febe3475d1a6f0ce6
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": "cmisbzx1601ddzfddownhe7wt",
"signature": "6c3689bfc8a67a54c8e978a900de9e8edc296a696b68261febe3475d1a6f0ce6",
"contentHash": "a6d49fefc753cbc3bb2baffeadf95a70965d1016321323b8106a63ecb0bd1811",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzx1601dczfddlqys4ahl",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-07747",
"moleculeId": "qvy9z69hm2thdm565551y39c",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qvy9z69hm2thdm565551y39c",
"inchikey": "XCEJIXMAQWPVCP-UHFFFAOYSA-N",
"smiles": "O=C(O)Cn1ccc2cc(OCCCC#Cc3ccc(OC(F)(F)F)cc3)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx1701dezfddrdmaic9n",
"routeId": "cmisbzx1601ddzfddownhe7wt",
"moleculeId": "qvy9z69hm2thdm565551y39c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07405236B2;0241;848670\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][n:5]1[cH:6][cH:7][c:8]2[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][C:15]#[C:16][c:17]3[cH:18][cH:19][c:20]([O:21][C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]3)[cH:28][cH:29][c:30]12>[Li+].O>[O:1]=[C:2]([OH:3])[CH2:4][n:5]1[cH:6][cH:7][c:8]2[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][C:15]#[C:16][c:17]3[cH:18][cH:19][c:20]([O:21][C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]3)[cH:28][cH:29][c:30]12\"}",
"molecule": {
"id": "qvy9z69hm2thdm565551y39c",
"inchikey": "XCEJIXMAQWPVCP-UHFFFAOYSA-N",
"smiles": "O=C(O)Cn1ccc2cc(OCCCC#Cc3ccc(OC(F)(F)F)cc3)ccc21"
},
"children": [
{
"id": "cmisbzx1701dfzfdd4erjz7d3",
"routeId": "cmisbzx1601ddzfddownhe7wt",
"moleculeId": "z2l7z3l2jaq6zd4enrfl1hlc",
"parentId": "cmisbzx1701dezfddrdmaic9n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07405236B2;0239;848669\",\"rsmi\":\"O[CH2:14][CH2:15][CH2:16][C:17]#[C:18][c:19]1[cH:20][cH:21][c:22]([O:23][C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([OH:13])[cH:30][cH:31][c:32]12>CCCCP(CCCC)CCCC.CN(C)C(=O)N=NC(=O)N(C)C>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][CH2:14][CH2:15][CH2:16][C:17]#[C:18][c:19]3[cH:20][cH:21][c:22]([O:23][C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]3)[cH:30][cH:31][c:32]12\"}",
"molecule": {
"id": "z2l7z3l2jaq6zd4enrfl1hlc",
"inchikey": "WHEWNMULMHHZEQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1ccc2cc(OCCCC#Cc3ccc(OC(F)(F)F)cc3)ccc21"
},
"children": [
{
"id": "cmisbzx1701dgzfddbd6reh4z",
"routeId": "cmisbzx1601ddzfddownhe7wt",
"moleculeId": "cr3hquweeokhpgq7l989khke",
"parentId": "cmisbzx1701dfzfdd4erjz7d3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07405236B2;0237;848668\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:13][c:12]1[cH:11][c:10]2[cH:9][cH:8][n:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:16]2[cH:15][cH:14]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCOCC.O.F>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([OH:13])[cH:14][cH:15][c:16]12\"}",
"molecule": {
"id": "cr3hquweeokhpgq7l989khke",
"inchikey": "FKMUOQRGDODMEL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1ccc2cc(O)ccc21"
},
"children": [
{
"id": "cmisbzx1801dizfddcfct3t7t",
"routeId": "cmisbzx1601ddzfddownhe7wt",
"moleculeId": "vex5n6i1nkgmkz62y03ae89d",
"parentId": "cmisbzx1701dgzfddbd6reh4z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07405236B2;0235;848667\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[nH:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][Si:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22][c:23]12>CCOCC.CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][Si:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22][c:23]12\"}",
"molecule": {
"id": "vex5n6i1nkgmkz62y03ae89d",
"inchikey": "UYSYGFKMTQTZIN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1ccc2cc(O[Si](C)(C)C(C)(C)C)ccc21"
},
"children": [
{
"id": "cmisbzx1801dlzfddnvc0ncnd",
"routeId": "cmisbzx1601ddzfddownhe7wt",
"moleculeId": "fi9q1xu8kb83n4wre5j9x33q",
"parentId": "cmisbzx1801dizfddcfct3t7t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07405236B2;0233;848666\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[cH:10][cH:11][c:12]2[nH:13][cH:14][cH:15][c:16]2[cH:17]1>CCOCC.CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]2[nH:13][cH:14][cH:15][c:16]2[cH:17]1\"}",
"molecule": {
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"inchikey": "LUUANNCTVICLCJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc2[nH]ccc2c1"
},
"children": [
{
"id": "cmisbzx1801dnzfddue41bj8l",
"routeId": "cmisbzx1601ddzfddownhe7wt",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzx1801dlzfddnvc0ncnd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzx1801dozfddmehwobwu",
"routeId": "cmisbzx1601ddzfddownhe7wt",
"moleculeId": "jpq80o39093pppeqozhpcj97",
"parentId": "cmisbzx1801dlzfddnvc0ncnd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jpq80o39093pppeqozhpcj97",
"inchikey": "LMIQERWZRIFWNZ-UHFFFAOYSA-N",
"smiles": "Oc1ccc2[nH]ccc2c1"
},
"children": []
}
]
},
{
"id": "cmisbzx1801dmzfddvq01rpyi",
"routeId": "cmisbzx1601ddzfddownhe7wt",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisbzx1801dizfddcfct3t7t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzx1801dhzfddudm999sb",
"routeId": "cmisbzx1601ddzfddownhe7wt",
"moleculeId": "m0j49plbny1yg435huthz32p",
"parentId": "cmisbzx1701dfzfdd4erjz7d3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07405236B2;0198;848648\",\"rsmi\":\"I[c:7]1[cH:8][cH:9][c:10]([O:11][C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]1.[OH:1][CH2:2][CH2:3][CH2:4][C:5]#[CH:6]>C1CCNCC1.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[OH:1][CH2:2][CH2:3][CH2:4][C:5]#[C:6][c:7]1[cH:8][cH:9][c:10]([O:11][C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]1\"}",
"molecule": {
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"inchikey": "APPCQNCDQULMKN-UHFFFAOYSA-N",
"smiles": "OCCCC#Cc1ccc(OC(F)(F)F)cc1"
},
"children": [
{
"id": "cmisbzx1801djzfddejk5mm43",
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"parentId": "cmisbzx1801dhzfddudm999sb",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "CRWVOXFUXPYTRK-UHFFFAOYSA-N",
"smiles": "C#CCCCO"
},
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},
{
"id": "cmisbzx1801dkzfdd7rkgei2s",
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"moleculeId": "lxk6v57xabdefqyp5b3j7ni1",
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"molecule": {
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"smiles": "FC(F)(F)Oc1ccc(I)cc1"
},
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}
]
}
]
}
]
}
}