Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Cl)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O
InChiKey
QIQNEGAIHWOMFH-UHFFFAOYSA-N
Route Content Hash
7a418f30608113fbc8bfca5945a8b6f2495a5d0814a51056e10e25dc3b28e4d5
Route Signature
ace877c76e2c4873805fc33596f8afa2288f1f2b738b08171adc0a0db0877e8e
Synthesis route with 5 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc0092029019dd6481ofg5",
"signature": "ace877c76e2c4873805fc33596f8afa2288f1f2b738b08171adc0a0db0877e8e",
"contentHash": "7a418f30608113fbc8bfca5945a8b6f2495a5d0814a51056e10e25dc3b28e4d5",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0092028z19ddltv535he",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01407",
"moleculeId": "lfg6bbsqjaqbfmins5h6o4ho",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lfg6bbsqjaqbfmins5h6o4ho",
"inchikey": "QIQNEGAIHWOMFH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0092029119ddesvoxexv",
"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "lfg6bbsqjaqbfmins5h6o4ho",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0701;1718311\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]>CN(C)C=O.ClCCl>[O:1]=[C:2]([Cl:3])[CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]\"}",
"molecule": {
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"inchikey": "QIQNEGAIHWOMFH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"children": []
},
{
"id": "cmisc0093029319dd6ey9b0z6",
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"moleculeId": "izv2thp5io8g1bxsu0z8696j",
"parentId": "cmisc0092029119ddesvoxexv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0700;1718310\",\"rsmi\":\"CC(C)(C)[O:3][C:2](=[O:1])[CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]>O=C(O)C(F)(F)F>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]\"}",
"molecule": {
"id": "izv2thp5io8g1bxsu0z8696j",
"inchikey": "XMSDRSYXLUAWFR-UHFFFAOYSA-N",
"smiles": "O=C(O)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O"
},
"children": [
{
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"parentId": "cmisc0093029319dd6ey9b0z6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0699;1718309\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:18][CH2:17][O:16][CH2:15][CH2:14][O:13][CH2:12][CH2:11][O:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])cc1.[NH:19]1[C:20](=[O:21])[c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2[C:28]1=[O:29]>CN(C)C=O.O.[K]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][O:10][CH2:11][CH2:12][O:13][CH2:14][CH2:15][O:16][CH2:17][CH2:18][N:19]1[C:20](=[O:21])[c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2[C:28]1=[O:29]\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O"
},
"children": [
{
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"parentId": "cmisc0093029419ddufjvwdrz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0698;1718308\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:29][cH:28]1)(=[O:7])=[O:8].[OH:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][O:15][CH2:16][CH2:17][O:18][CH2:19][CH2:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27]>c1ccncc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][O:15][CH2:16][CH2:17][O:18][CH2:19][CH2:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[cH:28][cH:29]1\"}",
"molecule": {
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"inchikey": "AAQWIVKRAHBPDM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCCOCCOCCOCCC(=O)OC(C)(C)C)cc1"
},
"children": [
{
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"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "jie5i6lek79zb1oew9ivk5f7",
"parentId": "cmisc0093029519dd0awo401t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0697;1718307\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH:8]=[CH2:9].[OH:10][CH2:11][CH2:12][O:13][CH2:14][CH2:15][O:16][CH2:17][CH2:18][OH:19]>C1CCOC1.Cl.[Na].[Na]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][O:10][CH2:11][CH2:12][O:13][CH2:14][CH2:15][O:16][CH2:17][CH2:18][OH:19]\"}",
"molecule": {
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"inchikey": "KSXVEOLRERRELV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCOCCOCCOCCO"
},
"children": [
{
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"molecule": {
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"inchikey": "ISXSCDLOGDJUNJ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OC(C)(C)C"
},
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},
{
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"moleculeId": "o0mtc10nhm672r6ci3t577xz",
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"reactionHash": null,
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"molecule": {
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"inchikey": "ZIBGPFATKBEMQZ-UHFFFAOYSA-N",
"smiles": "OCCOCCOCCO"
},
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}
]
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{
"id": "cmisc0093029819dd5wgnxf3d",
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"molecule": {
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"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
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}
]
},
{
"id": "cmisc0093029619ddrvwkl40c",
"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "ot0t5qfibenpb11gezh6uma6",
"parentId": "cmisc0093029419ddufjvwdrz",
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"reactionHash": null,
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"molecule": {
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"inchikey": "XKJCHHZQLQNZHY-UHFFFAOYSA-N",
"smiles": "O=C1N=C(O)c2ccccc21"
},
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}
]
}
]
}
]
}
}