Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC1(c2ccnc(Br)c2)CC1
InChiKey
RDUISJDOWOIILY-UHFFFAOYSA-N
Route Content Hash
d8b619e305b6fc53f4b11f24653cca2c91ef123b1eefa67207d7067c040804e0
Route Signature
2f8093723596db3bac0518e3aa5150815bb770a2ed3252352fb3ae7af20b183b
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00kp03ke19ddb2g1kdoo",
"signature": "2f8093723596db3bac0518e3aa5150815bb770a2ed3252352fb3ae7af20b183b",
"contentHash": "d8b619e305b6fc53f4b11f24653cca2c91ef123b1eefa67207d7067c040804e0",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00kp03kd19ddywsagzli",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00285",
"moleculeId": "o5uwrv207mr7n2c0q7id5ep4",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o5uwrv207mr7n2c0q7id5ep4",
"inchikey": "RDUISJDOWOIILY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2ccnc(Br)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00kq03kf19ddocmrm6xa",
"routeId": "cmisc00kp03ke19ddb2g1kdoo",
"moleculeId": "o5uwrv207mr7n2c0q7id5ep4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120270870A1;0175;1289472\",\"rsmi\":\"O[C:6](=[O:7])[C:9]1([c:10]2[cH:11][c:12]([Br:13])[n:14][cH:15][cH:16]2)[CH2:17][CH2:18]1.[CH3:1][C:2]([CH3:3])([CH3:4])[OH:5].[N-]=[N+]=[N:8]P(=O)(c1ccccc1)c1ccccc1>CCN(CC)CC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C:9]1([c:10]2[cH:11][c:12]([Br:13])[n:14][cH:15][cH:16]2)[CH2:17][CH2:18]1\"}",
"molecule": {
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"inchikey": "RDUISJDOWOIILY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2ccnc(Br)c2)CC1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
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},
{
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"metadata": "{\"ID\":\"US20120270870A1;0174;1289471\",\"rsmi\":\"CC(C)(C)[OH:3].[O:1]=[CH:2][C:4]1([c:5]2[cH:6][c:7]([Br:8])[n:9][cH:10][cH:11]2)[CH2:12][CH2:13]1>CC=C(C)C.O.O.O=P(O)(O)O.[Na+].[Na+].[O-][Cl+]O>[O:1]=[C:2]([OH:3])[C:4]1([c:5]2[cH:6][c:7]([Br:8])[n:9][cH:10][cH:11]2)[CH2:12][CH2:13]1\"}",
"molecule": {
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"inchikey": "IPHJRNBPNWSYIK-UHFFFAOYSA-N",
"smiles": "O=C(O)C1(c2ccnc(Br)c2)CC1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CC(C)(C)O"
},
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},
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20120270870A1;0173;1289470\",\"rsmi\":\"CCOC(C)=[O:1].N#[C:2][C:3]1([c:4]2[cH:5][c:6]([Br:7])[n:8][cH:9][cH:10]2)[CH2:11][CH2:12]1>CC(C)C[AlH]CC(C)C.Cc1ccccc1.O=S(=O)(O)O>[O:1]=[CH:2][C:3]1([c:4]2[cH:5][c:6]([Br:7])[n:8][cH:9][cH:10]2)[CH2:11][CH2:12]1\"}",
"molecule": {
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"smiles": "O=CC1(c2ccnc(Br)c2)CC1"
},
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"molecule": {
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"smiles": "CCOC(C)=O"
},
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{
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"metadata": "{\"ID\":\"US20120270870A1;0172;1289469\",\"rsmi\":\"Br[CH2:11][CH2:12]Br.[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([Br:7])[n:8][cH:9][cH:10]1>CCOC(C)=O.CCOCC.CS(C)=O.O.[HH].[Na+]>[N:1]#[C:2][C:3]1([c:4]2[cH:5][c:6]([Br:7])[n:8][cH:9][cH:10]2)[CH2:11][CH2:12]1\"}",
"molecule": {
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"inchikey": "HKLRZPZCPJJBTP-UHFFFAOYSA-N",
"smiles": "N#CC1(c2ccnc(Br)c2)CC1"
},
"children": [
{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20120270870A1;0171;1289468\",\"rsmi\":\"CS(=O)(=O)O[CH2:3][c:4]1[cH:5][c:6]([Br:7])[n:8][cH:9][cH:10]1.[N:1]#[CH:2]>CCO.CCOC(C)=O.O.O=C(O)O.[K+].[Na+]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([Br:7])[n:8][cH:9][cH:10]1\"}",
"molecule": {
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"molecule": {
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"smiles": "C#N"
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{
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"metadata": "{\"ID\":\"US20120270870A1;0170;1289467\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][c:7]1[cH:8][c:9]([Br:10])[n:11][cH:12][cH:13]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][c:7]1[cH:8][c:9]([Br:10])[n:11][cH:12][cH:13]1\"}",
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{
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]
}
]
}
]
},
{
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]
}
}