Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(OCc2ccccc2)cc1C(=O)c1ncc(C)s1
InChiKey
NKAFQSPYTGLJOQ-UHFFFAOYSA-N
Route Signature
31595fe04aa31a4c465ed5da8f3548dcd4ad8a5ab1b5eb989d5e6865725ff480
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzu300ok19dd0e3ymfja",
"signature": "31595fe04aa31a4c465ed5da8f3548dcd4ad8a5ab1b5eb989d5e6865725ff480",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzu300oj19ddff8da2o5",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04280",
"moleculeId": "mxlxny270iol1vtu43rm6f5g",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mxlxny270iol1vtu43rm6f5g",
"inchikey": "NKAFQSPYTGLJOQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(OCc2ccccc2)cc1C(=O)c1ncc(C)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzu400ol19ddd56ubdx2",
"routeId": "cmisbzzu300ok19dd0e3ymfja",
"moleculeId": "mxlxny270iol1vtu43rm6f5g",
"parentId": null,
"reactionStepId": "pvb5t9akgzpxm0m7tt7mk3ns",
"isLeaf": false,
"molecule": {
"id": "mxlxny270iol1vtu43rm6f5g",
"inchikey": "NKAFQSPYTGLJOQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(OCc2ccccc2)cc1C(=O)c1ncc(C)s1"
},
"reactionStep": {
"id": "pvb5t9akgzpxm0m7tt7mk3ns",
"reactionHash": "15787b3cb11e833cebb993948682ccf0fcb50233ca0fdcca5e6923037cd03ac7",
"template": null,
"metadata": "{\"ID\":\"US20140296296A1;0143;1592869\",\"rsmi\":\"CO[C:5]([c:4]1[c:3]([O:2][CH3:1])[cH:24][cH:23][c:14]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:13]1)=[O:6].[cH:7]1[n:8][cH:9][c:10]([CH3:11])[s:12]1>C1CCOC1.Cl.O.[Li]CCCC>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[c:7]2[n:8][cH:9][c:10]([CH3:11])[s:12]2)[cH:13][c:14]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1\"}"
},
"children": [
{
"id": "cmisbzzu400om19dddumb45qi",
"routeId": "cmisbzzu300ok19dd0e3ymfja",
"moleculeId": "ix4atcwmszs8qaugiscdxwt0",
"parentId": "cmisbzzu400ol19ddd56ubdx2",
"reactionStepId": "qeqp08geqvyr5y7rzzy3eryf",
"isLeaf": false,
"molecule": {
"id": "ix4atcwmszs8qaugiscdxwt0",
"inchikey": "OVHKXTRVPPFECC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(OCc2ccccc2)ccc1OC"
},
"reactionStep": {
"id": "qeqp08geqvyr5y7rzzy3eryf",
"reactionHash": "135481b9b98544b5a11e93bdc8fb019ebad83a2d3196c6b05409c2c446e7e3c6",
"template": null,
"metadata": "{\"ID\":\"US20140296296A1;0141;1592868\",\"rsmi\":\"I[CH3:8].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH3:8])[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20]1\"}"
},
"children": [
{
"id": "cmisbzzu400oo19ddn1am3tcf",
"routeId": "cmisbzzu300ok19dd0e3ymfja",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzzu400om19dddumb45qi",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzu400op19ddg4hz70t0",
"routeId": "cmisbzzu300ok19dd0e3ymfja",
"moleculeId": "wqx0hmqybh8u9ghj9pn43qto",
"parentId": "cmisbzzu400om19dddumb45qi",
"reactionStepId": "vwwj4qd6g8adreyd6xbtq987",
"isLeaf": false,
"molecule": {
"id": "wqx0hmqybh8u9ghj9pn43qto",
"inchikey": "STKBIDZTDFSKEP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(OCc2ccccc2)ccc1O"
},
"reactionStep": {
"id": "vwwj4qd6g8adreyd6xbtq987",
"reactionHash": "48af6df90e562978e9771219a5f81b7d9105c37e8cef3dc9196ee400838fc289",
"template": null,
"metadata": "{\"ID\":\"US20140296296A1;0138;1592867\",\"rsmi\":\"Br[CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([OH:11])[cH:19]1>CO.CO.ClC(Cl)Cl.ClC(Cl)Cl.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19]1\"}"
},
"children": [
{
"id": "cmisbzzu400oq19ddmj0c3z57",
"routeId": "cmisbzzu300ok19dd0e3ymfja",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisbzzu400op19ddg4hz70t0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzu400or19ddnzzuly3b",
"routeId": "cmisbzzu300ok19dd0e3ymfja",
"moleculeId": "kgddel3axk8rwmcyxppke1w4",
"parentId": "cmisbzzu400op19ddg4hz70t0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kgddel3axk8rwmcyxppke1w4",
"inchikey": "XGDPKUKRQHHZTH-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(O)ccc1O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzzu400on19ddygcz0pcn",
"routeId": "cmisbzzu300ok19dd0e3ymfja",
"moleculeId": "su5az2s82b3cad248qel4np8",
"parentId": "cmisbzzu400ol19ddd56ubdx2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "su5az2s82b3cad248qel4np8",
"inchikey": "RLYUNPNLXMSXAX-UHFFFAOYSA-N",
"smiles": "Cc1cncs1"
},
"reactionStep": null,
"children": []
}
]
}
}