Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)CCCNC(=O)c1cc(-c2ccc(F)cc2)on1
InChiKey
BMRUVUOCICGDSX-UHFFFAOYSA-N
Route Content Hash
f746cdef24d6f788da9351aa1e1bff89ccd100bd9c5d35fef49a13dfaa0ce7f7
Route Signature
efa336cf76e87d758d5b9be449cc6ceec6b773f8960ad590fcb2d44c047db62f
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ap02ff19ddy2wlo8vi",
"signature": "efa336cf76e87d758d5b9be449cc6ceec6b773f8960ad590fcb2d44c047db62f",
"contentHash": "f746cdef24d6f788da9351aa1e1bff89ccd100bd9c5d35fef49a13dfaa0ce7f7",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00ap02fe19ddez29wj44",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08986",
"moleculeId": "mqud7b38fj34bqtt1vitmjk1",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mqud7b38fj34bqtt1vitmjk1",
"inchikey": "BMRUVUOCICGDSX-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCNC(=O)c1cc(-c2ccc(F)cc2)on1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ap02fg19dduni4ldb8",
"routeId": "cmisc00ap02ff19ddy2wlo8vi",
"moleculeId": "mqud7b38fj34bqtt1vitmjk1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0137;1873732\",\"rsmi\":\"C[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH2:6][NH:7][C:8](=[O:9])[c:10]1[n:11][o:12][c:13](-[c:14]2[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]2)[cH:21]1>C1CCOC1.O.[Li+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][NH:7][C:8](=[O:9])[c:10]1[n:11][o:12][c:13](-[c:14]2[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]2)[cH:21]1\"}",
"molecule": {
"id": "mqud7b38fj34bqtt1vitmjk1",
"inchikey": "BMRUVUOCICGDSX-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCNC(=O)c1cc(-c2ccc(F)cc2)on1"
},
"children": [
{
"id": "cmisc00ap02fh19ddazual6na",
"routeId": "cmisc00ap02ff19ddy2wlo8vi",
"moleculeId": "l1ba03kdpp7itfg5y2jmqsz1",
"parentId": "cmisc00ap02fg19dduni4ldb8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0136;1873731\",\"rsmi\":\"O[C:9](=[O:10])[c:11]1[n:12][o:13][c:14](-[c:15]2[cH:16][cH:17][c:18]([F:19])[cH:20][cH:21]2)[cH:22]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][NH2:8]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][CH2:7][NH:8][C:9](=[O:10])[c:11]1[n:12][o:13][c:14](-[c:15]2[cH:16][cH:17][c:18]([F:19])[cH:20][cH:21]2)[cH:22]1\"}",
"molecule": {
"id": "l1ba03kdpp7itfg5y2jmqsz1",
"inchikey": "IZUDAJTXEXCTDA-UHFFFAOYSA-N",
"smiles": "COC(=O)CCCNC(=O)c1cc(-c2ccc(F)cc2)on1"
},
"children": [
{
"id": "cmisc00ap02fi19dduaf95r9p",
"routeId": "cmisc00ap02ff19ddy2wlo8vi",
"moleculeId": "kya7p6ryahdfw9hdha700re8",
"parentId": "cmisc00ap02fh19ddazual6na",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kya7p6ryahdfw9hdha700re8",
"inchikey": "KVQGGLZHHFGHPU-UHFFFAOYSA-N",
"smiles": "COC(=O)CCCN"
},
"children": []
},
{
"id": "cmisc00aq02fj19ddy43fmcce",
"routeId": "cmisc00ap02ff19ddy2wlo8vi",
"moleculeId": "nczlpc01m12cm0jg982r12f7",
"parentId": "cmisc00ap02fh19ddazual6na",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0131;1873727\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[n:5][o:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[cH:15]1>C1CCOC1.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[n:5][o:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[cH:15]1\"}",
"molecule": {
"id": "nczlpc01m12cm0jg982r12f7",
"inchikey": "OFWUBERMKPVMCT-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(-c2ccc(F)cc2)on1"
},
"children": [
{
"id": "cmisc00aq02fk19ddz27whx77",
"routeId": "cmisc00ap02ff19ddy2wlo8vi",
"moleculeId": "kdwezsk4rs6neqcxkqlp56t6",
"parentId": "cmisc00aq02fj19ddy43fmcce",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0130;1873726\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:17][C:9](=O)[c:10]1[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]1.[NH2:7][OH:8]>CCO.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][o:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]2)[cH:17]1\"}",
"molecule": {
"id": "kdwezsk4rs6neqcxkqlp56t6",
"inchikey": "IYDBYHCVVNAFSM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(F)cc2)on1"
},
"children": [
{
"id": "cmisc00aq02fl19ddz717zf1p",
"routeId": "cmisc00ap02ff19ddy2wlo8vi",
"moleculeId": "tjx3pec3icsdpb9zirxzmvq1",
"parentId": "cmisc00aq02fk19ddz27whx77",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0129;1873725\",\"rsmi\":\"CCO[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7].[CH3:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1>Cc1ccccc1.O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[CH2:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "tjx3pec3icsdpb9zirxzmvq1",
"inchikey": "LVLZSYCLOPEBSR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)CC(=O)c1ccc(F)cc1"
},
"children": [
{
"id": "cmisc00aq02fn19ddpjxzht36",
"routeId": "cmisc00ap02ff19ddy2wlo8vi",
"moleculeId": "a0j8108io170eqjfr839ni51",
"parentId": "cmisc00aq02fl19ddz717zf1p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a0j8108io170eqjfr839ni51",
"inchikey": "ZDPAWHACYDRYIW-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(F)cc1"
},
"children": []
},
{
"id": "cmisc00aq02fo19ddbnos50dk",
"routeId": "cmisc00ap02ff19ddy2wlo8vi",
"moleculeId": "xkkag5bit55pvgpjepliywrf",
"parentId": "cmisc00aq02fl19ddz717zf1p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xkkag5bit55pvgpjepliywrf",
"inchikey": "WYACBZDAHNBPPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)OCC"
},
"children": []
}
]
},
{
"id": "cmisc00aq02fm19dd9bu90hbj",
"routeId": "cmisc00ap02ff19ddy2wlo8vi",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc00aq02fk19ddz27whx77",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
]
}
]
}
}