Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCCc1ccc(OCc2ccccc2)c(NC=O)c1
InChiKey
DMPYEFKILBFGEP-UHFFFAOYSA-N
Route Content Hash
df8efad33d25fcef888a1c0db41f34bc6d148abfff25703ab0c67d98d063112a
Route Signature
2027b5a71251e18762b00efb9a265edb3dcd8fdb613f2ba77c273073da3369a2
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b1g04e47qdd7auz2h5e",
"signature": "2027b5a71251e18762b00efb9a265edb3dcd8fdb613f2ba77c273073da3369a2",
"contentHash": "df8efad33d25fcef888a1c0db41f34bc6d148abfff25703ab0c67d98d063112a",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b1g04e37qddtizbv3lf",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00056",
"moleculeId": "dntjfg5i60r75sgxqbnpgf08",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dntjfg5i60r75sgxqbnpgf08",
"inchikey": "DMPYEFKILBFGEP-UHFFFAOYSA-N",
"smiles": "NCCc1ccc(OCc2ccccc2)c(NC=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b1h04e57qdd25wjp1gi",
"routeId": "cmisc0b1g04e47qdd7auz2h5e",
"moleculeId": "dntjfg5i60r75sgxqbnpgf08",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04958026;;218704\",\"rsmi\":\"O=[CH:8][OH:9].[NH2:1][CH2:2][CH2:3][c:4]1[cH:5][c:6]([NH2:7])[c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1>CC(=O)OC(C)=O.Cl.ClC(Cl)Cl.O>[NH2:1][CH2:2][CH2:3][c:4]1[cH:5][c:6]([NH:7][CH:8]=[O:9])[c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "dntjfg5i60r75sgxqbnpgf08",
"inchikey": "DMPYEFKILBFGEP-UHFFFAOYSA-N",
"smiles": "NCCc1ccc(OCc2ccccc2)c(NC=O)c1"
},
"children": [
{
"id": "cmisc0b1h04e67qddwh6mf81a",
"routeId": "cmisc0b1g04e47qdd7auz2h5e",
"moleculeId": "x2ow3jfpz2dkdsu81uq115u6",
"parentId": "cmisc0b1h04e57qdd25wjp1gi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04958026;;218682\",\"rsmi\":\"[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([NH2:7])[c:8]([O:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1>N.[Ni]>[NH2:1][CH2:2][CH2:3][c:4]1[cH:5][c:6]([NH2:7])[c:8]([O:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "x2ow3jfpz2dkdsu81uq115u6",
"inchikey": "PCIUVIFUPQAOOH-UHFFFAOYSA-N",
"smiles": "NCCc1ccc(OCc2ccccc2)c(N)c1"
},
"children": [
{
"id": "cmisc0b1h04e87qddayq4lurb",
"routeId": "cmisc0b1g04e47qdd7auz2h5e",
"moleculeId": "k16cn7yt0la2djo2a81rj8n0",
"parentId": "cmisc0b1h04e67qddwh6mf81a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04958026;;218681\",\"rsmi\":\"O=[N+:7]([O-])[c:6]1[cH:5][c:4]([CH2:3][C:2]#[N:1])[cH:18][cH:17][c:8]1[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1>CO.[H][H].[Ni]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([NH2:7])[c:8]([O:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "k16cn7yt0la2djo2a81rj8n0",
"inchikey": "GHMDWGDVQOFDJA-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(OCc2ccccc2)c(N)c1"
},
"children": [
{
"id": "cmisc0b1h04e97qdd2rk0d099",
"routeId": "cmisc0b1g04e47qdd7auz2h5e",
"moleculeId": "wnpvn3idjy2ekjhhhqfb0mft",
"parentId": "cmisc0b1h04e87qddayq4lurb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04958026;;218680\",\"rsmi\":\"Cl[CH2:3][c:4]1[cH:5][c:6]([N+:7](=[O:8])[O-:9])[c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1.[N:1]#[CH:2]>CS(C)=O.[Na+]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([N+:7](=[O:8])[O-:9])[c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "wnpvn3idjy2ekjhhhqfb0mft",
"inchikey": "NZYBPPHFWOWHIX-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc0b1h04ea7qddrpkozje5",
"routeId": "cmisc0b1g04e47qdd7auz2h5e",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0b1h04e97qdd2rk0d099",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc0b1h04eb7qddn80g0xqt",
"routeId": "cmisc0b1g04e47qdd7auz2h5e",
"moleculeId": "cmeyh0gqqm97f05hsve4l4zn",
"parentId": "cmisc0b1h04e97qdd2rk0d099",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04958026;;218679\",\"rsmi\":\"O=S(Cl)[Cl:18].O[CH2:17][c:16]1[cH:15][cH:14][c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:4]([N+:2](=[O:1])[O-:3])[cH:19]1>>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15][c:16]([CH2:17][Cl:18])[cH:19]1\"}",
"molecule": {
"id": "cmeyh0gqqm97f05hsve4l4zn",
"inchikey": "MRZGXESRGMUYBW-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(CCl)ccc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc0b1i04ec7qddqsvrysht",
"routeId": "cmisc0b1g04e47qdd7auz2h5e",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0b1h04eb7qddn80g0xqt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
},
{
"id": "cmisc0b1i04ed7qddummf3mph",
"routeId": "cmisc0b1g04e47qdd7auz2h5e",
"moleculeId": "c92jav1cfup71bqupeejd21v",
"parentId": "cmisc0b1h04eb7qddn80g0xqt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04958026;;218678\",\"rsmi\":\"[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15][c:16]([CH:17]=[O:18])[cH:19]1>CO.Cl.B.[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15][c:16]([CH2:17][OH:18])[cH:19]1\"}",
"molecule": {
"id": "c92jav1cfup71bqupeejd21v",
"inchikey": "OSTBLDHANBUNQO-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(CO)ccc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc0b1i04ee7qdd9pd0xs1e",
"routeId": "cmisc0b1g04e47qdd7auz2h5e",
"moleculeId": "tcxxjsmiqndy0eq7kc6khxe7",
"parentId": "cmisc0b1i04ed7qddummf3mph",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04958026;;218677\",\"rsmi\":\"Cl[CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1.[O:1]=[CH:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[c:9]([OH:10])[cH:18][cH:19]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[O:1]=[CH:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "tcxxjsmiqndy0eq7kc6khxe7",
"inchikey": "VJANVDWJMIGNFW-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc0b1i04ef7qddsl4fz6jp",
"routeId": "cmisc0b1g04e47qdd7auz2h5e",
"moleculeId": "rjoajztforzyf3i1ghvy2thb",
"parentId": "cmisc0b1i04ee7qdd9pd0xs1e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rjoajztforzyf3i1ghvy2thb",
"inchikey": "KCXMKQUNVWSEMD-UHFFFAOYSA-N",
"smiles": "ClCc1ccccc1"
},
"children": []
},
{
"id": "cmisc0b1i04eg7qdd3k1ie5d0",
"routeId": "cmisc0b1g04e47qdd7auz2h5e",
"moleculeId": "nzglcrrkdzfq55vwojobjhu8",
"parentId": "cmisc0b1i04ee7qdd9pd0xs1e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nzglcrrkdzfq55vwojobjhu8",
"inchikey": "YTHJCZRFJGXPTL-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)c([N+](=O)[O-])c1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
},
{
"id": "cmisc0b1h04e77qddq3t4g7eb",
"routeId": "cmisc0b1g04e47qdd7auz2h5e",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisc0b1h04e57qdd25wjp1gi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"children": []
}
]
}
}