Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChiKey
ISXOYSHXDPBWKI-UHFFFAOYSA-N
Route Content Hash
c2e2319da0e57212dcc3d19e9f893da4261294e5e74c55406bc1032cf521317b
Route Signature
11c1ee54472f9b9a02eea063a3da7b8d241cfb650200054fb14e123e1fad318e
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": "cmisc0am902p27qdd3nz9jhm6",
"signature": "11c1ee54472f9b9a02eea063a3da7b8d241cfb650200054fb14e123e1fad318e",
"contentHash": "c2e2319da0e57212dcc3d19e9f893da4261294e5e74c55406bc1032cf521317b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0am802p17qdddmddeex7",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02202",
"moleculeId": "wiodi9db560szjdgbik3zk9v",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wiodi9db560szjdgbik3zk9v",
"inchikey": "ISXOYSHXDPBWKI-UHFFFAOYSA-N",
"smiles": "CN1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4cccc(C#N)c4)c3)sc2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0am902p37qdd0o8t854m",
"routeId": "cmisc0am902p27qdd3nz9jhm6",
"moleculeId": "wiodi9db560szjdgbik3zk9v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120178752A1;0128;1240081\",\"rsmi\":\"O[C:11](=[O:12])[c:13]1[cH:14][c:15]([O:16][CH2:17][C:18](=[O:19])[NH:20][c:21]2[cH:22][c:23]([C:24]#[N:25])[cH:26][cH:27][cH:28]2)[cH:29][cH:30][cH:31]1.[CH3:1][N:2]1[CH2:3][CH2:4][c:5]2[c:6]([s:8][c:9]([NH2:10])[n:32]2)[CH2:7]1>CCN(C(C)C)C(C)C.CN(C)C=O.O>[CH3:1][N:2]1[CH2:3][CH2:4][c:5]2[c:6]([s:8][c:9]([NH:10][C:11](=[O:12])[c:13]3[cH:14][c:15]([O:16][CH2:17][C:18](=[O:19])[NH:20][c:21]4[cH:22][c:23]([C:24]#[N:25])[cH:26][cH:27][cH:28]4)[cH:29][cH:30][cH:31]3)[n:32]2)[CH2:7]1\"}",
"molecule": {
"id": "wiodi9db560szjdgbik3zk9v",
"inchikey": "ISXOYSHXDPBWKI-UHFFFAOYSA-N",
"smiles": "CN1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4cccc(C#N)c4)c3)sc2C1"
},
"children": [
{
"id": "cmisc0ama02p47qddo3750tzt",
"routeId": "cmisc0am902p27qdd3nz9jhm6",
"moleculeId": "fthi528fwmptl2eo2jyokgbp",
"parentId": "cmisc0am902p37qdd0o8t854m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fthi528fwmptl2eo2jyokgbp",
"inchikey": "SAFPFEWXCCYGOX-UHFFFAOYSA-N",
"smiles": "CN1CCc2nc(N)sc2C1"
},
"children": []
},
{
"id": "cmisc0ama02p57qdd18lz0o51",
"routeId": "cmisc0am902p27qdd3nz9jhm6",
"moleculeId": "yzcvqch4q5aeja3x3pfhw8or",
"parentId": "cmisc0am902p37qdd0o8t854m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120178752A1;0127;1240080\",\"rsmi\":\"C[O:20][C:18]([c:17]1[cH:16][cH:15][cH:14][c:13]([O:12][CH2:11][C:9]([NH:8][c:7]2[cH:6][cH:5][cH:4][c:3]([C:2]#[N:1])[cH:22]2)=[O:10])[cH:21]1)=[O:19]>CO.Cl.O.[Li+].O>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[CH2:11][O:12][c:13]2[cH:14][cH:15][cH:16][c:17]([C:18](=[O:19])[OH:20])[cH:21]2)[cH:22]1\"}",
"molecule": {
"id": "yzcvqch4q5aeja3x3pfhw8or",
"inchikey": "DOIXOXUYNBNJKT-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(NC(=O)COc2cccc(C(=O)O)c2)c1"
},
"children": [
{
"id": "cmisc0ama02p67qddt4cypicu",
"routeId": "cmisc0am902p27qdd3nz9jhm6",
"moleculeId": "jzk6rcljirmi3jm68vz8ji0i",
"parentId": "cmisc0ama02p57qdd18lz0o51",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120178752A1;0126;1240079\",\"rsmi\":\"O[C:10]([CH2:9][O:8][c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:23][cH:22][cH:21]1)=[O:11].[NH2:12][c:13]1[cH:14][c:15]([C:16]#[N:17])[cH:18][cH:19][cH:20]1>CO.O.O=P(Cl)(Cl)Cl.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][C:10](=[O:11])[NH:12][c:13]2[cH:14][c:15]([C:16]#[N:17])[cH:18][cH:19][cH:20]2)[cH:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "jzk6rcljirmi3jm68vz8ji0i",
"inchikey": "HHLFAMATIPFKTI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(OCC(=O)Nc2cccc(C#N)c2)c1"
},
"children": [
{
"id": "cmisc0amb02p77qddkvhuqfl6",
"routeId": "cmisc0am902p27qdd3nz9jhm6",
"moleculeId": "ydb6qcfi6b4vuu3dtobftyfz",
"parentId": "cmisc0ama02p67qddt4cypicu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120178752A1;0125;1240078\",\"rsmi\":\"CC(C)(C)[O:12][C:10]([CH2:9][O:8][c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:15][cH:14][cH:13]1)=[O:11]>ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][C:10](=[O:11])[OH:12])[cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "ydb6qcfi6b4vuu3dtobftyfz",
"inchikey": "ILCRZAILLJZGHT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(OCC(=O)O)c1"
},
"children": [
{
"id": "cmisc0amb02p97qdd5lvo6uvi",
"routeId": "cmisc0am902p27qdd3nz9jhm6",
"moleculeId": "t1evlohgamhrrqwy7w8czdli",
"parentId": "cmisc0amb02p77qddkvhuqfl6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120178752A1;0124;1240077\",\"rsmi\":\"Br[CH2:9][C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:17][cH:18][cH:19]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "t1evlohgamhrrqwy7w8czdli",
"inchikey": "OSAIFPGOISKWPO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(OCC(=O)OC(C)(C)C)c1"
},
"children": [
{
"id": "cmisc0amb02pa7qdd8pk2pu7k",
"routeId": "cmisc0am902p27qdd3nz9jhm6",
"moleculeId": "dqst17sbnokhoeaygztn4mle",
"parentId": "cmisc0amb02p97qdd5lvo6uvi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqst17sbnokhoeaygztn4mle",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"children": []
},
{
"id": "cmisc0amb02pb7qdd0spju5rt",
"routeId": "cmisc0am902p27qdd3nz9jhm6",
"moleculeId": "h7ekzds1ii4nkudve7qzb2rz",
"parentId": "cmisc0amb02p97qdd5lvo6uvi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h7ekzds1ii4nkudve7qzb2rz",
"inchikey": "YKUCHDXIBAQWSF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(O)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0amb02p87qddcles6zxj",
"routeId": "cmisc0am902p27qdd3nz9jhm6",
"moleculeId": "bmpfg76ht4pfsz8g578jtw93",
"parentId": "cmisc0ama02p67qddt4cypicu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bmpfg76ht4pfsz8g578jtw93",
"inchikey": "NJXPYZHXZZCTNI-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(N)c1"
},
"children": []
}
]
}
]
}
]
}
}