Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChiKey
FSIRKUPBVXWJCA-UHFFFAOYSA-N
Route Content Hash
b3764865963b19b74381c5330ddf624711f1e8ff2bad4fd12be5b2b1825128d2
Route Signature
7d3694e1850e3f8e1aa632c0cb9ffc8c70b354c69b27c4a7e15732ae2af8bb1c
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dbo02pca8ddml07yeec",
"signature": "5c822bcf3e2042cf8e6679cd37cfd6873b452b24e5c3c5af328933040cc6ff42",
"contentHash": "26831077e2bde1764ebb26a5fc155426a4148879566f5088e9f3cf57f267abf5",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0dbk02opa8dd5hbcymik",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00929",
"moleculeId": "jcmylmj25m5pqp6718ipbrgn",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jcmylmj25m5pqp6718ipbrgn",
"inchikey": "FSIRKUPBVXWJCA-UHFFFAOYSA-N",
"smiles": "CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0dbo02pda8ddjpn9io9p",
"routeId": "cmisc0dbo02pca8ddml07yeec",
"moleculeId": "jcmylmj25m5pqp6718ipbrgn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185777A1;0398;1899378\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2.[CH3:1][NH:2][OH:3]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][N:2]([OH:3])[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2\"}",
"molecule": {
"id": "jcmylmj25m5pqp6718ipbrgn",
"inchikey": "FSIRKUPBVXWJCA-UHFFFAOYSA-N",
"smiles": "CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"children": [
{
"id": "cmisc0dbo02pea8ddqrqdjad5",
"routeId": "cmisc0dbo02pca8ddml07yeec",
"moleculeId": "byxq7wrky2mp0ai6vqnjlmla",
"parentId": "cmisc0dbo02pda8ddjpn9io9p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "byxq7wrky2mp0ai6vqnjlmla",
"inchikey": "CPQCSJYYDADLCZ-UHFFFAOYSA-N",
"smiles": "CNO"
},
"children": []
},
{
"id": "cmisc0dbo02pfa8ddwd04rwp6",
"routeId": "cmisc0dbo02pca8ddml07yeec",
"moleculeId": "c9em0ppfoy13wcc0qkvk16l2",
"parentId": "cmisc0dbo02pda8ddjpn9io9p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185777A1;0384;1899373\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[n:5][nH:6][c:7]2[c:8]1[CH2:9][N:10]([C:11](=[O:12])[NH:13][c:14]1[cH:15][c:16]([Cl:17])[cH:18][cH:19][cH:20]1)[CH2:21][CH2:22]2>C1CCOC1.CCOC(C)=O.Cl.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[n:5][nH:6][c:7]2[c:8]1[CH2:9][N:10]([C:11](=[O:12])[NH:13][c:14]1[cH:15][c:16]([Cl:17])[cH:18][cH:19][cH:20]1)[CH2:21][CH2:22]2\"}",
"molecule": {
"id": "c9em0ppfoy13wcc0qkvk16l2",
"inchikey": "YWMWCCKZTBJBJV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"children": [
{
"id": "cmisc0dbp02pga8dd6xvsz2kt",
"routeId": "cmisc0dbo02pca8ddml07yeec",
"moleculeId": "rzhchrl88uwu5gclemz5ax8l",
"parentId": "cmisc0dbo02pfa8ddwd04rwp6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185777A1;0395;1899376\",\"rsmi\":\"[C:13](=[O:14])=[N:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][NH:12][CH2:23][CH2:24]2>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2\"}",
"molecule": {
"id": "rzhchrl88uwu5gclemz5ax8l",
"inchikey": "SUUNXJMHBFNPRI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"children": [
{
"id": "cmisc0dbp02pha8ddct1oe8it",
"routeId": "cmisc0dbo02pca8ddml07yeec",
"moleculeId": "vr4jpt0r7xcrb0w6i8xq65lm",
"parentId": "cmisc0dbp02pga8dd6xvsz2kt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vr4jpt0r7xcrb0w6i8xq65lm",
"inchikey": "PMOHZPNLNJKKRE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CNCC2"
},
"children": []
},
{
"id": "cmisc0dbp02pia8ddebvlug0m",
"routeId": "cmisc0dbo02pca8ddml07yeec",
"moleculeId": "r8rqf3nbtp680yy4fp5orgeh",
"parentId": "cmisc0dbp02pga8dd6xvsz2kt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r8rqf3nbtp680yy4fp5orgeh",
"inchikey": "HHIRBXHEYVDUAM-UHFFFAOYSA-N",
"smiles": "O=C=Nc1cccc(Cl)c1"
},
"children": []
}
]
}
]
}
]
}
}