Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(C(=O)CCNC(=O)c2cc(-c3ccc(F)cc3)on2)CC1
InChiKey
BNHSFGDXBTZXKM-UHFFFAOYSA-N
Route Content Hash
f29cce1c13c6cfb907841bc58969e1df02e40e96f9e6f8f8008f84b0c53d5359
Route Signature
2058e242bd4fbb7f8092f775e61146b45193d142fad9e69e9a8ccda05eba9ba3
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dd002w3a8dd1mkio42w",
"signature": "2bf6d40e0587124f6497fb36e78fb064d8f37eeef8779f801cf22fa8a5c1a391",
"contentHash": "6a9242641e81472837d12205f869d54ec3d27f7cbd2cebe0754205f614c0de6f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0dcx02vpa8dds09z4ju1",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00643",
"moleculeId": "b4o44ytmjj3obncc5pd0ov8y",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b4o44ytmjj3obncc5pd0ov8y",
"inchikey": "BNHSFGDXBTZXKM-UHFFFAOYSA-N",
"smiles": "CN1CCN(C(=O)CCNC(=O)c2cc(-c3ccc(F)cc3)on2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0dd002w4a8ddrkd011bm",
"routeId": "cmisc0dd002w3a8dd1mkio42w",
"moleculeId": "b4o44ytmjj3obncc5pd0ov8y",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0134;1873730\",\"rsmi\":\"O[C:6](=[O:7])[CH2:8][CH2:9][NH:10][C:11](=[O:12])[c:13]1[n:14][o:15][c:16](-[c:17]2[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]2)[cH:24]1.[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:25][CH2:26]1>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]1[CH2:3][CH2:4][N:5]([C:6](=[O:7])[CH2:8][CH2:9][NH:10][C:11](=[O:12])[c:13]2[n:14][o:15][c:16](-[c:17]3[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]3)[cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "b4o44ytmjj3obncc5pd0ov8y",
"inchikey": "BNHSFGDXBTZXKM-UHFFFAOYSA-N",
"smiles": "CN1CCN(C(=O)CCNC(=O)c2cc(-c3ccc(F)cc3)on2)CC1"
},
"children": [
{
"id": "cmisc0dd002w5a8ddmyt17xwl",
"routeId": "cmisc0dd002w3a8dd1mkio42w",
"moleculeId": "y51uux2mzdis194now2yv0ok",
"parentId": "cmisc0dd002w4a8ddrkd011bm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y51uux2mzdis194now2yv0ok",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"children": []
},
{
"id": "cmisc0dd002w6a8ddzjznss3e",
"routeId": "cmisc0dd002w3a8dd1mkio42w",
"moleculeId": "yux7gl9uijp3dlrtiq6sweve",
"parentId": "cmisc0dd002w4a8ddrkd011bm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0133;1873729\",\"rsmi\":\"C[O:3][C:2](=[O:1])[CH2:4][CH2:5][NH:6][C:7](=[O:8])[c:9]1[n:10][o:11][c:12](-[c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[cH:20]1>C1CCOC1.O.[Li+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][NH:6][C:7](=[O:8])[c:9]1[n:10][o:11][c:12](-[c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[cH:20]1\"}",
"molecule": {
"id": "yux7gl9uijp3dlrtiq6sweve",
"inchikey": "FDGNOMXBMSBTCT-UHFFFAOYSA-N",
"smiles": "O=C(O)CCNC(=O)c1cc(-c2ccc(F)cc2)on1"
},
"children": [
{
"id": "cmisc0dd002w7a8ddnkrngkky",
"routeId": "cmisc0dd002w3a8dd1mkio42w",
"moleculeId": "wbsvownwfrgrpj2qa88bfdn5",
"parentId": "cmisc0dd002w6a8ddzjznss3e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160128984A1;0132;1873728\",\"rsmi\":\"O[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.[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][NH2:7]>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][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": "wbsvownwfrgrpj2qa88bfdn5",
"inchikey": "XBLYPJUPIFQGBK-UHFFFAOYSA-N",
"smiles": "COC(=O)CCNC(=O)c1cc(-c2ccc(F)cc2)on1"
},
"children": [
{
"id": "cmisc0dd002w8a8dd73zopnut",
"routeId": "cmisc0dd002w3a8dd1mkio42w",
"moleculeId": "dyh5a4oh3qwpr1wfi1kdcfuq",
"parentId": "cmisc0dd002w7a8ddnkrngkky",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyh5a4oh3qwpr1wfi1kdcfuq",
"inchikey": "UZCXPYDBYUEZCV-UHFFFAOYSA-N",
"smiles": "COC(=O)CCN"
},
"children": []
},
{
"id": "cmisc0dd102w9a8ddlxxo9t00",
"routeId": "cmisc0dd002w3a8dd1mkio42w",
"moleculeId": "nczlpc01m12cm0jg982r12f7",
"parentId": "cmisc0dd002w7a8ddnkrngkky",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nczlpc01m12cm0jg982r12f7",
"inchikey": "OFWUBERMKPVMCT-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(-c2ccc(F)cc2)on1"
},
"children": []
}
]
}
]
}
]
}
}