Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1C(=O)C(C)(C)c2ccc(-c3cccnc3)c(F)c21
InChiKey
MMXJXYGPDGUAGW-UHFFFAOYSA-N
Route Content Hash
f840bb099308d5a61216588124f9d92b118f04a8ce681c74b08dec011a498eb1
Route Signature
7df3d7e6b54d4ce0a057f5b676d4db9d5c40727f30351020065df2930619e2f5
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a3200ql7qddanx7hm66",
"signature": "7df3d7e6b54d4ce0a057f5b676d4db9d5c40727f30351020065df2930619e2f5",
"contentHash": "f840bb099308d5a61216588124f9d92b118f04a8ce681c74b08dec011a498eb1",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3200qk7qdd5lztotsk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03089",
"moleculeId": "ucx77dchwmj2i6ik11w52fmb",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ucx77dchwmj2i6ik11w52fmb",
"inchikey": "MMXJXYGPDGUAGW-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc(-c3cccnc3)c(F)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3300qm7qdd75j5f2m5",
"routeId": "cmisc0a3200ql7qddanx7hm66",
"moleculeId": "ucx77dchwmj2i6ik11w52fmb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160095844A1;0511;1858051\",\"rsmi\":\"I[c:11]1[cH:10][cH:9][c:8]2[c:20]([c:18]1[F:19])[N:2]([CH3:1])[C:3](=[O:4])[C:5]2([CH3:6])[CH3:7].OB(O)[c:12]1[cH:13][cH:14][cH:15][n:16][cH:17]1>>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11](-[c:12]3[cH:13][cH:14][cH:15][n:16][cH:17]3)[c:18]([F:19])[c:20]21\"}",
"molecule": {
"id": "ucx77dchwmj2i6ik11w52fmb",
"inchikey": "MMXJXYGPDGUAGW-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc(-c3cccnc3)c(F)c21"
},
"children": [
{
"id": "cmisc0a3300qn7qdd58h5eo50",
"routeId": "cmisc0a3200ql7qddanx7hm66",
"moleculeId": "wdl09n7epzbyxspnd158jxy4",
"parentId": "cmisc0a3300qm7qdd75j5f2m5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160095844A1;0508;1858050\",\"rsmi\":\"C[Si](C)(C)[c:11]1[cH:10][cH:9][c:8]2[c:15]([c:13]1[F:14])[N:2]([CH3:1])[C:3](=[O:4])[C:5]2([CH3:6])[CH3:7].Cl[I:12]>ClCCl.O=S(O)(O)=S.[Na+].[Na+]>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11]([I:12])[c:13]([F:14])[c:15]21\"}",
"molecule": {
"id": "wdl09n7epzbyxspnd158jxy4",
"inchikey": "UGHVNMUNLUXVGZ-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc(I)c(F)c21"
},
"children": [
{
"id": "cmisc0a3300qp7qddygsjct3o",
"routeId": "cmisc0a3200ql7qddanx7hm66",
"moleculeId": "w3jrryonqdd1y87bihgfldxx",
"parentId": "cmisc0a3300qn7qdd58h5eo50",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160095844A1;0505;1858049\",\"rsmi\":\"Cl[Si:12]([CH3:13])([CH3:14])[CH3:15].[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][cH:11][c:16]([F:17])[c:18]21>C1CCOC1.CC(C)NC(C)C.[Li]CCCC>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11]([Si:12]([CH3:13])([CH3:14])[CH3:15])[c:16]([F:17])[c:18]21\"}",
"molecule": {
"id": "w3jrryonqdd1y87bihgfldxx",
"inchikey": "BPRFAUPARSXSMF-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc([Si](C)(C)C)c(F)c21"
},
"children": [
{
"id": "cmisc0a3300qr7qddj7noe496",
"routeId": "cmisc0a3200ql7qddanx7hm66",
"moleculeId": "tcve8imv6x6j0dr6n4m9wfgf",
"parentId": "cmisc0a3300qp7qddygsjct3o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tcve8imv6x6j0dr6n4m9wfgf",
"inchikey": "YZGOOMUYZSUXDC-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2cccc(F)c21"
},
"children": []
},
{
"id": "cmisc0a3400qs7qddso9cqt4c",
"routeId": "cmisc0a3200ql7qddanx7hm66",
"moleculeId": "khf1p0a2xkn87anf0ki4e9wk",
"parentId": "cmisc0a3300qp7qddygsjct3o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "khf1p0a2xkn87anf0ki4e9wk",
"inchikey": "IJOOHPMOJXWVHK-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0a3300qq7qdd9qxksbck",
"routeId": "cmisc0a3200ql7qddanx7hm66",
"moleculeId": "koq0yufpgjqmr6nbcpntd95n",
"parentId": "cmisc0a3300qn7qdd58h5eo50",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "koq0yufpgjqmr6nbcpntd95n",
"inchikey": "QZRGKCOWNLSUDK-UHFFFAOYSA-N",
"smiles": "ClI"
},
"children": []
}
]
},
{
"id": "cmisc0a3300qo7qddnxe8iqwf",
"routeId": "cmisc0a3200ql7qddanx7hm66",
"moleculeId": "foyqrw9d1iyodrtrm7zsy016",
"parentId": "cmisc0a3300qm7qdd75j5f2m5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "foyqrw9d1iyodrtrm7zsy016",
"inchikey": "ABMYEXAYWZJVOV-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccnc1"
},
"children": []
}
]
}
}