Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1c(=O)oc2ccc(I)cc21
InChiKey
BJDBOSULOVAJMC-UHFFFAOYSA-N
Route Content Hash
3846b973a325f3912a3df90c810472e564a122cab8e668a1fbf25685dad5285c
Route Signature
01f437687fedb46d5108b76de3c645189022737bc4dd2765f3f1297663839e8b
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc003v01oq19ddygi95edg",
"signature": "01f437687fedb46d5108b76de3c645189022737bc4dd2765f3f1297663839e8b",
"contentHash": "3846b973a325f3912a3df90c810472e564a122cab8e668a1fbf25685dad5285c",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cyl010sa8dd6s4a3hur",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03865",
"moleculeId": "eul4u1sojuxe2ev7zedo4s7e",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "eul4u1sojuxe2ev7zedo4s7e",
"inchikey": "BJDBOSULOVAJMC-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)oc2ccc(I)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc003v01or19ddjav38786",
"routeId": "cmisc003v01oq19ddygi95edg",
"moleculeId": "eul4u1sojuxe2ev7zedo4s7e",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120232071A1;0740;1270077\",\"rsmi\":\"N[c:9]1[cH:8][c:7]2[n:2]([CH3:1])[c:3](=[O:4])[o:5][c:6]2[cH:12][cH:11]1.[IH:10]>CC(=O)O.O.O=NO.O=S(O)S(=O)(=O)O.[K+].[Na+].[Na+].[Na+]>[CH3:1][n:2]1[c:3](=[O:4])[o:5][c:6]2[c:7]1[cH:8][c:9]([I:10])[cH:11][cH:12]2\"}",
"molecule": {
"id": "eul4u1sojuxe2ev7zedo4s7e",
"inchikey": "BJDBOSULOVAJMC-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)oc2ccc(I)cc21"
},
"children": [
{
"id": "cmisc003v01os19ddavd8xz87",
"routeId": "cmisc003v01oq19ddygi95edg",
"moleculeId": "eqckoroc3ssyoxohnqtr0bc0",
"parentId": "cmisc003v01or19ddjav38786",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120232071A1;0739;1270076\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[cH:8][c:7]2[n:2]([CH3:1])[c:3](=[O:4])[o:5][c:6]2[cH:12][cH:11]1>CC(=O)O.[H][H].[Pd]>[CH3:1][n:2]1[c:3](=[O:4])[o:5][c:6]2[c:7]1[cH:8][c:9]([NH2:10])[cH:11][cH:12]2\"}",
"molecule": {
"id": "eqckoroc3ssyoxohnqtr0bc0",
"inchikey": "JQPPHIWSRUYRAL-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)oc2ccc(N)cc21"
},
"children": [
{
"id": "cmisc003w01ou19ddhllt0ucz",
"routeId": "cmisc003v01oq19ddygi95edg",
"moleculeId": "a1sbdb9hqay17ui16v318y3c",
"parentId": "cmisc003v01os19ddavd8xz87",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120232071A1;0738;1270075\",\"rsmi\":\"I[CH3:1].[nH:2]1[c:3](=[O:4])[o:5][c:6]2[c:7]1[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]2>CN(C)C=O.[HH].[Na+]>[CH3:1][n:2]1[c:3](=[O:4])[o:5][c:6]2[c:7]1[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]2\"}",
"molecule": {
"id": "a1sbdb9hqay17ui16v318y3c",
"inchikey": "NEUIGIUWAYOYAM-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)oc2ccc([N+](=O)[O-])cc21"
},
"children": [
{
"id": "cmisc003w01ov19dd4tz6icdj",
"routeId": "cmisc003v01oq19ddygi95edg",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc003w01ou19ddhllt0ucz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc003w01ow19ddnftd6kbp",
"routeId": "cmisc003v01oq19ddygi95edg",
"moleculeId": "osxbqcoipc7kmfmqetlpb0s3",
"parentId": "cmisc003w01ou19ddhllt0ucz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120232071A1;0737;1270074\",\"rsmi\":\"[NH2:3][c:4]1[c:5]([OH:13])[cH:6][cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12]1.c1cn([C:2](n2ccnc2)=[O:1])cn1>C1CCOC1.Cl>[O:1]=[c:2]1[nH:3][c:4]2[c:5]([cH:6][cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12]2)[o:13]1\"}",
"molecule": {
"id": "osxbqcoipc7kmfmqetlpb0s3",
"inchikey": "UTQPEXLRBRAERQ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2oc(O)nc2c1"
},
"children": [
{
"id": "cmisc003w01ox19ddv678e5qf",
"routeId": "cmisc003v01oq19ddygi95edg",
"moleculeId": "jv7mcvg0u9tfm1csccwsv8v3",
"parentId": "cmisc003w01ow19ddnftd6kbp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jv7mcvg0u9tfm1csccwsv8v3",
"inchikey": "VLZVIIYRNMWPSN-UHFFFAOYSA-N",
"smiles": "Nc1cc([N+](=O)[O-])ccc1O"
},
"children": []
},
{
"id": "cmisc003w01oy19ddv4hrum11",
"routeId": "cmisc003v01oq19ddygi95edg",
"moleculeId": "yvng3agfpklq6vokgqad9bx1",
"parentId": "cmisc003w01ow19ddnftd6kbp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yvng3agfpklq6vokgqad9bx1",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc003v01ot19ddki0yvp7x",
"routeId": "cmisc003v01oq19ddygi95edg",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc003v01or19ddjav38786",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"children": []
}
]
}
}