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 Signature
01f437687fedb46d5108b76de3c645189022737bc4dd2765f3f1297663839e8b
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cyn0110a8ddpt4tq2pj",
"signature": "55c87fb6e2b895b736cbde4a1fd3544f48f2532547e7367787daa55b0ef198fc",
"length": 3,
"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": "cmisc0cyn0111a8ddvwr3s9wk",
"routeId": "cmisc0cyn0110a8ddpt4tq2pj",
"moleculeId": "eul4u1sojuxe2ev7zedo4s7e",
"parentId": null,
"reactionStepId": "ivope35xfcrokwuo2wuzuk14",
"isLeaf": false,
"molecule": {
"id": "eul4u1sojuxe2ev7zedo4s7e",
"inchikey": "BJDBOSULOVAJMC-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)oc2ccc(I)cc21"
},
"reactionStep": {
"id": "ivope35xfcrokwuo2wuzuk14",
"reactionHash": "195ac7e0268befcd028ea2b9eb75c9cf4e625b05c6797993c96f9c1bb95d1438",
"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\"}"
},
"children": [
{
"id": "cmisc0cyn0112a8dd3bpsifm1",
"routeId": "cmisc0cyn0110a8ddpt4tq2pj",
"moleculeId": "eqckoroc3ssyoxohnqtr0bc0",
"parentId": "cmisc0cyn0111a8ddvwr3s9wk",
"reactionStepId": "hlp0xm075s6f3cz6tsck8w7q",
"isLeaf": false,
"molecule": {
"id": "eqckoroc3ssyoxohnqtr0bc0",
"inchikey": "JQPPHIWSRUYRAL-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)oc2ccc(N)cc21"
},
"reactionStep": {
"id": "hlp0xm075s6f3cz6tsck8w7q",
"reactionHash": "7099627f150c40a27a42f880caad97bdbfd0e9b89e188173c4e0b421060a0cfa",
"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\"}"
},
"children": [
{
"id": "cmisc0cyn0114a8dddogwccl8",
"routeId": "cmisc0cyn0110a8ddpt4tq2pj",
"moleculeId": "a1sbdb9hqay17ui16v318y3c",
"parentId": "cmisc0cyn0112a8dd3bpsifm1",
"reactionStepId": "p6pvvtly2v2174jdgqd45af9",
"isLeaf": false,
"molecule": {
"id": "a1sbdb9hqay17ui16v318y3c",
"inchikey": "NEUIGIUWAYOYAM-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)oc2ccc([N+](=O)[O-])cc21"
},
"reactionStep": {
"id": "p6pvvtly2v2174jdgqd45af9",
"reactionHash": "f416b4ddc1a4033402bfe93e40492e4fd30951e9017993e139f662e37d92fa0d",
"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\"}"
},
"children": [
{
"id": "cmisc0cyn0115a8dd0xek6ey9",
"routeId": "cmisc0cyn0110a8ddpt4tq2pj",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0cyn0114a8dddogwccl8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0cyo0116a8dd1pug5dhh",
"routeId": "cmisc0cyn0110a8ddpt4tq2pj",
"moleculeId": "osxbqcoipc7kmfmqetlpb0s3",
"parentId": "cmisc0cyn0114a8dddogwccl8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "osxbqcoipc7kmfmqetlpb0s3",
"inchikey": "UTQPEXLRBRAERQ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2oc(O)nc2c1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0cyn0113a8dd776igt4q",
"routeId": "cmisc0cyn0110a8ddpt4tq2pj",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc0cyn0111a8ddvwr3s9wk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"reactionStep": null,
"children": []
}
]
}
}