Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl
InChiKey
OQNIVETXXSREIN-UHFFFAOYSA-N
Route Signature
ccd200778fba3ed91ff4fc742aff4feb6c17e6073b88f77fea3794491bf83f4f
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0adw01tu7qddi25uyst8",
"signature": "ccd200778fba3ed91ff4fc742aff4feb6c17e6073b88f77fea3794491bf83f4f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0adw01tt7qddbbnqi18h",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04888",
"moleculeId": "yr6fqkzom8wqppsizoir72d6",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yr6fqkzom8wqppsizoir72d6",
"inchikey": "OQNIVETXXSREIN-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0adx01tv7qdd76ch9brr",
"routeId": "cmisc0adw01tu7qddi25uyst8",
"moleculeId": "yr6fqkzom8wqppsizoir72d6",
"parentId": null,
"reactionStepId": "fq2kjzc5tvgmyj5bpah6b8xh",
"isLeaf": false,
"molecule": {
"id": "yr6fqkzom8wqppsizoir72d6",
"inchikey": "OQNIVETXXSREIN-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl"
},
"reactionStep": {
"id": "fq2kjzc5tvgmyj5bpah6b8xh",
"reactionHash": "544558b0859249daeb4099d91be768b0d7f654dca309d4e046b3480e91dc9363",
"template": null,
"metadata": "{\"ID\":\"US20120010183A1;0489;1162674\",\"rsmi\":\"O[C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([O:13][c:14]2[cH:15][c:16]([Cl:17])[c:18]([CH:19]3[CH2:20][CH2:21]3)[n:22][cH:23]2)[c:24]([Cl:25])[cH:26]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH2:5]>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([O:13][c:14]2[cH:15][c:16]([Cl:17])[c:18]([CH:19]3[CH2:20][CH2:21]3)[n:22][cH:23]2)[c:24]([Cl:25])[cH:26]1\"}"
},
"children": [
{
"id": "cmisc0adx01tw7qdd889m9de2",
"routeId": "cmisc0adw01tu7qddi25uyst8",
"moleculeId": "b3x8lyy1sqodb5vpxh98464p",
"parentId": "cmisc0adx01tv7qdd76ch9brr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b3x8lyy1sqodb5vpxh98464p",
"inchikey": "HNQIVZYLYMDVSB-UHFFFAOYSA-N",
"smiles": "CS(N)(=O)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0adx01tx7qdd41aj1os3",
"routeId": "cmisc0adw01tu7qddi25uyst8",
"moleculeId": "nzqu3v2dd83q3c6cz1dt0co7",
"parentId": "cmisc0adx01tv7qdd76ch9brr",
"reactionStepId": "k2swg5i611kljujmo76qm7nm",
"isLeaf": false,
"molecule": {
"id": "nzqu3v2dd83q3c6cz1dt0co7",
"inchikey": "DACQPLNZQKJUHW-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl"
},
"reactionStep": {
"id": "k2swg5i611kljujmo76qm7nm",
"reactionHash": "e40d14f4f2d46f8275085dc99e79ebd3cab1accd4b0be256c7cd48c2f91f6e30",
"template": null,
"metadata": "{\"ID\":\"US20120010183A1;0879;1162750\",\"rsmi\":\"CC(C)(C)[O:3][C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][c:8]([O:9][c:10]2[cH:11][c:12]([Cl:13])[c:14]([CH:15]3[CH2:16][CH2:17]3)[n:18][cH:19]2)[c:20]([Cl:21])[cH:22]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([Cl:6])[cH:7][c:8]([O:9][c:10]2[cH:11][c:12]([Cl:13])[c:14]([CH:15]3[CH2:16][CH2:17]3)[n:18][cH:19]2)[c:20]([Cl:21])[cH:22]1\"}"
},
"children": [
{
"id": "cmisc0adx01ty7qddphbfa8d2",
"routeId": "cmisc0adw01tu7qddi25uyst8",
"moleculeId": "ti4gvnelwz5b7p5r2jklgiru",
"parentId": "cmisc0adx01tx7qdd41aj1os3",
"reactionStepId": "agirdt7pxt0ifofk2iddsoac",
"isLeaf": false,
"molecule": {
"id": "ti4gvnelwz5b7p5r2jklgiru",
"inchikey": "NFYXNYIIEVZEJX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl"
},
"reactionStep": {
"id": "agirdt7pxt0ifofk2iddsoac",
"reactionHash": "f475fa006f5c10411dbf2c973dbe154aff7424edb13765f96dfadef50908ad09",
"template": null,
"metadata": "{\"ID\":\"US20120010183A1;0875;1162749\",\"rsmi\":\"F[c:12]1[cH:11][c:9]([Cl:10])[c:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:26][c:24]1[Cl:25].[OH:13][c:14]1[cH:15][c:16]([Cl:17])[c:18]([CH:19]2[CH2:20][CH2:21]2)[n:22][cH:23]1>CS(C)=O.O=C(O)O.[K+].[K+].[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([O:13][c:14]2[cH:15][c:16]([Cl:17])[c:18]([CH:19]3[CH2:20][CH2:21]3)[n:22][cH:23]2)[c:24]([Cl:25])[cH:26]1\"}"
},
"children": [
{
"id": "cmisc0adx01tz7qdd9q0a049y",
"routeId": "cmisc0adw01tu7qddi25uyst8",
"moleculeId": "hueeu5ad5a1hrem626jwu7qn",
"parentId": "cmisc0adx01ty7qddphbfa8d2",
"reactionStepId": "wubs4m2uatxl38r0oyxuit3g",
"isLeaf": false,
"molecule": {
"id": "hueeu5ad5a1hrem626jwu7qn",
"inchikey": "RHIWYYPOZGNCIO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1cc(Cl)c(F)cc1Cl"
},
"reactionStep": {
"id": "wubs4m2uatxl38r0oyxuit3g",
"reactionHash": "5b010ae13aa7219bc385ef089b230ef58fb14117f1f298458cdb40456eada6ff",
"template": null,
"metadata": "{\"ID\":\"US20120010183A1;0871;1162748\",\"rsmi\":\"CC(C)(C)OC(=O)OC(=O)O[C:2]([CH3:1])([CH3:3])[CH3:4].[OH:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([F:13])[c:14]([Cl:15])[cH:16]1>CC(C)(C)O.CN(C)c1ccccn1.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([F:13])[c:14]([Cl:15])[cH:16]1\"}"
},
"children": [
{
"id": "cmisc0ady01u17qddfzqly1yb",
"routeId": "cmisc0adw01tu7qddi25uyst8",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc0adx01tz7qdd9q0a049y",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0ady01u27qddmoqpduk9",
"routeId": "cmisc0adw01tu7qddi25uyst8",
"moleculeId": "kxg43u8hefxicrtizzu1amb8",
"parentId": "cmisc0adx01tz7qdd9q0a049y",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kxg43u8hefxicrtizzu1amb8",
"inchikey": "DJSYJVXNIQXPCN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Cl)c(F)cc1Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0ady01u07qddsjkin0df",
"routeId": "cmisc0adw01tu7qddi25uyst8",
"moleculeId": "yglbvxbk9jme4gb4kstcrzjm",
"parentId": "cmisc0adx01ty7qddphbfa8d2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yglbvxbk9jme4gb4kstcrzjm",
"inchikey": "NCPJWBXWCICLPS-UHFFFAOYSA-N",
"smiles": "Oc1cnc(C2CC2)c(Cl)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}