Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cc(C(F)(F)F)cnc1O)c1ccncc1Cl
InChiKey
IXGIENMEJPITMU-UHFFFAOYSA-N
Route Signature
21c4ea300e74a1ca98ae2e49ecee900fa3b731209ec47164c502a014dedd9a76
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwqj008szfdd6ciewf4x",
"signature": "21c4ea300e74a1ca98ae2e49ecee900fa3b731209ec47164c502a014dedd9a76",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc0fpk00a6bodduri7x51a",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-07586",
"moleculeId": "dj6xcwmw12b93sqyzco62h1r",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "dj6xcwmw12b93sqyzco62h1r",
"inchikey": "IXGIENMEJPITMU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cc(C(F)(F)F)cnc1O)c1ccncc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwqj008tzfddnxw8xhnt",
"routeId": "cmisbzwqj008szfdd6ciewf4x",
"moleculeId": "dj6xcwmw12b93sqyzco62h1r",
"parentId": null,
"reactionStepId": "x3i2sg12i0bhua8nha9vfxga",
"isLeaf": false,
"molecule": {
"id": "dj6xcwmw12b93sqyzco62h1r",
"inchikey": "IXGIENMEJPITMU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cc(C(F)(F)F)cnc1O)c1ccncc1Cl"
},
"reactionStep": {
"id": "x3i2sg12i0bhua8nha9vfxga",
"reactionHash": "632d125cdb53da79069feda37f346fb199184edb528f950827d34c928c15697f",
"template": null,
"metadata": "{\"ID\":\"US20120108586A1;1070;1208507\",\"rsmi\":\"Cl[C:2](=[O:1])[c:15]1[c:16]([Cl:17])[cH:18][n:19][cH:20][cH:21]1.[NH2:3][c:4]1[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][n:12][c:13]1[OH:14]>CCN(CC)CC.CN(C)C=O.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][n:12][c:13]1[OH:14])[c:15]1[c:16]([Cl:17])[cH:18][n:19][cH:20][cH:21]1\"}"
},
"children": [
{
"id": "cmisbzwqk008uzfddmjvsvl6o",
"routeId": "cmisbzwqj008szfdd6ciewf4x",
"moleculeId": "nq3xgkku3223eehvrpuuqgmf",
"parentId": "cmisbzwqj008tzfddnxw8xhnt",
"reactionStepId": "rm7l0sfe5ytcawycd4dl3tkq",
"isLeaf": false,
"molecule": {
"id": "nq3xgkku3223eehvrpuuqgmf",
"inchikey": "UKJVAYOQXPDMHO-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)c[nH]c1=O"
},
"reactionStep": {
"id": "rm7l0sfe5ytcawycd4dl3tkq",
"reactionHash": "df11182c4e18cb67419a76d34e21fa18b34776381ecabfc3d75dd8d745b3481e",
"template": null,
"metadata": "{\"ID\":\"US20120108586A1;1066;1208504\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][n:10][c:11]1[OH:12]>CO.[H][H].[Pd]>[NH2:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][n:10][c:11]1[OH:12]\"}"
},
"children": [
{
"id": "cmisbzwqk008wzfddutpybti2",
"routeId": "cmisbzwqj008szfdd6ciewf4x",
"moleculeId": "gzao4nrnmfuktvbaac4vy95q",
"parentId": "cmisbzwqk008uzfddmjvsvl6o",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gzao4nrnmfuktvbaac4vy95q",
"inchikey": "JYXKHKBZLLIWEV-UHFFFAOYSA-N",
"smiles": "O=c1[nH]cc(C(F)(F)F)cc1[N+](=O)[O-]"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwqk008vzfddzujbqczn",
"routeId": "cmisbzwqj008szfdd6ciewf4x",
"moleculeId": "f95aaec9e8qvxp2tp0usx4tl",
"parentId": "cmisbzwqj008tzfddnxw8xhnt",
"reactionStepId": "q0bnknrx2tkufkmthz6n8q0x",
"isLeaf": false,
"molecule": {
"id": "f95aaec9e8qvxp2tp0usx4tl",
"inchikey": "TXZFUXXDGJSIQJ-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccncc1Cl"
},
"reactionStep": {
"id": "q0bnknrx2tkufkmthz6n8q0x",
"reactionHash": "511989a7b3dc86dc0d3a14b28e150cd024a454ee1585ec9c4305eac17bafe066",
"template": null,
"metadata": "{\"ID\":\"US20120108586A1;1038;1208490\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][n:8][cH:9][cH:10]1>CN(C)C=O>[O:1]=[C:2]([Cl:3])[c:4]1[c:5]([Cl:6])[cH:7][n:8][cH:9][cH:10]1\"}"
},
"children": [
{
"id": "cmisbzwqk008xzfdd51ltizxw",
"routeId": "cmisbzwqj008szfdd6ciewf4x",
"moleculeId": "c0dyhhkhqdrtutq7e2idkv9q",
"parentId": "cmisbzwqk008vzfddzujbqczn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c0dyhhkhqdrtutq7e2idkv9q",
"inchikey": "MYAZXWFEMDJTFE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccncc1Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwqk008yzfddw2uadwst",
"routeId": "cmisbzwqj008szfdd6ciewf4x",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisbzwqk008vzfddzujbqczn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}