Ontology mapping
- Primary identifier
-
NCIT:C166606 - Notes
- Original name/CAS, NCIT, FDA 2XOI31YC4N and PubChem 456199 establish the S identity. Existing InChI agrees exactly; align the previously unstereospecific SMILES.
Chemical properties
- Cas rn
- 187235-37-6
- Data source
- reports/sssom_completion_20260921/mapping_review/identity-review-20260924/README.md; original source claim preserved in source-records.json
- Retrieval date
- 2026-09-24T00:00:00Z
- Molecular formula
- C14H12F3N3O5
- Smiles
- C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F
- Inchi
- InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1
- Pubchem cid
- 456199
Evidence (3)
DATABASE_MATCH
via CultureBotHT
Historical source assertion; grounding superseded by #762/#753 review: Imported from CultureBotHT. CAS-RN 187235-37-6 present, but no CHEBI entry exists (checked OAK CHEBI sqlite + PubChem CID synonyms). Curator can promote to a CHEBI primary if/when CHEBI adds the term.
DATABASE_MATCH
via NCIT via OLS (label-exact)
Historical source assertion; grounding superseded by #762/#753 review: Parent class identified via label-exact; matched_via='Pretomanid'
CURATOR_JUDGMENT
via reports/sssom_completion_20260921/mapping_review/identity-review-20260924/README.md
Original name/CAS, NCIT, FDA 2XOI31YC4N and PubChem 456199 establish the S identity. Existing InChI agrees exactly; align the previously unstereospecific SMILES.
Occurrence statistics
- Total occurrences
- 0
- Distinct media
- 0
Curation history
| Timestamp | Curator | Action | New status | Changes |
|---|---|---|---|---|
| 2026-04-29T06:51:33.117170+00:00 | audit_add_remaining_culturebotht | CREATED_FROM_CAS_FALLBACK | MAPPED | Created with cas:187235-37-6 as primary identifier; no CHEBI entry exists for this compound. |
| 2026-05-01T07:35:35.897718+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (cas: primary (defined chemical)) | |
| 2026-05-02T02:54:46.589745+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_PUBCHEM_CHEMISTRY | molecular_formula=C14H12F3N3O5; smiles=C1C(COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F; inchi=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4 | |
| 2026-05-02T03:12:17.890584+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) | |
| 2026-05-02T04:57:50.643100+00:00 | backfill_parent_terms | BACKFILL_PARENT_NCIT | set ontology_mapping parent=NCIT:C166606 (label-exact) | |
| 2026-09-24T07:10:47.892883+00:00 | kgmicrobe_identity_review_20260924 LLM | CORRECTED | MAPPED | Original name/CAS, NCIT, FDA 2XOI31YC4N and PubChem 456199 establish the S identity. Existing InChI agrees exactly; align the previously unstereospecific SMILES. |