Drug Information| Drug ID: | NPD9635 |
| Drug Name: | ABS-103 |
| Molecular Formula: | C9H14O2 |
| Canonical SMILES: | CCC[C@@H](C(=O)O)CC#CC |
| Standard InCHI: | "InChI=1S/C9H14O2/c1-3-5-7-8(6-4-2)9(10)11/h8H,4,6-7H2,1-2H3,(H,10,11)/t8-/m1/s1" |
| Standard InCHIKey: | AAFSOWLNAOPEQF-MRVPVSSYSA-N |
| Max Developmental Stage: | Discontinued |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9635Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.6818 | NPC3531 |
| Remote Similarity | 0.6818 | NPC611608 |
| Remote Similarity | 0.5652 | NPC227863 |
| Remote Similarity | 0.5385 | NPC325452 |
| Remote Similarity | 0.5385 | NPC604864 |