AO1
  Mrv0541 02231217252D          

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M  END
> <DATABASE_ID>
DB04108

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CCSCC)[C@]([H])(O)C(=O)N[C@@]([H])(C)C1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/t13-,17-,18-/m0/s1

> <INCHI_KEY>
AIIOXZPEXXZCML-KKXDTOCCSA-N

> <FORMULA>
C19H26N2O2S

> <MOLECULAR_WEIGHT>
346.487

> <EXACT_MASS>
346.171498776

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.982649160752162

> <JCHEM_AVERAGE_POLARIZABILITY>
38.964655330783586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-amino-5-(ethylsulfanyl)-2-hydroxy-N-[(1S)-1-(naphthalen-1-yl)ethyl]pentanamide

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.242670462666666

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.978288867354125

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.573602915180862

> <JCHEM_PKA_STRONGEST_BASIC>
8.75314620343098

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
100.5468

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04108

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00526

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide

$$$$