Mrv1909 02162117472D          

 14 13  0  0  1  0            999 V2000
    9.6691   -8.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -8.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080   -9.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -6.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -8.1682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3789   -8.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2493   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9400   -8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -7.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -8.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8227   -8.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  1  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  1  0  0  0  0
 10  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5  9  1  1  0  0  0
 11  5  1  0  0  0  0
  6 10  1  1  0  0  0
 12  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13 11  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00330

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H](CO)NCCN[C@@H](CC)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1

> <INCHI_KEY>
AEUTYOVWOVBAKS-UWVGGRQHSA-N

> <FORMULA>
C10H24N2O2

> <MOLECULAR_WEIGHT>
204.3098

> <EXACT_MASS>
204.183778022

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3116712514179008

> <JCHEM_AVERAGE_POLARIZABILITY>
24.46924534542036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol

> <JCHEM_LOGP>
-0.059291071333333153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.421967964187898

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.819909118674012

> <JCHEM_PKA_STRONGEST_BASIC>
9.551704261347783

> <JCHEM_POLAR_SURFACE_AREA>
64.52

> <JCHEM_REFRACTIVITY>
57.888000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00330

> <SECONDARY_ACCESSION_NUMBERS>
APRD00957

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethambutol

> <SYNONYMS>
(+)-2,2'-(ethylenediimino)di-1-butanol; (+)-ethambutol; (+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine; (+)-S,S-ethambutol; (2S,7S)-2,7-diethyl-3,6-diazaoctane-1,8-diol; (S,S)-ethambutol; EMB; Etambutol; Etambutolo; Ethambutol; Ethambutolum; S,S-Ethambutol

> <PRODUCTS>
Ethambutol; Ethambutol Hydrochloride; Etibi; Myambutol; Myambutol Tab 100mg; Myambutol Tab 400mg; Myambutol Tablets - 400 mg

> <INTERNATIONAL_BRANDS>
Etibi; Tibutol

> <SALTS>
Ethambutol hydrochloride

$$$$