15010
  -OEChem-02242116343D

 32 32  0     1  0  0  0  0  0999 V2000
    2.8476    1.3595   -0.0752 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -0.5523   -1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    2.0660   -0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    2.0339    0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.1157   -0.8664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    1.2781    0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -0.6061   -0.2524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0505   -1.1173   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344    0.7935    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -0.3859   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.8641   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -2.3269    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -2.0738    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -2.8052    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    0.7279    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    2.5882    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -1.3007    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    1.5106   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    0.7566    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    0.5444   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -2.9086    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -2.4555    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.6959   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -3.7469    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    0.6205    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -0.1925   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    1.5806    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    0.1507    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    0.1130    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    3.3283    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941    2.5571    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984    2.9323    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16623

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZHOWHMXTJFZXRB-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CNCC(O)C1=CC(NS(C)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3

> <INCHI_KEY>
ZHOWHMXTJFZXRB-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O3S

> <MOLECULAR_WEIGHT>
244.31

> <EXACT_MASS>
244.088163557

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9924834317751776

> <JCHEM_AVERAGE_POLARIZABILITY>
25.200707381888794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[1-hydroxy-2-(methylamino)ethyl]phenyl}methanesulfonamide

> <JCHEM_LOGP>
-1.1899618263702296

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.047392643319444

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910178414723424

> <JCHEM_PKA_STRONGEST_BASIC>
9.245443568116126

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
61.951699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$