Mrv1909 01072121322D          

 32 36  0  0  0  0            999 V2000
   -6.4272   -1.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -1.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -1.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -0.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804   -0.2967    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    4.9615    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -0.2967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8272   -0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -1.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961   -1.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 18 26  2  0  0  0  0
 23 19  2  0  0  0  0
 22 27  1  0  0  0  0
 28 17  1  0  0  0  0
 29 28  1  0  0  0  0
 14 29  1  0  0  0  0
  8 30  2  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32  2  1  0  0  0  0
  5 31  2  0  0  0  0
M  CHG  2  22   1  27  -1
M  END
> <DATABASE_ID>
DBMET01397

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][S+]1C=CC2=C1C=CC=C2N1CCN(CCCCOC2=CC3=C(C=CC(=O)N3)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O3S/c29-25-9-7-19-6-8-20(18-22(19)26-25)31-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-32(24)30/h3-10,17-18H,1-2,11-16H2,(H,26,29)

> <INCHI_KEY>
VJYXYAVCCLPIPM-UHFFFAOYSA-N

> <FORMULA>
C25H27N3O3S

> <MOLECULAR_WEIGHT>
449.57

> <EXACT_MASS>
449.177312915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9210099096689174

> <JCHEM_AVERAGE_POLARIZABILITY>
50.05555917370806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{4-[(2-oxo-1,2-dihydroquinolin-7-yl)oxy]butyl}piperazin-1-yl)-1H-1-benzothiophen-1-ium-1-olate

> <JCHEM_LOGP>
2.8693334583333323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.56376893320581

> <JCHEM_PKA_STRONGEST_BASIC>
8.066693500177333

> <JCHEM_POLAR_SURFACE_AREA>
61.88

> <JCHEM_REFRACTIVITY>
133.5944

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01397

> <NAME>
DM-3411

> <CAS_NUMBER>
1191900-51-2

> <UNII>
N22UPQ09R0

$$$$