Mrv1909 02092002402D          

 27 29  0  0  0  0            999 V2000
   -2.8530    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    1.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    1.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    0.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943   -1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921   -0.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    0.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 13 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  2  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 10 11  1  0  0  0  0
 19 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
  6  1  1  0  0  0  0
 24 25  1  0  0  0  0
  1  2  2  0  0  0  0
 25 26  1  0  0  0  0
  5  7  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08012

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=CC=C(OCCC2CCN(CC2)C2=CC=C(C)N=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3

> <INCHI_KEY>
KCHIOGFOPPOUJC-UHFFFAOYSA-N

> <FORMULA>
C21H27N3O3

> <MOLECULAR_WEIGHT>
369.4574

> <EXACT_MASS>
369.205241745

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.024996868439852136

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26214518365611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.449386809000001

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.408879594257959

> <JCHEM_POLAR_SURFACE_AREA>
64.55

> <JCHEM_REFRACTIVITY>
107.35210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08012

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pirodavir

> <SYNONYMS>
Pirodavir; Pirodavirum

$$$$