637
  Mrv0541 02271201072D          

 33 37  0  0  0  0            999 V2000
    1.9121    4.8101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -4.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    2.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    4.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00350

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)

> <INCHI_KEY>
LAGYWHSFHIMTPE-UHFFFAOYSA-N

> <FORMULA>
C27H29FN4O

> <MOLECULAR_WEIGHT>
444.5438

> <EXACT_MASS>
444.232539775

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1294957969444452

> <JCHEM_AVERAGE_POLARIZABILITY>
49.96743732220676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[4-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)piperidin-1-yl]ethyl}phenol

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.025808585518179

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.269497520226867

> <JCHEM_PKA_STRONGEST_BASIC>
8.724166172876481

> <JCHEM_POLAR_SURFACE_AREA>
53.32

> <JCHEM_REFRACTIVITY>
131.16090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00350

> <NAME>
desmethylastemizole

> <UNII>
L460QHM1YN

$$$$