GNF
  Mrv0541 02241213412D          

 33 36  0  0  0  0            999 V2000
    0.1403    1.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4800    1.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    0.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825   -0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147    1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    1.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399   -1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    0.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    2.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    1.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  6  0  0  0
  3 14  1  0  0  0  0
  3 33  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07839

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1CCCCC1)(NC1=NC2=CC=CC=C2O1)C(=O)NCCNC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1

> <INCHI_KEY>
VFNWTXUFNNOQHD-QFIPXVFZSA-N

> <FORMULA>
C25H32N4O3

> <MOLECULAR_WEIGHT>
436.5466

> <EXACT_MASS>
436.24744091

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.012709571365319606

> <JCHEM_AVERAGE_POLARIZABILITY>
50.0336140777298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.181292524666668

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561285312019598

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.80142346717313

> <JCHEM_PKA_STRONGEST_BASIC>
5.4637544991394265

> <JCHEM_POLAR_SURFACE_AREA>
88.42

> <JCHEM_REFRACTIVITY>
126.108

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07839

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE

$$$$