Mrv1909 05201914382D          

 33 38  0  0  0  0            999 V2000
    3.5399    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753    0.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14970

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C(C)=NO1)C1=CC(=C2N=C(NC2=C1)C1CC1)C(O)(C1=CC=CC=N1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)

> <INCHI_KEY>
CMSUJGUHYXQSOK-UHFFFAOYSA-N

> <FORMULA>
C26H23N5O2

> <MOLECULAR_WEIGHT>
437.503

> <EXACT_MASS>
437.185175001

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.35157374695554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-1,3-benzodiazol-4-yl]bis(pyridin-2-yl)methanol

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.5065552543333336

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.183984765381203

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30186395330165

> <JCHEM_PKA_STRONGEST_BASIC>
5.403007002189899

> <JCHEM_POLAR_SURFACE_AREA>
100.72

> <JCHEM_REFRACTIVITY>
125.32350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14970

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Alobresib

> <SYNONYMS>
Alobresib

$$$$