185
  Mrv0541 02241213032D          

 29 31  0  0  0  0            999 V2000
    1.5962   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    0.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -1.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -1.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    0.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    0.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    1.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    2.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341    2.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -3.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    3.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    1.8726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  3  0  0  0  0
 26 27  3  0  0  0  0
M  END
> <DATABASE_ID>
DB06874

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC(C)=C1OC1=C(Br)C(CO)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)

> <INCHI_KEY>
LSIZSSASMKSUIU-UHFFFAOYSA-N

> <FORMULA>
C21H16BrN5O2

> <MOLECULAR_WEIGHT>
450.288

> <EXACT_MASS>
449.048737428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002189865975649121

> <JCHEM_AVERAGE_POLARIZABILITY>
42.24890293900521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
5.08510187

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.944797252777843

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.657732002648073

> <JCHEM_PKA_STRONGEST_BASIC>
1.001245516595578

> <JCHEM_POLAR_SURFACE_AREA>
114.85000000000001

> <JCHEM_REFRACTIVITY>
113.15090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06874

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL

$$$$