Mrv1909 11242111182D          

 25 27  0  0  0  0            999 V2000
   -1.2323    1.5947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    0.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -0.7949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -0.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -0.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.6198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -1.9554    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    2.0926    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 13  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  7 21  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03420

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Br2N5O2/c17-11-3-1-10(2-4-11)13-14(19)22-9-23-15(13)24-5-6-25-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,22,23)

> <INCHI_KEY>
LFEPQTGGEXKQEY-UHFFFAOYSA-N

> <FORMULA>
C16H13Br2N5O2

> <MOLECULAR_WEIGHT>
467.121

> <EXACT_MASS>
464.943601

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06499508553374246

> <JCHEM_AVERAGE_POLARIZABILITY>
38.32183885156563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-amine

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.836109177999999

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.842072505639092

> <JCHEM_POLAR_SURFACE_AREA>
96.04

> <JCHEM_REFRACTIVITY>
102.05720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
macitentan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03420

> <NAME>
M3

> <UNII>
51YSQ21S7O

$$$$