67041378
  -OEChem-11242106183D

 38 40  0     0  0  0  0  0  0999 V2000
   -0.9426    5.3213    0.3003 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.5411    0.8987   -0.0073 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -1.3186    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -1.2765   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -2.8376    0.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -2.0914   -0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1289    0.2173   -0.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -1.0410    0.8788 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -0.0699   -1.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -0.4832   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    0.8875    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -1.5437    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -2.4670    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -0.8204   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    1.5417   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    1.5549    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -2.0208    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    2.8633   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    2.8764    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    3.5306    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -3.0363   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -0.7765   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -0.5303    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    0.4109   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986    0.2105   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -3.0708   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -3.0632    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    1.0358   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    1.0592    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -2.9029    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -1.3834    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    3.3587   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    3.3821    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -4.0662   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    1.0912   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790   -0.0731   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914   -0.7475    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    0.9793   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  2  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 22  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03420

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LFEPQTGGEXKQEY-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$