Mrv1909 11242111152D          

 32 34  0  0  0  0            999 V2000
   -3.9732    1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    1.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    1.8633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    1.5947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194    2.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    2.5281    0.0000 O   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
   -0.5186   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    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   -0.3823    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   -1.6199    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   -1.6199    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  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
  6  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 20  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 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
 14 28  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08932

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)

> <INCHI_KEY>
JGCMEBMXRHSZKX-UHFFFAOYSA-N

> <FORMULA>
C19H20Br2N6O4S

> <MOLECULAR_WEIGHT>
588.273

> <EXACT_MASS>
585.963349142

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5434535977079966

> <JCHEM_AVERAGE_POLARIZABILITY>
50.547221108650945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.685126328333334

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.268336503795412

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7619119080039924

> <JCHEM_PKA_STRONGEST_BASIC>
3.2572993913039694

> <JCHEM_POLAR_SURFACE_AREA>
128.22000000000003

> <JCHEM_REFRACTIVITY>
126.98400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
macitentan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08932

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Macitentan

> <SYNONYMS>
Macitentán; Macitentan; Macitentanum

> <PRODUCTS>
Opsumit; Opsynvi

$$$$