Mrv1909 11242111342D          

 26 27  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    2.5280    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
   -0.5185   -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
    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
    1.6247   -1.6199    0.0000 O   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  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
 14 21  1  0  0  0  0
 24 25  1  0  0  0  0
 17 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03425

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCNS(=O)(=O)NC1=C(C2=CC=C(Br)C=C2)C(OCC(O)=O)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17BrN4O5S/c1-2-7-19-26(23,24)20-14-13(10-3-5-11(16)6-4-10)15(18-9-17-14)25-8-12(21)22/h3-6,9,19H,2,7-8H2,1H3,(H,21,22)(H,17,18,20)

> <INCHI_KEY>
IMSGHDWVBCDHNU-UHFFFAOYSA-N

> <FORMULA>
C15H17BrN4O5S

> <MOLECULAR_WEIGHT>
445.29

> <EXACT_MASS>
444.010304

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1468361071853173

> <JCHEM_AVERAGE_POLARIZABILITY>
39.30576266884632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5-(4-bromophenyl)-6-[(propylsulfamoyl)amino]pyrimidin-4-yl]oxy}acetic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.9148806463509191

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.763393049698664

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.258636523330647

> <JCHEM_PKA_STRONGEST_BASIC>
3.441193992714274

> <JCHEM_POLAR_SURFACE_AREA>
130.51000000000002

> <JCHEM_REFRACTIVITY>
98.28330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-({[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfamoyl}amino)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03425

> <NAME>
M5 (Macitentan)

> <UNII>
18SEV1UJF3

$$$$