70813943
  -OEChem-11242106333D

 44 45  0     0  0  0  0  0  0999 V2000
   -0.5144    5.3938    0.9634 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -1.6302    0.7178 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.6238   -0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -1.1304    1.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -3.0590    0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359    0.2717   -0.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.8806   -0.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -0.9668    1.2684 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -2.8560    0.5786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -2.6801   -0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    0.5455   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -0.6972    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -1.5129    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    1.0391   -2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    0.7415    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -1.3423   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    2.5004   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    1.5351   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    1.3346    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    2.9217   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    2.7213    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -1.3657   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -3.3658    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    3.5149    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087   -0.4088   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    1.1366   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.6655   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    0.4247   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    0.9099   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -1.1473   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    0.0349    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    3.1450   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974    2.6572   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    2.8125   -3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    1.0883   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    0.7303    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    3.5254   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    3.1677    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -1.9098   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -2.0704   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -4.4423   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9595   -0.9485   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    0.3433   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498    0.8763   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  6 25  1  0  0  0  0
  6 44  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  2  0  0  0  0
 10 16  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03424

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H19BrN4O4S/c1-2-7-19-25(22,23)20-14-13(11-3-5-12(16)6-4-11)15(18-10-17-14)24-9-8-21/h3-6,10,19,21H,2,7-9H2,1H3,(H,17,18,20)

> <INCHI_KEY>
MKPBJHFHEQSWAH-UHFFFAOYSA-N

> <FORMULA>
C15H19BrN4O4S

> <MOLECULAR_WEIGHT>
431.31

> <EXACT_MASS>
430.031039

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14732869510374288

> <JCHEM_AVERAGE_POLARIZABILITY>
39.10400944270788

> <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}ethan-1-ol

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.8269464220000002

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.26769732616592

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.761923708992434

> <JCHEM_PKA_STRONGEST_BASIC>
3.2573037477324553

> <JCHEM_POLAR_SURFACE_AREA>
113.44000000000001

> <JCHEM_REFRACTIVITY>
98.49100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-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

$$$$