129011924
  -OEChem-11242106343D

 43 44  0     0  0  0  0  0  0999 V2000
    0.0606    5.4319    1.0557 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -1.7528    0.5370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -0.4756   -0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -1.2982    1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -3.1745    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -0.8335   -1.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    1.0311   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -1.0205   -1.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -1.0171    1.2229 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -2.8506    0.6733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -2.5760   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.3856   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -0.6469    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    0.8666   -2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -1.5088    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    0.7889    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.2426    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    2.3062   -2.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    1.5527   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    1.4090    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    2.9366   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    2.7929    1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -3.3097    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    3.5567    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095   -1.1685   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -0.1828   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    0.4626   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995    1.0139   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    0.7803   -2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    0.2161   -3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -1.2578   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.0149    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    2.9867   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317    2.4190   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653    2.6098   -3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    1.0846   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.8280    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    3.5168   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    3.2606    2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -4.3838    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037   -1.7324   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627   -1.8258    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8459   -0.2128   -1.5617 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  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 43  1  0  0  0  0
  7 26  2  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  2  0  0  0  0
 11 17  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03425

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$