24764487
  -OEChem-05201910493D

 43 44  0     0  0  0  0  0  0999 V2000
   -2.3125   -2.6576   -0.1708 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    0.9805   -1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   -0.2709    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -2.7049   -0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -3.3792   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -3.1283    1.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -0.9510   -0.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    0.1655    1.6297 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652   -0.6983   -2.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -1.1842    1.6460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    3.1146   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    1.6838   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.6785   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    1.3572    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.9801   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    3.9774   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391    3.7329    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    0.0253    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -0.6534   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003    0.4251   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478    0.8222    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -0.4044   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.6778    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -0.6287    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    3.1975   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    2.1739    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    4.0472   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    3.5611   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    4.9962   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    3.1395    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    4.7467    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    3.7993    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -1.4322   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -3.7607    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -3.3022    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205    1.3322    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    1.5089    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073    0.4028    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    1.3215    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -0.6719   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.3154   -2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030   -1.7872    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -0.9718    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 22  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 24  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 27  1  0  0  0  0
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 16 29  1  0  0  0  0
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 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15097

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C=C(OC2=CN=C(N)N=C2N)C(=C1)C(C)C)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)

> <INCHI_KEY>
HLWURFKMDLAKOD-UHFFFAOYSA-N

> <FORMULA>
C14H19N5O4S

> <MOLECULAR_WEIGHT>
353.4

> <EXACT_MASS>
353.115775286

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.619394420133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2,4-diaminopyrimidin-5-yl)oxy]-2-methoxy-4-(propan-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.8587829376666665

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.50141292505009

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.667629547539349

> <JCHEM_PKA_STRONGEST_BASIC>
6.759576977813756

> <JCHEM_POLAR_SURFACE_AREA>
156.44

> <JCHEM_REFRACTIVITY>
91.43529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$