25099191
  -OEChem-05201910463D

 43 45  0     0  0  0  0  0  0999 V2000
    0.0134    5.3505    0.2251 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5112    0.8513    0.1257 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7501    0.0046    0.0558 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.3016    0.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.2738   -0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -1.1485   -0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564    1.2693    0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    0.2314   -0.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700   -2.0483   -0.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -2.8100   -0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708   -0.4419    1.6440 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241   -1.0511    0.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273   -0.0801   -1.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.4524   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    0.9180   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183   -0.7805   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.5189    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989    1.5845    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    1.5728   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.4547    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.0169    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    2.9057    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    2.8941   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    3.5605    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -2.9998   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -0.7810   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762   -0.5528    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    0.3883   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645    0.1813   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    1.0886    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    1.0675   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -3.0500    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -3.0573   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    1.1949   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -2.9029    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -1.3809    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    3.4107    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    3.3899   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -4.0273   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -1.3755    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    0.2856    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009   -0.7745    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.9519   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  2  0  0  0  0
 10 17  2  0  0  0  0
 10 25  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  2  0  0  0  0
 13 26  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15059

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)

> <INCHI_KEY>
DKULOVKANLVDEA-UHFFFAOYSA-N

> <FORMULA>
C16H14Br2N6O4S

> <MOLECULAR_WEIGHT>
546.19

> <EXACT_MASS>
543.9164

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
44.364229028999986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.5821199129999997

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.799281951282136

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.79327447378388

> <JCHEM_PKA_STRONGEST_BASIC>
3.2639450413632507

> <JCHEM_POLAR_SURFACE_AREA>
142.20999999999998

> <JCHEM_REFRACTIVITY>
112.8147

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 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

$$$$