16719221
  -OEChem-05201911053D

 51 54  0     0  0  0  0  0  0999 V2000
   -6.2044    2.1126   -0.0390 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -1.4208    1.4378 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -0.4662    1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.5604    2.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221   -0.2008    0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    2.3628   -1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339    2.5561    0.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8952    0.4197    0.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825    0.3264   -1.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    2.7881    0.3191 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    1.4358   -0.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    1.4556    0.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -1.9862    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -2.3898   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -2.5038    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -1.8485   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096   -1.5155   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.9032    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -0.9628    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -3.3679   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -2.2364   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.3410    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -1.0245    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.0867   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -0.7355    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -1.6842   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -0.1135   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   -0.1729   -2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    0.9470    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    2.8165    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553    2.5541   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    2.5732   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    3.1727   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -2.7545    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -3.4563   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -4.2876   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -2.9323   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -3.6617   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -2.9760   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    0.3951    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -1.4469   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848   -2.0047   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016    0.1921   -3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403    0.0580    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    2.6050   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143    3.2404    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    3.4466    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    1.8093    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    2.9523   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.9877    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684    4.0693   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  8 27  1  0  0  0  0
  8 44  1  0  0  0  0
  9 27  2  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 45  1  0  0  0  0
 11 29  1  0  0  0  0
 11 31  2  0  0  0  0
 12 29  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 26  2  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 26 42  1  0  0  0  0
 28 43  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  2  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15254

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNS(=O)(=O)NC1=C(F)C(CC2=C(C)C3=C(OC2=O)C=C(OC2=NC=CC=N2)C=C3)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)

> <INCHI_KEY>
LMMJFBMMJUMSJS-UHFFFAOYSA-N

> <FORMULA>
C21H18FN5O5S

> <MOLECULAR_WEIGHT>
471.46

> <EXACT_MASS>
471.101268037

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.879156576964675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({3-fluoro-2-[(methylsulfamoyl)amino]pyridin-4-yl}methyl)-4-methyl-7-(pyrimidin-2-yloxy)-2H-chromen-2-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.9724880783333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.708397867539283

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.99714545722176

> <JCHEM_PKA_STRONGEST_BASIC>
0.9693450385955039

> <JCHEM_POLAR_SURFACE_AREA>
132.4

> <JCHEM_REFRACTIVITY>
116.4624

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-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

$$$$