5330812
  -OEChem-02082021383D

 41 43  0     0  0  0  0  0  0999 V2000
   -6.8799   -1.3494   -0.3611 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -1.9930    0.5268 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362    0.3032   -2.5182 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -1.0638    1.9514 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6645   -0.7891   -1.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -2.7539   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    1.9347    0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    0.6546    0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.3951    0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    0.0954   -0.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    2.6254    0.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6829   -1.0339    1.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    2.4531    0.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    1.1563    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -0.3848   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    1.7126   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -0.1706    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232    0.9422   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993   -0.9411    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    1.6081    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    1.9822    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -0.3873    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -0.3769   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -0.2522   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.9475    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583   -0.7151   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253   -1.4102    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -1.2941   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    2.7455   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -0.6285    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000    1.3978   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -1.9685    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    2.9310    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    0.8487   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5283   -0.4513    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7278   -1.7934    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -0.6245   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -1.8609    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185   -1.6545    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    1.8629    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    3.4456    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 21  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  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
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07664

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=NN1C(=S)NC1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)

> <INCHI_KEY>
ARIOBGGRZJITQX-UHFFFAOYSA-N

> <FORMULA>
C15H13F2N7O2S2

> <MOLECULAR_WEIGHT>
425.436

> <EXACT_MASS>
425.054020485

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01496404765962963

> <JCHEM_AVERAGE_POLARIZABILITY>
38.938769948001735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.5737583283333336

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.630462815261104

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.963120282685107

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5677264561136808

> <JCHEM_POLAR_SURFACE_AREA>
140.95

> <JCHEM_REFRACTIVITY>
106.50910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$