446242
  -OEChem-10051720043D

 34 35  0     0  0  0  0  0  0999 V2000
   -5.7180   -0.8118    0.3503 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    0.8742    2.3107 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330   -2.5013   -0.9961 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929   -1.4787    1.4229 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    2.4046    0.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3577   -0.0866    1.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.9003   -0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    0.8403   -1.4299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449   -2.3915    0.8844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237    1.2550   -1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    0.9007   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310    0.5249   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -0.1536    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    1.4496   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    1.0253    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    0.2490   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.4981    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -0.2782   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -0.6701   -1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    1.0517    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    0.3736    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -1.3484   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -0.8265    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    2.3375   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    1.0662   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    0.0155   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    1.5241    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    0.1557   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    0.6000    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -0.7813   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -1.0869   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.9868    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5224   -2.6155    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345   -3.1695    0.2409 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  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02861

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC(F)=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11F3N2O3S/c15-11-5-8(6-12(16)13(11)17)7-19-14(20)9-1-3-10(4-2-9)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)

> <INCHI_KEY>
DEHMSTGBNAXEGX-UHFFFAOYSA-N

> <FORMULA>
C14H11F3N2O3S

> <MOLECULAR_WEIGHT>
344.309

> <EXACT_MASS>
344.044247533

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011219587457233064

> <JCHEM_AVERAGE_POLARIZABILITY>
30.083101090496456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.806171872

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.393102884127808

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949549157026118

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2667019646331394

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.45280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$