D4N
  Mrv0541 02241213322D          

 31 33  0  0  0  0            999 V2000
   -1.6747   -3.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   -3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248    4.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    3.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1452   -3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    3.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798   -3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    5.3721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    4.7028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    4.4163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    3.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084    0.4969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -0.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -0.5977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3422   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -1.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -0.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5 19  1  6  0  0  0
  6 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 15 23  1  0  0  0  0
 15 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 31  1  1  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07624

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)C1=CC=C(C=C1)[C@](C)(O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1

> <INCHI_KEY>
YJFULAYRAKPBCY-DYVFJYSZSA-N

> <FORMULA>
C19H26F3N3O4S

> <MOLECULAR_WEIGHT>
449.488

> <EXACT_MASS>
449.15961164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5827363392756664

> <JCHEM_AVERAGE_POLARIZABILITY>
42.753548420400996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(3R)-3-methyl-4-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzenesulfonyl}piperazin-1-yl]methyl}cyclopropane-1-carboxamide

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.3617416373333329

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.489801460481608

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.632664142240179

> <JCHEM_PKA_STRONGEST_BASIC>
7.14547774934143

> <JCHEM_POLAR_SURFACE_AREA>
103.93999999999998

> <JCHEM_REFRACTIVITY>
104.93209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide

$$$$