C28
  Mrv0541 02241213292D          

 34 36  0  0  0  0            999 V2000
    3.6552   -2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -0.9963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3697   -2.6463    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -1.4088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -0.9963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0829   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -0.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -0.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    0.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    0.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    0.6537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.1713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -0.1713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -1.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -1.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  1  0  0  0
 11  9  1  1  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 14 25  2  0  0  0  0
 15 26  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07520

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CS(=O)(=O)N1CCOCC1)(N[C@@]([H])(C1=CC=C(F)C=C1)C(F)(F)F)C(=O)NC1(CN)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1

> <INCHI_KEY>
BJIKKEHGGYGGIX-HOTGVXAUSA-N

> <FORMULA>
C19H26F4N4O4S

> <MOLECULAR_WEIGHT>
482.493

> <EXACT_MASS>
482.16108885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940161010375784

> <JCHEM_AVERAGE_POLARIZABILITY>
42.96596643726535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[1-(aminomethyl)cyclopropyl]-3-(morpholine-4-sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.06244881666666655

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.941596114844376

> <JCHEM_PKA_STRONGEST_BASIC>
9.219927768771626

> <JCHEM_POLAR_SURFACE_AREA>
113.75999999999999

> <JCHEM_REFRACTIVITY>
107.33169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07520

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE

$$$$