CRV
  Mrv0541 02241213312D          

 35 37  0  0  0  0            999 V2000
   -1.3937   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.8325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5420   -1.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    0.0816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.1076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.8066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.6686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0258    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -0.5047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    0.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864   -2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -1.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -0.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -0.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2 34  1  6  0  0  0
  8  3  1  6  0  0  0
  4 19  2  0  0  0  0
  4 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  2  0  0  0  0
 11 32  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07589

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/t18-,19-/m0/s1

> <INCHI_KEY>
DWWVPKCSDHDILN-OALUTQOASA-N

> <FORMULA>
C22H26F3N3O4S

> <MOLECULAR_WEIGHT>
485.52

> <EXACT_MASS>
485.15961164

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9866198185417724

> <JCHEM_AVERAGE_POLARIZABILITY>
45.693044186238446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.0056055757852205

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.543961737895675

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.650283640573

> <JCHEM_PKA_STRONGEST_BASIC>
8.992456006863335

> <JCHEM_POLAR_SURFACE_AREA>
121.51999999999998

> <JCHEM_REFRACTIVITY>
116.6036

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07589

> <DRUG_GROUPS>
experimental

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

$$$$