008
  Mrv0541 02231217462D          

 28 30  0  0  0  0            999 V2000
   -3.2966   -0.9164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    0.3211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1532    1.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2758   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -0.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 27  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 28  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04578

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC(=O)N1CC2=CC=CC=C2C[C@@]1([H])C(N)=O)CC1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1

> <INCHI_KEY>
OEVYDSSAPNIURZ-AEFFLSMTSA-N

> <FORMULA>
C20H22FN3O2

> <MOLECULAR_WEIGHT>
355.406

> <EXACT_MASS>
355.169605168

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9848772990473634

> <JCHEM_AVERAGE_POLARIZABILITY>
36.81785466670062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.5929086316666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.651725724117052

> <JCHEM_PKA_STRONGEST_BASIC>
8.81375272026036

> <JCHEM_POLAR_SURFACE_AREA>
89.42

> <JCHEM_REFRACTIVITY>
97.14689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04578

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

$$$$