Mrv1909 05201915242D          

 30 33  0  0  1  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8371    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    2.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    1.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    3.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061    2.3990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    3.7044    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.6844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 14 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15391

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1OC[C@@]2(N=C(N)SC[C@H]12)C1=CC(NC(=O)C2=NC=C(N=C2)C(F)F)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1

> <INCHI_KEY>
AACUJFVOHGRMTR-DPXNYUHVSA-N

> <FORMULA>
C19H18F3N5O2S

> <MOLECULAR_WEIGHT>
437.44

> <EXACT_MASS>
437.113330503

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.55963575832415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(4aS,5R,7aS)-2-amino-5-methyl-4H,4aH,5H,7H,7aH-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-(difluoromethyl)pyrazine-2-carboxamide

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.052839319333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.482242788692922

> <JCHEM_PKA_STRONGEST_BASIC>
7.471902576755299

> <JCHEM_POLAR_SURFACE_AREA>
102.49000000000001

> <JCHEM_REFRACTIVITY>
105.55879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15391

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elenbecestat

> <SYNONYMS>
Elenbecestat

$$$$