796
  Mrv1909 10131920392D          

 29 31  0  0  0  0            999 V2000
    0.1224    1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    0.1181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -1.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -1.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -0.2362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192    0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -0.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.1950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3065    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920    1.4325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788    1.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    1.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    0.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07235

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CN)(CC1=C(Cl)C=C(Cl)C=C1)NC(=O)C1=CC=C(S1)C1=CC=NC(NC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1

> <INCHI_KEY>
HHOVRZGUSBMKKU-ZDUSSCGKSA-N

> <FORMULA>
C19H19Cl2N5OS

> <MOLECULAR_WEIGHT>
436.358

> <EXACT_MASS>
435.068736359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
44.79430176630547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.702286049

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.3850315788115

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.17097203718824

> <JCHEM_PKA_STRONGEST_BASIC>
9.02424879873203

> <JCHEM_POLAR_SURFACE_AREA>
92.92999999999999

> <JCHEM_REFRACTIVITY>
114.87259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-nipecotic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07235

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE

$$$$