796
  Mrv0541 02241213172D          

 29 31  0  0  0  0            999 V2000
    0.5726   -1.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.3430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    1.4325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090    0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241   -0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -0.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0016   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -1.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739   -1.6574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -1.6574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.7119    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>
InChIKey=HHOVRZGUSBMKKU-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87474379050872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
435.068736359

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19Cl2N5OS

> <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_MASS>
436.358

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.385031578810956

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.170972037186878

> <JCHEM_PKA_STRONGEST_BASIC>
9.024248713889616

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

> <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

$$$$