Mrv1909 03232018162D          

 28 29  0  0  0  0            999 V2000
   -1.2546    1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    2.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    0.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    0.1045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7641    1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -0.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7828   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -2.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215    1.5441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -1.3110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  1  0  0  0
 15 23  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  1  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12271

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](N[C@@H](CC1=CN=CN1CC1=CC(Cl)=CC(Cl)=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1

> <INCHI_KEY>
NTCCRGGIJNDEAB-IRXDYDNUSA-N

> <FORMULA>
C19H23Cl2N3O4

> <MOLECULAR_WEIGHT>
428.31

> <EXACT_MASS>
427.106561653

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9959805656994223

> <JCHEM_AVERAGE_POLARIZABILITY>
42.39439340696953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
-1.2813947144250815

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.162265148297917

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4759194212169837

> <JCHEM_PKA_STRONGEST_BASIC>
10.15152963596809

> <JCHEM_POLAR_SURFACE_AREA>
104.45

> <JCHEM_REFRACTIVITY>
106.20459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-carboxy-2-{3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl}ethyl]amino}-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12271

> <SECONDARY_ACCESSION_NUMBERS>
DB06387

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ORE-1001

$$$$