54158
  -OEChem-08212012563D

 42 42  0     0  0  0  0  0  0999 V2000
    5.4895   -2.0047   -0.9013 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    0.0709   -1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    2.8568    0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -2.6972    1.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    1.9929   -1.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -2.4742   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -0.0401   -0.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.3669    0.7008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -0.0371    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -0.7447    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -1.0121   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    1.2607    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.2966   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    0.6192   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -0.6822   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    1.5907    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    1.4046    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -0.4985    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -2.4042   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    2.3235    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    1.0261   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    2.0875   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -1.9743    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -1.8272    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -0.5668    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -0.8304    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    2.6062    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    1.8279   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    1.6773    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115   -0.0398    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -0.3009    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -2.6448   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419   -3.1295    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -2.5725    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    2.0032    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    3.2539    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    2.5537    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273    0.4518    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097    0.8874   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102    2.0841   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543    3.3082   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -3.6549    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 41  1  0  0  0  0
  4 23  1  0  0  0  0
  4 42  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 22  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15779

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MHPZZZZLAQGTHT-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC(C)=C(Br)C(C)=C1NC(=O)CN(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)

> <INCHI_KEY>
MHPZZZZLAQGTHT-UHFFFAOYSA-N

> <FORMULA>
C15H19BrN2O5

> <MOLECULAR_WEIGHT>
387.23

> <EXACT_MASS>
386.047735

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1272288913100317

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26960297162222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(3-bromo-2,4,6-trimethylphenyl)carbamoyl]methyl}(carboxymethyl)amino)acetic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.41752699827586326

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.696486114611455

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8081536413870696

> <JCHEM_PKA_STRONGEST_BASIC>
2.142833492130574

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000003

> <JCHEM_REFRACTIVITY>
89.26559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$