
 UNII-U73BV4MML7

 47 48  0  0  0  0  0  0  0  0999 V2000
    4.2150   -0.6116    1.7711 C   0  0  0  0  0
    4.8202   -0.8018    0.3790 C   0  0  0  0  0
    3.7106   -0.9791   -0.6534 C   0  0  0  0  0
    5.7548    0.3645    0.0225 C   0  0  0  0  0
    5.0662    1.6107    0.1494 O   0  0  0  0  0
    5.8214    2.7576    0.1461 C   0  0  0  0  0
    5.1219    3.9753    0.3038 C   0  0  0  0  0
    5.8670    5.1745    0.3730 C   0  0  0  0  0
    7.2535    5.1716    0.2589 C   0  0  0  0  0
    7.9303    3.9780    0.0534 C   0  0  0  0  0
    7.2166    2.7781   -0.0071 C   0  0  0  0  0
    8.1257    6.6499    0.3540 Cl  0  0  0  0  0
    3.6421    4.0819    0.3662 C   0  0  0  0  0
    3.0813    4.6409    1.5404 C   0  0  0  0  0
    1.7156    4.8956    1.6604 C   0  0  0  0  0
    0.8705    4.6039    0.6020 C   0  0  0  0  0
    1.3917    4.0311   -0.5576 C   0  0  0  0  0
    2.7705    3.7350   -0.7044 C   0  0  0  0  0
    3.1917    3.0529   -1.9529 C   0  0  0  0  0
    2.3777    2.0212   -2.3206 N   0  0  0  0  0
    2.7078    1.2837   -3.4424 C   0  0  0  0  0
    3.8490    1.5592   -4.1851 C   0  0  0  0  0
    4.6540    2.6291   -3.8120 C   0  0  0  0  0
    4.3109    3.3974   -2.7015 C   0  0  0  0  0
    1.8018    0.1103   -3.8382 C   0  0  0  0  0
    2.0962   -0.5785   -4.8553 O   0  0  0  0  0
    0.8082   -0.0893   -3.0508 O   0  0  0  0  0
    0.6160    0.8601   -1.3199 Na  0  0  0  0  0
    4.9992   -0.4338    2.5146 H   0  0  0  0  0
    3.6583   -1.5040    2.0748 H   0  0  0  0  0
    3.5243    0.2390    1.7975 H   0  0  0  0  0
    5.4220   -1.7191    0.3851 H   0  0  0  0  0
    3.0488   -0.1100   -0.6786 H   0  0  0  0  0
    3.0996   -1.8568   -0.4159 H   0  0  0  0  0
    4.1285   -1.1262   -1.6547 H   0  0  0  0  0
    6.1228    0.2532   -1.0054 H   0  0  0  0  0
    6.6023    0.3216    0.7174 H   0  0  0  0  0
    5.3509    6.1251    0.5035 H   0  0  0  0  0
    9.0112    3.9704   -0.0591 H   0  0  0  0  0
    7.7896    1.8723   -0.1807 H   0  0  0  0  0
    3.7286    4.8999    2.3785 H   0  0  0  0  0
    1.3229    5.3434    2.5700 H   0  0  0  0  0
   -0.1906    4.8319    0.6724 H   0  0  0  0  0
    0.7130    3.8348   -1.3882 H   0  0  0  0  0
    4.1014    0.9448   -5.0475 H   0  0  0  0  0
    5.5494    2.8589   -4.3835 H   0  0  0  0  0
    4.9359    4.2402   -2.4288 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
M  CHG  2  27  -1  28   1
M  END

>  <Chemical Name>
UNII-U73BV4MML7

>  <PubChem CID>
23686961

>  <Formula>
C22H19ClNNaO3

>  <Molecular Weight>
403.838000

>  <IUPAC Name>
sodium;6-[2-[5-chloro-2-(2-methylpropoxy)phenyl]phenyl]pyridine-2-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)COC1=C(C=C(C=C1)Cl)C2=CC=CC=C2C3=NC(=CC=C3)C(=O)[O-].[Na+]

>  <Isomeric SMILES>
CC(C)COC1=C(C=C(C=C1)Cl)C2=CC=CC=C2C3=NC(=CC=C3)C(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C22H20ClNO3.Na/c1-14(2)13-27-21-11-10-15(23)12-18(21)16-6-3-4-7-17(16)19-8-5-9-20(24-19)22(25)26;/h3-12,14H,13H2,1-2H3,(H,25,26);/q;+1/p-1

>  <InChI Key>
HCPQFFJXXAUWBN-UHFFFAOYSA-M

