
 CHEMBL114454

 64 65  0  0  0  0  0  0  0  0999 V2000
   10.8877    4.7582   -2.8977 Li  0  0  0  0  0
   10.5775    2.6812   -5.8899 C   0  0  0  0  0
   10.4145    1.3985   -6.6896 C   0  0  0  0  0
   11.7057    0.5938   -6.8629 C   0  0  0  0  0
   12.2591   -0.1008   -5.6151 C   0  0  0  0  0
   11.3173   -1.0085   -5.0408 O   0  0  0  0  0
   10.6220   -0.6479   -3.9226 C   0  0  0  0  0
    9.5414   -1.4728   -3.6080 C   0  0  0  0  0
    8.7107   -1.1741   -2.5270 C   0  0  0  0  0
    8.9412   -0.0272   -1.7667 C   0  0  0  0  0
   10.0251    0.8130   -2.0613 C   0  0  0  0  0
   10.8859    0.4534   -3.1107 C   0  0  0  0  0
   10.2419    2.0893   -1.2723 C   0  0  0  0  0
   10.9464    1.8408    0.0666 C   0  0  0  0  0
   11.1371    3.1162    0.9008 C   0  0  0  0  0
    9.8850    3.9079    1.1876 C   0  0  0  0  0
    9.9909    5.2487    1.0383 N   0  0  0  0  0
    8.9305    6.0445    1.3031 C   0  0  0  0  0
    7.6996    5.5038    1.6539 C   0  0  0  0  0
    7.5850    4.1226    1.7950 C   0  0  0  0  0
    8.6958    3.3121    1.5818 C   0  0  0  0  0
    9.0837    7.5348    1.0839 C   0  0  0  0  0
   10.3522    8.2062    1.6644 C   0  0  0  0  0
   11.7044    7.9391    1.0240 C   0  0  0  0  0
   12.8741    8.4069    1.6443 C   0  0  0  0  0
   14.1368    8.0878    1.1322 C   0  0  0  0  0
   14.2534    7.2659    0.0085 C   0  0  0  0  0
   13.1074    6.8053   -0.6449 C   0  0  0  0  0
   11.8492    7.2003   -0.1541 C   0  0  0  0  0
   13.1672    5.8341   -1.7843 C   0  0  0  0  0
   12.1374    5.7619   -2.5442 O   0  0  0  0  0
   14.1369    5.0270   -1.8781 O   0  0  0  0  0
   10.1142    9.6264    1.6234 O   0  0  0  0  0
   10.9701    3.0516   -2.0622 O   0  0  0  0  0
    9.6322    3.2346   -5.8756 H   0  0  0  0  0
   11.3417    3.3289   -6.3292 H   0  0  0  0  0
   10.8569    2.4881   -4.8555 H   0  0  0  0  0
   10.0564    1.6766   -7.6887 H   0  0  0  0  0
    9.6287    0.7779   -6.2464 H   0  0  0  0  0
   12.4861    1.2428   -7.2785 H   0  0  0  0  0
   11.5047   -0.1794   -7.6147 H   0  0  0  0  0
   12.6893    0.6194   -4.9175 H   0  0  0  0  0
   13.1081   -0.7191   -5.9326 H   0  0  0  0  0
    9.3378   -2.3502   -4.2178 H   0  0  0  0  0
    7.8720   -1.8261   -2.2945 H   0  0  0  0  0
    8.2637    0.2061   -0.9482 H   0  0  0  0  0
   11.7514    1.0782   -3.2878 H   0  0  0  0  0
    9.2538    2.5350   -1.1134 H   0  0  0  0  0
   11.9426    1.4163   -0.1201 H   0  0  0  0  0
   10.3981    1.0919    0.6501 H   0  0  0  0  0
   11.8547    3.7675    0.3848 H   0  0  0  0  0
   11.6008    2.8516    1.8584 H   0  0  0  0  0
    6.8353    6.1392    1.8191 H   0  0  0  0  0
    6.6325    3.6802    2.0742 H   0  0  0  0  0
    8.6151    2.2384    1.7107 H   0  0  0  0  0
    8.2194    8.0352    1.5437 H   0  0  0  0  0
    8.9906    7.7473    0.0116 H   0  0  0  0  0
   10.4249    7.9291    2.7242 H   0  0  0  0  0
   12.8073    9.0071    2.5505 H   0  0  0  0  0
   15.0324    8.4483    1.6323 H   0  0  0  0  0
   15.2368    6.9673   -0.3503 H   0  0  0  0  0
   10.9691    6.8360   -0.6743 H   0  0  0  0  0
   10.7423   10.0073    0.9842 H   0  0  0  0  0
   11.9214    2.9101   -1.8429 H   0  0  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 47  1  0  0  0
 13 34  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 54  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 33  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 62  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  CHG  2   1   1  32  -1
M  END

>  <Chemical Name>
CHEMBL114454

>  <PubChem CID>
23672808

>  <Formula>
C27H30LiNO5

>  <Molecular Weight>
455.479000

>  <IUPAC Name>
lithium;3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]pyridin-2-yl]-1-hydroxyethyl]benzoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
[Li+].CCCCOC1=CC=CC(=C1)C(CCC2=NC(=CC=C2)CC(C3=CC=CC(=C3)C(=O)[O-])O)O

>  <Isomeric SMILES>
[Li+].CCCCOC1=CC=CC(=C1)C(CCC2=NC(=CC=C2)CC(C3=CC=CC(=C3)C(=O)[O-])O)O

>  <InChI Std. ID>
InChI=1S/C27H31NO5.Li/c1-2-3-15-33-24-12-5-8-20(17-24)25(29)14-13-22-10-6-11-23(28-22)18-26(30)19-7-4-9-21(16-19)27(31)32;/h4-12,16-17,25-26,29-30H,2-3,13-15,18H2,1H3,(H,31,32);/q;+1/p-1

>  <InChI Key>
BAJJAZNJRHGFID-UHFFFAOYSA-M

