
 MLS000677133

 55 56  0  0  0  0  0  0  0  0999 V2000
    0.5992    0.3125    2.4370 C   0  0  0  0  0
    1.1724    0.5626    1.2083 O   0  0  0  0  0
    2.1643    1.4613    0.9725 C   0  0  0  0  0
    2.6891    2.2937    1.9798 C   0  0  0  0  0
    3.7213    3.1939    1.6904 C   0  0  0  0  0
    4.2603    3.2793    0.3876 C   0  0  0  0  0
    3.7113    2.4425   -0.6133 C   0  0  0  0  0
    2.6796    1.5529   -0.3187 C   0  0  0  0  0
    5.3483    4.1824    0.0853 N   0  0  0  0  0
    6.2476    3.9436   -1.0324 C   0  0  0  0  0
    6.1311    5.1269   -1.9863 C   0  0  0  0  0
    6.4627    6.4043   -1.3110 N   0  0  0  0  0
    5.5648    6.6051   -0.1434 C   0  0  0  0  0
    5.5912    5.4086    0.8390 C   0  0  0  0  0
    7.8963    6.5815   -0.9566 C   0  0  0  0  0
    8.8714    6.4523   -2.1614 C   0  0  0  0  0
    8.5592    7.4565   -3.2900 C   0  0  0  0  0
    9.4309    7.3049   -4.3613 O   0  0  0  0  0
    9.3309    6.4217   -5.4005 C   0  0  0  0  0
    8.2219    5.5570   -5.5317 C   0  0  0  0  0
    8.1226    4.6764   -6.6080 C   0  0  0  0  0
    9.1188    4.6402   -7.5763 C   0  0  0  0  0
   10.2240    5.4826   -7.4734 C   0  0  0  0  0
   10.3522    6.3820   -6.3909 C   0  0  0  0  0
   11.5011    7.2356   -6.3188 N   0  0  0  0  0
   12.3389    7.1910   -7.1689 O   0  0  0  0  0
   11.6569    8.0754   -5.3174 O   0  0  0  0  0
   10.1973    6.6176   -1.7221 O   0  0  0  0  0
    4.6222   -0.1148    3.7402 Cl  0  0  0  0  0
    1.3681   -0.0541    3.1501 H   0  0  0  0  0
   -0.1738   -0.4743    2.3187 H   0  0  0  0  0
    0.1135    1.2301    2.8302 H   0  0  0  0  0
    2.3113    2.2451    2.9916 H   0  0  0  0  0
    4.1090    3.7937    2.4996 H   0  0  0  0  0
    4.0542    2.4752   -1.6348 H   0  0  0  0  0
    2.2791    0.9244   -1.1047 H   0  0  0  0  0
    6.0561    3.0014   -1.5729 H   0  0  0  0  0
    7.2876    3.8507   -0.6568 H   0  0  0  0  0
    6.7603    4.9507   -2.8662 H   0  0  0  0  0
    5.0873    5.1769   -2.3686 H   0  0  0  0  0
    5.8120    7.5485    0.3912 H   0  0  0  0  0
    4.5237    6.7168   -0.5203 H   0  0  0  0  0
    6.5849    5.3438    1.3288 H   0  0  0  0  0
    4.8370    5.5989    1.6264 H   0  0  0  0  0
    8.2073    5.8550   -0.1787 H   0  0  0  0  0
    8.0260    7.5975   -0.5209 H   0  0  0  0  0
    8.8086    5.4247   -2.5676 H   0  0  0  0  0
    8.6927    8.4814   -2.8841 H   0  0  0  0  0
    7.5045    7.4007   -3.6288 H   0  0  0  0  0
    7.4244    5.5614   -4.8163 H   0  0  0  0  0
    7.2637    4.0226   -6.6933 H   0  0  0  0  0
    9.0336    3.9583   -8.4130 H   0  0  0  0  0
   10.9832    5.4351   -8.2438 H   0  0  0  0  0
   10.2757    7.5237   -1.3226 H   0  0  0  0  0
    3.7674    0.6691    4.4801 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 28  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  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
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
M  CHG  2  25   1  27  -1
M  END

>  <Chemical Name>
MLS000677133

>  <PubChem CID>
15945832

>  <Formula>
C20H26ClN3O5

>  <Molecular Weight>
423.894000

>  <IUPAC Name>
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3[N+](=O)[O-])O.Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3[N+](=O)[O-])O.Cl

>  <InChI Std. ID>
InChI=1S/C20H25N3O5.ClH/c1-27-18-8-6-16(7-9-18)22-12-10-21(11-13-22)14-17(24)15-28-20-5-3-2-4-19(20)23(25)26;/h2-9,17,24H,10-15H2,1H3;1H

>  <InChI Key>
BQPBMWDDDJIIEP-UHFFFAOYSA-N

