
 CHEMBL540049

 52 52  0  0  0  0  0  0  0  0999 V2000
    6.9088   -0.1093   -2.2175 C   0  0  0  0  0
    7.1698   -1.5485   -2.6345 C   0  0  0  0  0
    6.5856   -2.4097   -1.6890 O   0  0  0  0  0
    6.7480   -4.0559   -2.2634 P   0  0  0  0  0
    5.9224   -4.1102   -3.5796 O   0  0  0  0  0
    8.5320   -4.6487   -2.4670 C   0  0  0  0  0
    9.2368   -4.3547   -1.1490 C   0  0  0  0  0
   10.3103   -3.4462   -1.1112 C   0  0  0  0  0
   10.9586   -3.1672    0.0962 C   0  0  0  0  0
   10.5436   -3.7920    1.2804 C   0  0  0  0  0
    9.4808   -4.6999    1.2494 C   0  0  0  0  0
    8.8317   -4.9833    0.0444 C   0  0  0  0  0
   11.1594   -3.5277    2.4511 O   0  0  0  0  0
    8.5924   -6.0986   -2.8208 N   0  0  0  0  0
    9.9641   -6.6557   -2.7301 C   0  0  0  0  0
    9.9380   -8.1717   -2.9898 C   0  0  0  0  0
    9.3561   -8.5011   -4.3045 N   0  0  0  0  0
    8.0363   -7.8662   -4.4681 C   0  0  0  0  0
    8.0813   -6.3560   -4.1883 C   0  0  0  0  0
   10.2710   -8.2246   -5.4242 C   0  0  0  0  0
    5.8710   -5.0671   -1.1325 O   0  0  0  0  0
    4.5196   -4.6852   -1.1093 C   0  0  0  0  0
    3.8099   -5.4899   -0.0308 C   0  0  0  0  0
    0.7346   -4.8264   -2.3936 Cl  0  0  0  0  0
    7.3633    0.5850   -2.9556 H   0  0  0  0  0
    7.3526    0.0852   -1.2182 H   0  0  0  0  0
    5.8150    0.0805   -2.1727 H   0  0  0  0  0
    8.2702   -1.7033   -2.6749 H   0  0  0  0  0
    6.7166   -1.6857   -3.6418 H   0  0  0  0  0
    9.0058   -4.0444   -3.2733 H   0  0  0  0  0
   10.6441   -2.9531   -2.0152 H   0  0  0  0  0
   11.7825   -2.4647    0.1109 H   0  0  0  0  0
    9.1575   -5.1870    2.1606 H   0  0  0  0  0
    8.0165   -5.6932    0.0413 H   0  0  0  0  0
   11.8972   -2.9039    2.5090 H   0  0  0  0  0
   10.3844   -6.5252   -1.7115 H   0  0  0  0  0
   10.6450   -6.1409   -3.4438 H   0  0  0  0  0
   10.9613   -8.5969   -2.8990 H   0  0  0  0  0
    9.3169   -8.6494   -2.1995 H   0  0  0  0  0
    7.6355   -8.0542   -5.4888 H   0  0  0  0  0
    7.3262   -8.3318   -3.7496 H   0  0  0  0  0
    8.7069   -5.8338   -4.9459 H   0  0  0  0  0
    7.0457   -6.0035   -4.3058 H   0  0  0  0  0
    9.8131   -8.5616   -6.3787 H   0  0  0  0  0
   11.2119   -8.8004   -5.2929 H   0  0  0  0  0
   10.5198   -7.1478   -5.5091 H   0  0  0  0  0
    4.0321   -4.9161   -2.0818 H   0  0  0  0  0
    4.4095   -3.6075   -0.8560 H   0  0  0  0  0
    3.8949   -6.5762   -0.2492 H   0  0  0  0  0
    2.7358   -5.2129    0.0042 H   0  0  0  0  0
    4.2679   -5.2842    0.9602 H   0  0  0  0  0
    0.6737   -3.4849   -2.0955 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4 21  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
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 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
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 23 50  1  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540049

>  <PubChem CID>
45264827

>  <Formula>
C16H28ClN2O4P

>  <Molecular Weight>
378.834000

>  <IUPAC Name>
4-[diethoxyphosphoryl-(4-methylpiperazin-1-yl)methyl]phenol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOP(=O)(C(C1=CC=C(C=C1)O)N2CCN(CC2)C)OCC.Cl

>  <Isomeric SMILES>
CCOP(=O)(C(C1=CC=C(C=C1)O)N2CCN(CC2)C)OCC.Cl

>  <InChI Std. ID>
InChI=1S/C16H27N2O4P.ClH/c1-4-21-23(20,22-5-2)16(14-6-8-15(19)9-7-14)18-12-10-17(3)11-13-18;/h6-9,16,19H,4-5,10-13H2,1-3H3;1H

>  <InChI Key>
ADOSHHBVLIWPFC-UHFFFAOYSA-N

