
 CHEMBL321688

 40 40  0  0  0  0  0  0  0  0999 V2000
    9.1497    0.0081    1.0879 C   0  0  0  0  0
    8.8006    1.3259    0.4147 C   0  0  0  0  0
    7.2931    1.5708    0.4124 C   0  0  0  0  0
    6.9403    2.8953   -0.2545 C   0  0  0  0  0
    5.1804    3.2270   -0.3080 P   0  0  0  0  0
    4.3795    2.1798   -1.0139 O   0  0  0  0  0
    4.6615    3.6912    1.3255 C   0  0  0  0  0
    3.1615    3.9122    1.5436 C   0  0  0  0  0
    2.5192    4.7869    0.4217 C   0  0  0  0  0
    1.1709    5.2523    0.8133 N   0  0  0  0  0
    2.4421    2.5854    1.8181 C   0  0  0  0  0
    2.3674    2.0765    3.1307 C   0  0  0  0  0
    1.6966    0.8829    3.4126 C   0  0  0  0  0
    1.0986    0.1682    2.3815 C   0  0  0  0  0
    1.1766    0.6329    1.0731 C   0  0  0  0  0
    1.8462    1.8295    0.7946 C   0  0  0  0  0
    0.2624   -1.2956    2.7235 Cl  0  0  0  0  0
    3.0477    4.7105    2.7508 O   0  0  0  0  0
    5.1165    4.6072   -1.1455 O   0  0  0  0  0
   10.2331   -0.1469    1.0792 H   0  0  0  0  0
    8.6817   -0.8340    0.5683 H   0  0  0  0  0
    8.8137   -0.0010    2.1298 H   0  0  0  0  0
    9.1783    1.3150   -0.6144 H   0  0  0  0  0
    9.3102    2.1429    0.9386 H   0  0  0  0  0
    6.9142    1.5674    1.4407 H   0  0  0  0  0
    6.7823    0.7545   -0.1120 H   0  0  0  0  0
    7.3155    2.8931   -1.2843 H   0  0  0  0  0
    7.4385    3.7202    0.2667 H   0  0  0  0  0
    5.2039    4.6094    1.5880 H   0  0  0  0  0
    5.0290    2.9432    2.0388 H   0  0  0  0  0
    2.4616    4.2668   -0.5382 H   0  0  0  0  0
    3.1245    5.6896    0.2793 H   0  0  0  0  0
    0.5636    4.4369    0.9283 H   0  0  0  0  0
    0.7728    5.7813    0.0361 H   0  0  0  0  0
    2.8276    2.6209    3.9546 H   0  0  0  0  0
    1.6444    0.5241    4.4365 H   0  0  0  0  0
    0.7248    0.0700    0.2604 H   0  0  0  0  0
    1.9002    2.1458   -0.2447 H   0  0  0  0  0
    2.2137    5.2130    2.6226 H   0  0  0  0  0
    5.2471    4.4801   -2.1078 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 19  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 18  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL321688

>  <PubChem CID>
9882973

>  <Formula>
C13H21ClNO3P

>  <Molecular Weight>
305.739000

>  <IUPAC Name>
[3-amino-2-(4-chlorophenyl)-2-hydroxypropyl]-butylphosphinic acid

>  <XlogP>
-1.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCP(=O)(CC(CN)(C1=CC=C(C=C1)Cl)O)O

>  <Isomeric SMILES>
CCCCP(=O)(CC(CN)(C1=CC=C(C=C1)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C13H21ClNO3P/c1-2-3-8-19(17,18)10-13(16,9-15)11-4-6-12(14)7-5-11/h4-7,16H,2-3,8-10,15H2,1H3,(H,17,18)

>  <InChI Key>
KHMHPHVZKJRYNS-UHFFFAOYSA-N

