
 CHEMBL114585

 32 31  0  0  0  0  0  0  0  0999 V2000
    4.1142    2.1368   -4.2245 C   0  0  0  0  0
    3.9955    2.4336   -2.7376 C   0  0  0  0  0
    4.5292    1.2772   -1.8949 C   0  0  0  0  0
    4.3594    1.4992   -0.3938 C   0  0  0  0  0
    5.3368    2.8144    0.3230 P   0  0  0  0  0
    5.0122    4.1853   -0.1800 O   0  0  0  0  0
    5.2800    2.6610    2.1182 C   0  0  0  0  0
    5.8283    1.3375    2.6481 C   0  0  0  0  0
    5.9153    3.8634    2.8423 C   0  0  0  0  0
    7.4002    4.0666    2.5403 C   0  0  0  0  0
    7.9257    5.1649    3.3478 N   0  0  0  0  0
    6.8514    2.4210   -0.0706 O   0  0  0  0  0
    3.7302    2.9784   -4.8101 H   0  0  0  0  0
    3.5415    1.2447   -4.4951 H   0  0  0  0  0
    5.1594    1.9750   -4.5091 H   0  0  0  0  0
    2.9455    2.6240   -2.4895 H   0  0  0  0  0
    4.5546    3.3493   -2.5249 H   0  0  0  0  0
    5.5888    1.1163   -2.1229 H   0  0  0  0  0
    3.9996    0.3573   -2.1715 H   0  0  0  0  0
    4.6312    0.5628    0.1056 H   0  0  0  0  0
    3.3030    1.6786   -0.1608 H   0  0  0  0  0
    4.2118    2.6842    2.3739 H   0  0  0  0  0
    6.8486    1.1559    2.3001 H   0  0  0  0  0
    5.2142    0.5017    2.3015 H   0  0  0  0  0
    5.8249    1.3163    3.7424 H   0  0  0  0  0
    5.7700    3.7445    3.9239 H   0  0  0  0  0
    5.3688    4.7704    2.5537 H   0  0  0  0  0
    7.5518    4.3107    1.4849 H   0  0  0  0  0
    7.9733    3.1626    2.7670 H   0  0  0  0  0
    8.8987    5.3283    3.0917 H   0  0  0  0  0
    7.4270    6.0225    3.1112 H   0  0  0  0  0
    7.0934    2.7083   -0.9727 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5 12  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL114585

>  <PubChem CID>
11819922

>  <Formula>
C8H20NO2P

>  <Molecular Weight>
193.227000

>  <IUPAC Name>
4-aminobutan-2-yl(butyl)phosphinic acid

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCP(=O)(C(C)CCN)O

>  <Isomeric SMILES>
CCCCP(=O)(C(C)CCN)O

>  <InChI Std. ID>
InChI=1S/C8H20NO2P/c1-3-4-7-12(10,11)8(2)5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11)

>  <InChI Key>
AYZUSVLFFDHUGN-UHFFFAOYSA-N

