
 VPC03090-P

 57 58  0  0  0  0  0  0  0  0999 V2000
    4.3907   -1.5250   -4.9188 C   0  0  0  0  0
    4.9788   -1.0851   -3.5876 C   0  0  0  0  0
    5.5715    0.3208   -3.6751 C   0  0  0  0  0
    6.1693    0.7572   -2.3365 C   0  0  0  0  0
    6.7466    2.1709   -2.4214 C   0  0  0  0  0
    7.3558    2.6058   -1.0875 C   0  0  0  0  0
    7.9192    4.0250   -1.1731 C   0  0  0  0  0
    8.5444    4.4561    0.1550 C   0  0  0  0  0
    9.0872    5.8623    0.0826 C   0  0  0  0  0
    8.3078    6.9438    0.4972 C   0  0  0  0  0
    8.8106    8.2364    0.4070 C   0  0  0  0  0
   10.0942    8.4528   -0.1001 C   0  0  0  0  0
   10.9210    7.3972   -0.5358 C   0  0  0  0  0
   10.3732    6.1028   -0.4338 C   0  0  0  0  0
   12.3687    7.6995   -1.1206 C   0  0  0  0  0
   13.4830    6.6147   -1.1215 C   0  0  0  0  0
   13.9025    7.0810   -2.5391 C   0  0  0  0  0
   12.5200    7.7656   -2.6672 C   0  0  0  0  0
   14.2407    6.0122   -3.5680 C   0  0  0  0  0
   15.4118    5.3193   -3.1584 O   0  0  0  0  0
   16.0618    4.3298   -4.2265 P   0  0  0  0  0
   15.1703    3.2912   -4.8128 O   0  0  0  0  0
   16.8049    5.2839   -5.2661 O   0  0  0  0  0
   17.3113    3.6978   -3.4599 O   0  0  0  0  0
   14.9352    8.1293   -2.4121 N   0  0  0  0  0
    3.9678   -2.5309   -4.8325 H   0  0  0  0  0
    5.1583   -1.5450   -5.6992 H   0  0  0  0  0
    3.5927   -0.8472   -5.2386 H   0  0  0  0  0
    5.7537   -1.7983   -3.2835 H   0  0  0  0  0
    4.1948   -1.1115   -2.8220 H   0  0  0  0  0
    4.7913    1.0298   -3.9781 H   0  0  0  0  0
    6.3482    0.3452   -4.4491 H   0  0  0  0  0
    6.9577    0.0547   -2.0400 H   0  0  0  0  0
    5.3961    0.7227   -1.5593 H   0  0  0  0  0
    5.9554    2.8733   -2.7104 H   0  0  0  0  0
    7.5138    2.2082   -3.2043 H   0  0  0  0  0
    8.1540    1.9091   -0.8038 H   0  0  0  0  0
    6.5919    2.5606   -0.3017 H   0  0  0  0  0
    7.1178    4.7214   -1.4506 H   0  0  0  0  0
    8.6701    4.0736   -1.9720 H   0  0  0  0  0
    9.3540    3.7704    0.4349 H   0  0  0  0  0
    7.8020    4.3907    0.9605 H   0  0  0  0  0
    7.3061    6.7854    0.8887 H   0  0  0  0  0
    8.2050    9.0797    0.7282 H   0  0  0  0  0
   10.4628    9.4752   -0.1635 H   0  0  0  0  0
   10.9599    5.2505   -0.7708 H   0  0  0  0  0
   12.7576    8.6215   -0.6576 H   0  0  0  0  0
   13.1228    5.5804   -1.1034 H   0  0  0  0  0
   14.2313    6.7130   -0.3271 H   0  0  0  0  0
   12.4997    8.7723   -3.0977 H   0  0  0  0  0
   11.7789    7.1595   -3.2039 H   0  0  0  0  0
   14.4045    6.4648   -4.5522 H   0  0  0  0  0
   13.4247    5.2875   -3.6587 H   0  0  0  0  0
   17.5339    5.7518   -4.8210 H   0  0  0  0  0
   17.0468    2.8713   -3.0160 H   0  0  0  0  0
   14.7964    8.7986   -1.6565 H   0  0  0  0  0
   15.0784    8.6791   -3.2585 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 46  1  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 25  1  0  0  0
 17 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 54  1  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
M  END

>  <Chemical Name>
VPC03090-P

>  <PubChem CID>
73755254

>  <Formula>
C19H32NO4P

>  <Molecular Weight>
369.442000

>  <IUPAC Name>
[1-amino-3-(3-octylphenyl)cyclobutyl]methyl dihydrogen phosphate

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCC1=CC=CC(=C1)C2CC(C2)(COP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCCCCC1=CC=CC(=C1)C2CC(C2)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C19H32NO4P/c1-2-3-4-5-6-7-9-16-10-8-11-17(12-16)18-13-19(20,14-18)15-24-25(21,22)23/h8,10-12,18H,2-7,9,13-15,20H2,1H3,(H2,21,22,23)

>  <InChI Key>
LNMFICMTNRORPU-UHFFFAOYSA-N

