
 CHEMBL3133594

 56 58  0  0  0  0  0  0  0  0999 V2000
    3.9020   -2.9735    3.0730 C   0  0  0  0  0
    4.2363   -1.8022    2.2433 C   0  0  0  0  0
    5.3405   -1.0827    2.2307 N   0  0  0  0  0
    5.0865   -0.1035    1.2959 C   0  0  0  0  0
    3.8324   -0.2952    0.7630 C   0  0  0  0  0
    3.2754   -1.3820    1.3651 O   0  0  0  0  0
    6.0306    0.9435    0.9520 C   0  0  0  0  0
    7.3843    0.7779    1.2779 C   0  0  0  0  0
    8.3195    1.7697    0.9696 C   0  0  0  0  0
    7.9084    2.9339    0.3183 C   0  0  0  0  0
    6.5614    3.1239    0.0148 C   0  0  0  0  0
    5.6267    2.1302    0.3230 C   0  0  0  0  0
    8.7651    3.9651    0.0034 O   0  0  0  0  0
   10.0080    3.6190   -0.4731 C   0  0  0  0  0
   11.1159    4.1998    0.1399 C   0  0  0  0  0
   12.3993    3.8883   -0.3102 C   0  0  0  0  0
   12.5785    3.0032   -1.3824 C   0  0  0  0  0
   11.4539    2.4504   -2.0115 C   0  0  0  0  0
   10.1709    2.7650   -1.5654 C   0  0  0  0  0
   13.9650    2.6806   -1.8843 C   0  0  0  0  0
   14.3154    3.5196   -3.1203 C   0  0  0  0  0
   15.7414    3.3036   -3.6792 C   0  0  0  0  0
   16.8246    3.6803   -2.6287 C   0  0  0  0  0
   18.1343    3.7332   -3.2047 O   0  0  0  0  0
   15.9344    1.8373   -4.1513 C   0  0  0  0  0
   17.2313    1.6504   -4.7142 O   0  0  0  0  0
   17.4976    0.2235   -5.3926 P   0  0  0  0  0
   17.2284   -0.9746   -4.5544 O   0  0  0  0  0
   16.6851    0.2697   -6.7626 O   0  0  0  0  0
   19.0062    0.3324   -5.8941 O   0  0  0  0  0
   15.8872    4.2223   -4.8370 N   0  0  0  0  0
    4.7613   -3.2761    3.6790 H   0  0  0  0  0
    3.6093   -3.8203    2.4460 H   0  0  0  0  0
    3.0733   -2.7369    3.7487 H   0  0  0  0  0
    3.2318    0.1947    0.0122 H   0  0  0  0  0
    7.7194   -0.1275    1.7796 H   0  0  0  0  0
    9.3596    1.6213    1.2469 H   0  0  0  0  0
    6.2385    4.0450   -0.4627 H   0  0  0  0  0
    4.5829    2.3106    0.0803 H   0  0  0  0  0
   10.9807    4.8859    0.9712 H   0  0  0  0  0
   13.2571    4.3444    0.1792 H   0  0  0  0  0
   11.5704    1.7771   -2.8575 H   0  0  0  0  0
    9.3063    2.3417   -2.0685 H   0  0  0  0  0
   14.0093    1.6093   -2.1106 H   0  0  0  0  0
   14.6864    2.8540   -1.0779 H   0  0  0  0  0
   14.1839    4.5827   -2.8696 H   0  0  0  0  0
   13.5824    3.3082   -3.9119 H   0  0  0  0  0
   16.8579    2.9471   -1.8164 H   0  0  0  0  0
   16.6218    4.6635   -2.1885 H   0  0  0  0  0
   18.1921    2.9907   -3.8358 H   0  0  0  0  0
   15.1766    1.5742   -4.8989 H   0  0  0  0  0
   15.8378    1.1443   -3.3099 H   0  0  0  0  0
   16.7685   -0.5703   -7.2488 H   0  0  0  0  0
   19.6373    0.1015   -5.1880 H   0  0  0  0  0
   15.5001    3.7987   -5.6800 H   0  0  0  0  0
   16.8858    4.3519   -5.0222 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 31  1  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3133594

>  <PubChem CID>
73333750

>  <Formula>
C21H25N2O7P

>  <Molecular Weight>
448.412000

>  <IUPAC Name>
[2-amino-2-(hydroxymethyl)-4-[4-[4-(2-methyl-1,3-oxazol-4-yl)phenoxy]phenyl]butyl] dihydrogen phosphate

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC(=CO1)C2=CC=C(C=C2)OC3=CC=C(C=C3)CCC(CO)(COP(=O)(O)O)N

>  <Isomeric SMILES>
CC1=NC(=CO1)C2=CC=C(C=C2)OC3=CC=C(C=C3)CCC(CO)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C21H25N2O7P/c1-15-23-20(12-28-15)17-4-8-19(9-5-17)30-18-6-2-16(3-7-18)10-11-21(22,13-24)14-29-31(25,26)27/h2-9,12,24H,10-11,13-14,22H2,1H3,(H2,25,26,27)

>  <InChI Key>
AOHVUVDBUKONAU-UHFFFAOYSA-N

