
 KRP 203-phosphate

 58 60  0  0  0  0  0  0  0  0999 V2000
    2.3659   -2.2211   -7.5203 C   0  0  0  0  0
    2.6501   -1.2973   -6.5132 C   0  0  0  0  0
    3.6488   -1.5679   -5.5758 C   0  0  0  0  0
    4.3433   -2.7789   -5.6324 C   0  0  0  0  0
    4.0750   -3.6916   -6.6543 C   0  0  0  0  0
    3.0821   -3.4152   -7.5949 C   0  0  0  0  0
    5.3701   -3.0996   -4.7751 O   0  0  0  0  0
    5.2070   -2.8875   -3.4243 C   0  0  0  0  0
    6.3698   -2.5812   -2.7113 C   0  0  0  0  0
    6.3218   -2.4004   -1.3256 C   0  0  0  0  0
    5.1021   -2.5387   -0.6558 C   0  0  0  0  0
    3.9429   -2.8615   -1.3641 C   0  0  0  0  0
    3.9969   -3.0508   -2.7458 C   0  0  0  0  0
    7.8084   -2.0535   -0.4031 S   0  0  0  0  0
    7.9873   -0.3089   -0.7205 C   0  0  0  0  0
    7.1792    0.6208   -0.0580 C   0  0  0  0  0
    7.3209    1.9882   -0.3155 C   0  0  0  0  0
    8.2855    2.4484   -1.2246 C   0  0  0  0  0
    9.0987    1.5029   -1.8764 C   0  0  0  0  0
    8.9505    0.1390   -1.6222 C   0  0  0  0  0
    8.4512    3.9079   -1.5849 C   0  0  0  0  0
    7.6123    4.2549   -2.8209 C   0  0  0  0  0
    7.6602    5.7349   -3.2683 C   0  0  0  0  0
    7.0767    6.6760   -2.1781 C   0  0  0  0  0
    6.7728    7.9651   -2.7217 O   0  0  0  0  0
    9.1123    6.1599   -3.6187 C   0  0  0  0  0
    9.1786    7.5202   -4.0431 O   0  0  0  0  0
   10.5752    7.9705   -4.6836 P   0  0  0  0  0
   11.7880    7.7586   -3.8464 O   0  0  0  0  0
   10.6326    7.2587   -6.1076 O   0  0  0  0  0
   10.3326    9.4956   -5.0789 O   0  0  0  0  0
    6.8367    5.8608   -4.5021 N   0  0  0  0  0
    6.2573    3.0697    0.5120 Cl  0  0  0  0  0
    1.5932   -2.0046   -8.2536 H   0  0  0  0  0
    2.0998   -0.3607   -6.4650 H   0  0  0  0  0
    3.8808   -0.8313   -4.8127 H   0  0  0  0  0
    4.6403   -4.6172   -6.7176 H   0  0  0  0  0
    2.8724   -4.1275   -8.3882 H   0  0  0  0  0
    7.3125   -2.4956   -3.2458 H   0  0  0  0  0
    5.0480   -2.4109    0.4224 H   0  0  0  0  0
    3.0004   -2.9818   -0.8363 H   0  0  0  0  0
    3.0930   -3.3368   -3.2769 H   0  0  0  0  0
    6.4327    0.2807    0.6540 H   0  0  0  0  0
    9.8478    1.8261   -2.5967 H   0  0  0  0  0
    9.5921   -0.5705   -2.1436 H   0  0  0  0  0
    9.5152    4.0958   -1.7755 H   0  0  0  0  0
    8.1929    4.5473   -0.7340 H   0  0  0  0  0
    6.5671    3.9751   -2.6267 H   0  0  0  0  0
    7.9390    3.6196   -3.6562 H   0  0  0  0  0
    7.7824    6.8182   -1.3526 H   0  0  0  0  0
    6.1452    6.2730   -1.7646 H   0  0  0  0  0
    7.4846    8.1647   -3.3641 H   0  0  0  0  0
    9.5150    5.5117   -4.4060 H   0  0  0  0  0
    9.7611    6.0685   -2.7420 H   0  0  0  0  0
   11.4832    7.4203   -6.5535 H   0  0  0  0  0
   10.4723   10.0864   -4.3170 H   0  0  0  0  0
    6.1569    5.1080   -4.5607 H   0  0  0  0  0
    6.2776    6.7140   -4.4267 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 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 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 32  1  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
KRP 203-phosphate

>  <PubChem CID>
56947075

>  <Formula>
C23H25ClNO6PS

>  <Molecular Weight>
509.938000

>  <IUPAC Name>
[2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)OC2=CC(=CC=C2)SC3=CC(=C(C=C3)CCC(CO)(COP(=O)(O)O)N)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC2=CC(=CC=C2)SC3=CC(=C(C=C3)CCC(CO)(COP(=O)(O)O)N)Cl

>  <InChI Std. ID>
InChI=1S/C23H25ClNO6PS/c24-22-14-21(10-9-17(22)11-12-23(25,15-26)16-30-32(27,28)29)33-20-8-4-7-19(13-20)31-18-5-2-1-3-6-18/h1-10,13-14,26H,11-12,15-16,25H2,(H2,27,28,29)

>  <InChI Key>
BZVUYJGCYLMFGX-UHFFFAOYSA-N

