
 CHEMBL1204419

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.4775   -0.3009   -2.7056 C   0  0  0  0  0
   -1.0249   -0.3965   -2.4933 C   0  0  0  0  0
   -0.3382    0.9600   -2.3688 C   0  0  0  0  0
   -0.3822    1.8770   -3.5629 C   0  0  0  0  0
    0.1173    2.9888   -3.4828 O   0  0  0  0  0
   -0.9810    1.4910   -4.7112 O   0  0  0  0  0
   -1.5017   -1.0724   -1.1880 C   0  0  0  0  0
   -0.8194   -0.6163   -0.0464 O   0  0  0  0  0
   -3.3548   -0.8810   -0.9774 P   0  0  0  0  0
   -3.7347   -1.7548    0.2477 O   0  0  0  0  0
   -4.1668    0.7742   -0.6902 C   0  0  0  0  0
   -3.9206    1.7078   -1.8769 C   0  0  0  0  0
   -4.5634    3.0901   -1.6728 C   0  0  0  0  0
   -4.1957    4.0085   -2.8132 C   0  0  0  0  0
   -4.5274    3.7344   -3.9577 O   0  0  0  0  0
   -3.4917    5.1336   -2.5661 O   0  0  0  0  0
   -6.0187    2.9729   -1.5559 N   0  0  0  0  0
   -4.1736   -1.7169   -2.2611 O   0  0  0  0  0
    3.4996    3.5128    0.3061 Cl  0  0  0  0  0
    0.9889   -0.8408   -1.8801 H   0  0  0  0  0
    0.6745   -0.5579   -3.7702 H   0  0  0  0  0
   -1.5660   -0.6171   -3.4389 H   0  0  0  0  0
    0.1274    1.3469   -1.4374 H   0  0  0  0  0
   -1.0218    2.0810   -5.4770 H   0  0  0  0  0
   -1.3164   -2.1620   -1.2876 H   0  0  0  0  0
   -1.2023    0.2662    0.1974 H   0  0  0  0  0
   -3.7443    1.2223    0.2342 H   0  0  0  0  0
   -5.2557    0.6090   -0.5481 H   0  0  0  0  0
   -4.3140    1.2433   -2.8075 H   0  0  0  0  0
   -2.8278    1.8478   -1.9849 H   0  0  0  0  0
   -4.1642    3.5265   -0.7298 H   0  0  0  0  0
   -3.2398    5.7338   -3.2821 H   0  0  0  0  0
   -6.4253    2.5807   -2.4369 H   0  0  0  0  0
   -6.4336    3.9179   -1.3853 H   0  0  0  0  0
   -3.9484   -1.2105   -3.0810 H   0  0  0  0  0
    3.8926    2.6957   -0.7283 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 24  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8 26  1  0  0  0
  9 18  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1204419

>  <PubChem CID>
49861982

>  <Formula>
C9H17ClNO7P

>  <Molecular Weight>
317.659000

>  <IUPAC Name>
2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(C1C(=O)O)C(O)P(=O)(CCC(C(=O)O)N)O.Cl

>  <Isomeric SMILES>
C1C(C1C(=O)O)C(O)P(=O)(CC[C@@H](C(=O)O)N)O.Cl

>  <InChI Std. ID>
InChI=1S/C9H16NO7P.ClH/c10-6(8(13)14)1-2-18(16,17)9(15)5-3-4(5)7(11)12;/h4-6,9,15H,1-3,10H2,(H,11,12)(H,13,14)(H,16,17);1H/t4?,5?,6-,9?;/m0./s1

>  <InChI Key>
NFQNCGFOHGLAPO-KMIBNIHDSA-N

