
 CHEMBL3966924

 47 47  0  0  0  0  0  0  0  0999 V2000
    1.8826   -0.5837    0.0403 C   0  0  0  0  0
    3.2701   -0.2956    0.1737 O   0  0  0  0  0
    3.6489    1.0211    0.1475 C   0  0  0  0  0
    2.7620    2.1069    0.2044 C   0  0  0  0  0
    3.2262    3.4379    0.1956 C   0  0  0  0  0
    4.6040    3.6696    0.1109 C   0  0  0  0  0
    5.4833    2.5811    0.0478 C   0  0  0  0  0
    5.0299    1.2632    0.0934 C   0  0  0  0  0
    5.8984    0.2028    0.0343 O   0  0  0  0  0
    6.3074   -0.1962    1.3412 C   0  0  0  0  0
    6.6397   -1.6721    1.3632 C   0  0  0  0  0
    5.9331   -2.5650    1.8048 O   0  0  0  0  0
    7.8545   -1.9535    0.8494 O   0  0  0  0  0
    6.9003    2.8589   -0.0145 N   0  0  0  0  0
    7.3867    3.4534    0.9577 O   0  0  0  0  0
    7.5111    2.5167   -1.0334 O   0  0  0  0  0
    2.2608    4.6002    0.2812 C   0  0  0  0  0
    1.4398    4.5959   -0.8976 O   0  0  0  0  0
    1.1297    4.6316    1.6989 P   0  0  0  0  0
    0.1308    3.5133    1.6614 O   0  0  0  0  0
    2.1153    4.8023    3.1738 C   0  0  0  0  0
    1.3364    4.9163    4.4831 C   0  0  0  0  0
    0.5595    3.6569    4.8871 C   0  0  0  0  0
    1.4970    2.5098    5.2908 C   0  0  0  0  0
    1.7537    2.1533    6.4314 O   0  0  0  0  0
    2.0502    1.8711    4.2414 O   0  0  0  0  0
   -0.3035    4.0040    6.0447 N   0  0  0  0  0
    0.3830    6.0576    1.5599 O   0  0  0  0  0
    1.4778   -0.1678   -0.8887 H   0  0  0  0  0
    1.3225   -0.2269    0.9107 H   0  0  0  0  0
    1.7686   -1.6711   -0.0043 H   0  0  0  0  0
    1.6903    1.9322    0.2657 H   0  0  0  0  0
    4.9961    4.6853    0.0900 H   0  0  0  0  0
    5.5394   -0.0183    2.1051 H   0  0  0  0  0
    7.2040    0.3633    1.6330 H   0  0  0  0  0
    7.9221   -2.9294    0.9079 H   0  0  0  0  0
    2.8147    5.5452    0.2780 H   0  0  0  0  0
    0.7503    3.9183   -0.7536 H   0  0  0  0  0
    2.7160    5.7130    3.0575 H   0  0  0  0  0
    2.8371    3.9830    3.2282 H   0  0  0  0  0
    0.6377    5.7574    4.3866 H   0  0  0  0  0
    2.0447    5.1810    5.2795 H   0  0  0  0  0
   -0.1028    3.3052    4.0941 H   0  0  0  0  0
    2.5634    1.1444    4.6556 H   0  0  0  0  0
    0.2986    4.1416    6.8610 H   0  0  0  0  0
   -0.8639    3.1833    6.2824 H   0  0  0  0  0
   -0.2147    6.1181    0.7864 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 36  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 28  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
M  CHG  2  14   1  16  -1
M  END

>  <Chemical Name>
CHEMBL3966924

>  <PubChem CID>
71014470

>  <Formula>
C14H19N2O11P

>  <Molecular Weight>
422.283000

>  <IUPAC Name>
(2S)-2-amino-4-[[[4-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-4.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
COC1=CC(=CC(=C1OCC(=O)O)[N+](=O)[O-])C(O)P(=O)(CCC(C(=O)O)N)O

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OCC(=O)O)[N+](=O)[O-])C(O)P(=O)(CC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C14H19N2O11P/c1-26-10-5-7(4-9(16(22)23)12(10)27-6-11(17)18)14(21)28(24,25)3-2-8(15)13(19)20/h4-5,8,14,21H,2-3,6,15H2,1H3,(H,17,18)(H,19,20)(H,24,25)/t8-,14?/m0/s1

>  <InChI Key>
OCWGTIQPGGIBEM-BVVIDWAXSA-N

