
 LSP1-2111

 41 41  0  0  0  0  0  0  0  0999 V2000
    5.5413    3.4426    4.5878 C   0  0  0  0  0
    4.9429    2.1932    4.2547 O   0  0  0  0  0
    4.0965    2.1751    3.1743 C   0  0  0  0  0
    3.7623    3.2776    2.3763 C   0  0  0  0  0
    2.8759    3.1488    1.2894 C   0  0  0  0  0
    2.3119    1.8896    1.0282 C   0  0  0  0  0
    2.6555    0.7927    1.8284 C   0  0  0  0  0
    3.5346    0.9237    2.8958 C   0  0  0  0  0
    3.8408   -0.1371    3.7031 O   0  0  0  0  0
    2.0657   -0.4920    1.5224 N   0  0  0  0  0
    2.8241   -1.3892    1.1306 O   0  0  0  0  0
    0.8306   -0.5691    1.5870 O   0  0  0  0  0
    2.4503    4.3362    0.4529 C   0  0  0  0  0
    1.2670    4.8827    1.0581 O   0  0  0  0  0
    3.5754    5.7354    0.2128 P   0  0  0  0  0
    3.9682    6.4212    1.4890 O   0  0  0  0  0
    4.9232    5.1947   -0.8249 C   0  0  0  0  0
    5.9226    6.3117   -1.1320 C   0  0  0  0  0
    7.0730    5.9142   -2.0606 C   0  0  0  0  0
    7.9441    4.8307   -1.4128 C   0  0  0  0  0
    8.6971    4.9794   -0.4670 O   0  0  0  0  0
    7.7594    3.6006   -1.9477 O   0  0  0  0  0
    6.5692    5.4854   -3.3863 N   0  0  0  0  0
    2.7292    6.7376   -0.7316 O   0  0  0  0  0
    6.1885    3.2806    5.4551 H   0  0  0  0  0
    4.7821    4.1789    4.8709 H   0  0  0  0  0
    6.1674    3.8106    3.7684 H   0  0  0  0  0
    4.1757    4.2548    2.6103 H   0  0  0  0  0
    1.5951    1.7647    0.2166 H   0  0  0  0  0
    4.4645    0.2047    4.3751 H   0  0  0  0  0
    2.1717    3.9873   -0.5481 H   0  0  0  0  0
    1.5420    5.2397    1.9249 H   0  0  0  0  0
    4.4998    4.7902   -1.7501 H   0  0  0  0  0
    5.4346    4.3704   -0.3169 H   0  0  0  0  0
    6.3342    6.6771   -0.1825 H   0  0  0  0  0
    5.3819    7.1600   -1.5705 H   0  0  0  0  0
    7.7199    6.7839   -2.2272 H   0  0  0  0  0
    8.3583    3.0263   -1.4238 H   0  0  0  0  0
    6.2629    4.5123   -3.2996 H   0  0  0  0  0
    7.3644    5.4299   -4.0252 H   0  0  0  0  0
    1.9132    7.0751   -0.3073 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  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 28  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  9 30  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 15 24  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
M  CHG  2  10   1  12  -1
M  END

>  <Chemical Name>
LSP1-2111

>  <PubChem CID>
46898088

>  <Formula>
C12H17N2O9P

>  <Molecular Weight>
364.247000

>  <IUPAC Name>
(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid

>  <XlogP>
-3.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC(=CC(=C1O)[N+](=O)[O-])C(O)P(=O)(CCC(C(=O)O)N)O

>  <Isomeric SMILES>
COC1=CC(=CC(=C1O)[N+](=O)[O-])C(O)P(=O)(CC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C12H17N2O9P/c1-23-9-5-6(4-8(10(9)15)14(19)20)12(18)24(21,22)3-2-7(13)11(16)17/h4-5,7,12,15,18H,2-3,13H2,1H3,(H,16,17)(H,21,22)/t7-,12?/m0/s1

>  <InChI Key>
PEXVMHLARUAHNC-KAJCPDDVSA-N

