Mrv1652306242120433D          

 32 32  0  0  0  0            999 V2000
    4.1945   -1.7305    0.2197 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.0413   -0.8315   -0.8887 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5705   -0.7708   -1.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7810   -0.2720   -0.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3264   -0.2353   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -0.6012   -1.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    0.1913    0.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    0.2868    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    0.0733   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    0.1781   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555    0.4888   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476    0.5915   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356    0.7095    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721    1.0220    2.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    0.6018    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    0.5153   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.7956    0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088    1.5229   -1.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305   -2.1494    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -2.4603    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -1.2511   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -1.7607   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -0.0554   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    0.7299    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -0.9946    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    0.4795    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -0.1696   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.0083   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480    0.8152    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    1.1769    3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    0.7695    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    2.3259   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15  8  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  6  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,14-15H,2,4,12H2,(H,13,16)(H,17,18)/t7-/m0/s1

> <INCHI_KEY>
HJLNKWYSKFDHDG-ZETCQYMHSA-N

> <FORMULA>
C11H14N2O5

> <MOLECULAR_WEIGHT>
254.242

> <EXACT_MASS>
254.090271559

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.988380039024676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(3,4-dihydroxyphenyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-2.3673271254945236

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.530832989189687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5348931251407034

> <JCHEM_PKA_STRONGEST_BASIC>
8.909722884986966

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
63.52680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(3,4-dihydroxyphenyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0023602

> <GENERIC_NAME>
Agaridoxin

$$$$