Mrv1652304032019072D          

 32 31  0  0  1  0            999 V2000
    5.8559    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 20 25  1  1  0  0  0
 25 22  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  4  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 20 32  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0062569

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CCC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b10-9-/t20-/m0/s1

> <INCHI_KEY>
ZHVSXWCIYWYBQP-QJRAZLAKSA-N

> <FORMULA>
C23H42N2O4

> <MOLECULAR_WEIGHT>
410.599

> <EXACT_MASS>
410.31445784

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.12538970543022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-(C-hydroxycarbonimidoyl)-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.014186668361256

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9602192091960298

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.4423657018429079

> <JCHEM_PKA_STRONGEST_BASIC>
12.924574558283101

> <JCHEM_POLAR_SURFACE_AREA>
113.97000000000001

> <JCHEM_REFRACTIVITY>
128.7705

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(C-hydroxycarbonimidoyl)-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062569

> <GENERIC_NAME>
N-oleoyl glutamine

$$$$