Mrv1572004221605172D          

 32 31  0  0  1  0            999 V2000
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2421    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3690    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6710    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    1.0164    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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  1  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 18 25  1  1  0  0  0
 19 26  1  1  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 29  9  1  0  0  0  0
 30 12  1  0  0  0  0
 18 31  1  1  0  0  0
 19 32  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018943

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCC(=O)CCCCCC)=C(\[H])C[C@@]([H])(O)[C@]([H])(O)[C@@](N)(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1

> <INCHI_KEY>
ZZIKIHCNFWXKDY-GNTQXERDSA-N

> <FORMULA>
C21H39NO6

> <MOLECULAR_WEIGHT>
401.544

> <EXACT_MASS>
401.27773798

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.65329975406414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.49207559138223794

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.285010142379651

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.062101214201654

> <JCHEM_PKA_STRONGEST_BASIC>
8.35018109458183

> <JCHEM_POLAR_SURFACE_AREA>
141.07999999999998

> <JCHEM_REFRACTIVITY>
109.37529999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myriocin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Myriocin

> <CAS>
35891-70-4

$$$$