Mrv1652309082208332D          

 23 23  0  0  1  0            999 V2000
    8.9754   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4043   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188   -2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1188   -1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8333   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5478   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2622   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6912   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4056   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8346   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5491   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2635   -2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9780   -3.2149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7749   -3.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9884   -3.7983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7029   -4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4174   -3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1915   -4.0118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7790   -4.7262    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0263386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H](O)CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H39NO3/c1-15(2)13-16(22)11-9-7-5-3-4-6-8-10-12-17-19(23)18(14-21)20-17/h15-23H,3-14H2,1-2H3/t16-,17-,18-,19+/m0/s1

> <INCHI_KEY>
GOJDAUFFWJKIPB-CADBVGFASA-N

> <FORMULA>
C19H39NO3

> <MOLECULAR_WEIGHT>
329.525

> <EXACT_MASS>
329.29299412

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.289503301882036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S)-2-[(11S)-11-hydroxy-13-methyltetradecyl]-4-(hydroxymethyl)azetidin-3-ol

> <JCHEM_LOGP>
3.5491486699999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.179323217759446

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.029421507077714

> <JCHEM_PKA_STRONGEST_BASIC>
8.596024883702176

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
95.02229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
penaresidin B

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0263386

> <GENERIC_NAME>
penaresidin b

$$$$