Mrv1652305052017402D          

 21 20  0  0  0  0            999 V2000
 9990.7573 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0429 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3282 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6135 9993.3857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.8988 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1822 9993.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8988 9994.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6135 9992.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4720 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1868 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9015 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6160 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3315 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0448 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7603 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4737 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1890 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9043 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6178 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3332 9993.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0506 9993.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  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
  4  8  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109683

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC[C@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1

> <INCHI_KEY>
KIHBGTRZFAVZRV-KRWDZBQOSA-N

> <FORMULA>
C18H36O3

> <MOLECULAR_WEIGHT>
300.483

> <EXACT_MASS>
300.266445019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41787529405648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxyoctadecanoic acid

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
6.274654187

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148890034412

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255557640559995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528712514443

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
87.7778

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-2-hydroxystearic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109683

> <GENERIC_NAME>
2-Hydroxystearic acid

$$$$