Mrv1652303201818472D          

 21 20  0  0  0  0            999 V2000
 9993.4431 9996.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7287 9996.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0140 9996.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2993 9996.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5847 9996.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8681 9996.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5847 9997.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2993 9995.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1577 9996.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8724 9996.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5871 9996.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3016 9996.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0170 9996.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7303 9996.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4458 9996.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1591 9996.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8744 9996.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5897 9996.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3032 9996.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0185 9996.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7359 9996.0713    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  0  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>
NP0170666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC(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)

> <INCHI_KEY>
KIHBGTRZFAVZRV-UHFFFAOYSA-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>
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>
α-hydroxystearic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0170666

> <GENERIC_NAME>
α-hydroxystearic acid

$$$$