Mrv0541 02231218172D          
 
 24 22  0  0  0  0            999 V2000
   11.3365   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6234   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7663   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5922   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3054   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0185   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7352   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4447   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -9.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578   -8.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1579   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8710   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5840   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2972   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956  -11.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102  -11.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8249  -11.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396  -11.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06689

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCO.CCCCCCCC\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9-;

> <INCHI_KEY>
KGWDUNBJIMUFAP-KVVVOXFISA-N

> <FORMULA>
C20H41NO3

> <MOLECULAR_WEIGHT>
343.5444

> <EXACT_MASS>
343.308644183

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.990362564166792

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09236676605756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-octadec-9-enoic acid; 2-aminoethan-1-ol

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06689

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethanolamine oleate

> <SYNONYMS>
Ethamolin; Ethanolamine oleate; Monoethanolamine oleate; Monoethanolamini oleas; Oldamin; Oleate de monoethanolamine; Oleato de monoetanolaminio

> <PRODUCTS>
Ethamolin; Ethanolamine Oleate Inj 50mg/ml

> <INTERNATIONAL_BRANDS>
Monolate; Moramin; Neosclerol; Oldamin; Varicetin

$$$$