Mrv1572004191603152D          

 27 27  0  0  0  0            999 V2000
   -6.9964    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2820    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    7.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309    7.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    6.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    4.8202    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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011441

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC1=NCCN1CCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3/b10-9+

> <INCHI_KEY>
WGTDLPBPQKAPMN-MDZDMXLPSA-N

> <FORMULA>
C22H42N2O

> <MOLECULAR_WEIGHT>
350.591

> <EXACT_MASS>
350.32971398

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.063202425886985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(8E)-heptadec-8-en-1-yl]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-ol

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
5.948318592333335

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.577071797538299

> <JCHEM_PKA_STRONGEST_BASIC>
9.999720238054637

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
110.69289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amine 220

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Imidazole-1-ethanol, 2-(heptadecenyl)-4,5-dihydro-

> <CAS>
27136-73-8

$$$$