Mrv1572004271601032D          

 27 26  0  0  1  0            999 V2000
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -2.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7612   -2.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0467   -1.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -1.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  1  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  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 19 21  1  1  0  0  0
 22 18  1  0  0  0  0
 20 23  1  6  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 19 26  1  1  0  0  0
 20 27  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM041402

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCCCCCCC)=C(/[H])[C@@]([H])(O)[C@]([H])(CO)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16-/t19-,20+/m0/s1

> <INCHI_KEY>
YRXOQXUDKDCXME-SPMIMHQFSA-N

> <FORMULA>
C20H41NO2

> <MOLECULAR_WEIGHT>
327.553

> <EXACT_MASS>
327.313729564

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
42.85255756060409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4Z)-2-(dimethylamino)octadec-4-ene-1,3-diol

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.382208379666666

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.17615004683628

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.102716919598699

> <JCHEM_PKA_STRONGEST_BASIC>
8.908557139625296

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
101.96129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4Z)-2-(dimethylamino)octadec-4-ene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Adenosine thiamine triphosphate

> <CAS>
30632-11-2

$$$$