Mrv0541 02271200292D          

 23 22  0  0  1  0            999 V2000
    6.1756   -4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901   -4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191   -4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756   -5.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901   -5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -5.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191   -5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335   -5.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7480   -5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625   -5.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1770   -5.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8915   -5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6059   -5.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3204   -5.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0349   -5.8290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7494   -5.4165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0349   -6.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638   -5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7494   -4.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4639   -4.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0349   -4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1783   -5.4166    0.0000 O   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  1  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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  6  0  0  0
 19 17  1  0  0  0  0
 17 20  1  1  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC\C=C\[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-YIVRLKKSSA-N

> <FORMULA>
C20H41NO2

> <MOLECULAR_WEIGHT>
327.545

> <EXACT_MASS>
327.313729561

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.619629102598935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4E)-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>
101.96129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethylsphingosine

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0225469

> <GENERIC_NAME>
n,n-dimethylsphingosine

$$$$