SPH
  Mrv0541 02231216462D          

 23 22  0  0  0  0            999 V2000
   -4.1094    1.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    2.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094    1.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8239    0.6117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    0.6117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6805    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151    1.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    1.1956    0.0000 H   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
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 22  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 23  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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>
DB03203

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m1/s1

> <INCHI_KEY>
InChIKey=WWUZIQQURGPMPG-BXDGKWANSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36180412588227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
299.282429433

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H37NO2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.5665800486666654

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
299.4919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.19039459699287

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.116140546669914

> <JCHEM_PKA_STRONGEST_BASIC>
9.234294901231742

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
91.892

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sphingosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03203

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sphingosine

$$$$