Mrv1652309032023592D          

 21 20  0  0  0  0            999 V2000
10011.267010007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.551410007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10007.691510007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.975810007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.258010007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.980310007.8977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10012.695910007.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.409310007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10012.695910006.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10011.980310008.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021924

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1

> <INCHI_KEY>
OTKJDMGTUTTYMP-ZWKOTPCHSA-N

> <FORMULA>
C18H39NO2

> <MOLECULAR_WEIGHT>
301.5078

> <EXACT_MASS>
301.298079497

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
40.67780377159129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-2-aminooctadecane-1,3-diol

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.772594245333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.262227395125855

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419876288941946

> <JCHEM_PKA_STRONGEST_BASIC>
9.287692505029561

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
90.92939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sphinganine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021924

> <GENERIC_NAME>
Sphinganine

$$$$