S1H
  Mrv0541 02231217072D          

 27 26  0  0  0  0            999 V2000
   -6.3963    0.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435    0.1479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0301   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7695    0.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    0.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773   -1.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -0.1265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121    0.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668    0.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 27  1  6  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03692

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(COS(=O)(=O)CCCCCCCCCCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/t18-/m0/s1

> <INCHI_KEY>
NKAIXQDVYXAWPS-SFHVURJKSA-N

> <FORMULA>
C19H39NO5S

> <MOLECULAR_WEIGHT>
393.582

> <EXACT_MASS>
393.254894053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.026426117094473955

> <JCHEM_AVERAGE_POLARIZABILITY>
47.225555028110286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(hexadecane-1-sulfonyl)oxy]propanoic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.859305201850364

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5366435341111748

> <JCHEM_PKA_STRONGEST_BASIC>
8.56628116922941

> <JCHEM_POLAR_SURFACE_AREA>
106.69

> <JCHEM_REFRACTIVITY>
104.00289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03692

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Hexadecanosulfonyl-O-L-Serine

$$$$