C15
  Mrv0541 02231216212D          

 22 21  0  0  0  0            999 V2000
    4.6732    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -5.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -4.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -0.2749    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0794   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -4.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -1.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    1.7462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    2.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    1.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    1.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  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
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB02643

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)CCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1

> <INCHI_KEY>
IZWSFJTYBVKZNK-UHFFFAOYSA-O

> <FORMULA>
C17H38NO3S

> <MOLECULAR_WEIGHT>
336.554

> <EXACT_MASS>
336.257239777

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5839243250326263e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88533526832868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyldimethyl(3-sulfopropyl)azanium

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.011468371805078592

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8002655638916858

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
106.13499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02643

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00799

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate

$$$$