GT9
  Mrv0541 02241213412D          

 17 16  0  0  0  0            999 V2000
    3.4833    1.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    0.2377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7688   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    0.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -0.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776    0.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  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
M  END
> <DATABASE_ID>
DB07849

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1

> <INCHI_KEY>
NYQGIUKEPYHDNY-NSHDSACASA-N

> <FORMULA>
C12H25NO2S

> <MOLECULAR_WEIGHT>
247.397

> <EXACT_MASS>
247.160599739

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007123192495266828

> <JCHEM_AVERAGE_POLARIZABILITY>
30.629397008730336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-(nonylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.0384411575510633

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5105572613764866

> <JCHEM_PKA_STRONGEST_BASIC>
9.142244542297542

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
69.8024

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07849

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-NONYL-CYSTEINE

$$$$