TST
  Mrv0541 02231217212D          

 29 30  0  0  0  0            999 V2000
    1.6010   -0.5816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.5816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.1329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1885    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    1.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.5618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6010    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    2.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    2.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -0.5816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -1.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    0.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    1.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5 28  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  1  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04012

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1

> <INCHI_KEY>
GFEHACHKMVZGNQ-HOTGVXAUSA-N

> <FORMULA>
C18H26N2O5S2

> <MOLECULAR_WEIGHT>
414.539

> <EXACT_MASS>
414.128313332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997639107247753

> <JCHEM_AVERAGE_POLARIZABILITY>
41.180076234545396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-methyl-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}pentanoic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.3087396276666663

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.084792122217149

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3746897965390183

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9175628823424775

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
105.2115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04012

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03124

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine

$$$$