TP2
  Mrv0541 02231217122D          

 22 23  0  0  0  0            999 V2000
   -3.6717   -0.9678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -1.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -1.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6543   -1.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -0.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -0.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -2.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -0.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -0.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  5  1  6  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  1  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03818

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1

> <INCHI_KEY>
NWUYDTGYTUQMDG-CYBMUJFWSA-N

> <FORMULA>
C14H20N2O3S2

> <MOLECULAR_WEIGHT>
328.45

> <EXACT_MASS>
328.091533896

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000847646916398607

> <JCHEM_AVERAGE_POLARIZABILITY>
34.26991786679401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(4-methylbenzenesulfonyl)-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.4578805449999992

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.992161016081418

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.07142193902233

> <JCHEM_PKA_STRONGEST_BASIC>
-4.306952715155069

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
85.61519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03818

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03085

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[Tosyl-D-Prolinyl]Amino-Ethanethiol

$$$$