283
  Mrv0541 02241213052D          

 21 22  0  0  0  0            999 V2000
    1.4933   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    0.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    1.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    0.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -0.6310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -0.8859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -1.6705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0386   -2.3380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -2.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3  4  2  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 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  1  0  0  0
 18 21  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06943

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(S)CCN(C1)S(=O)(=O)C1=CC=C(OCC#CC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1

> <INCHI_KEY>
BLIQFUCBRCDFAI-ZDUSSCGKSA-N

> <FORMULA>
C14H17NO3S2

> <MOLECULAR_WEIGHT>
311.42

> <EXACT_MASS>
311.064984795

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012140529312176457

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65502364148746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-[4-(but-2-yn-1-yloxy)benzenesulfonyl]pyrrolidine-3-thiol

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.2612081459999995

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.915234800910024

> <JCHEM_PKA_STRONGEST_BASIC>
-4.925764351783261

> <JCHEM_POLAR_SURFACE_AREA>
46.61000000000001

> <JCHEM_REFRACTIVITY>
82.56720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06943

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol

$$$$