9861547
  -OEChem-10051720533D

 37 38  0     1  0  0  0  0  0999 V2000
   -2.3863   -1.2462    0.0696 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955    1.4050    1.3410 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -2.3170   -0.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.3068    1.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -0.6789   -0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    0.2462   -0.5736 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7812    1.7053   -0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3163    0.4026   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    2.5174   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    1.4837    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -1.0760   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -1.1427    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -0.8794   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -1.0083    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -0.7450   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.8095   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.1082    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    0.5797    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482    1.1451    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    1.8330   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435    2.2086   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -0.4632   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432    0.4929   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    3.3449    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    2.9450   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    1.7982   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    1.3337    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    0.6665    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -1.3046    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374   -0.8291   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -1.0927    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -0.5905   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.6305    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985   -0.9077    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    2.1010    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3144    2.7516   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1511    1.1956   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06943

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BLIQFUCBRCDFAI-ZDUSSCGKSA-N/SDF?record_type=3d

> <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

$$$$