9543424
  -OEChem-10051720043D

 19 18  0     1  0  0  0  0  0999 V2000
   -0.5833   -0.2800    0.4295 S   0  0  1  0  0  0  0  0  0  0  0  0
    4.6194   -0.2272    0.2587 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -1.6215   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.8511   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    0.4839   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.4950    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -0.2285   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.1676   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038    0.3596    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    1.8684    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749    0.8049   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577    0.4287   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    1.5390   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.5340    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -1.2809   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881    0.1381   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -0.2090    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    1.4092    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -0.0850    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02895

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
S\C=C\C[S@](=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1

> <INCHI_KEY>
HSVQDVSVQIMRSS-CDAZIORVSA-N

> <FORMULA>
C6H10OS2

> <MOLECULAR_WEIGHT>
162.273

> <EXACT_MASS>
162.017306322

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0422006997570069

> <JCHEM_AVERAGE_POLARIZABILITY>
17.724794291852774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-3-[(R)-prop-2-ene-1-sulfinyl]prop-1-ene-1-thiol

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.2054093536666668

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.467103883953012

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.355954862796446

> <JCHEM_PKA_STRONGEST_BASIC>
-8.104666609293346

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.19330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$