4290313
  -OEChem-10051721013D

 26 25  0     0  0  0  0  0  0999 V2000
   -0.3615   -0.6054   -0.0126 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -1.3193    1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115   -1.3305   -1.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -0.4117    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    1.6134   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655    0.5833   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -0.0902    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    0.3960   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566    0.9400   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -0.4414   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217    0.2727    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.3930   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    1.2024   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    1.2121    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277   -0.7546   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -0.7230    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    1.0387    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.0328   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    1.5521   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    1.6165    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -1.0643   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -1.1020    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335   -0.3202    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136    1.0281    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6686   -0.3889   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    0.1047    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07387

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCS(=O)(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)

> <INCHI_KEY>
GSHVAQAKBLEIEY-UHFFFAOYSA-N

> <FORMULA>
C7H14O4S

> <MOLECULAR_WEIGHT>
194.249

> <EXACT_MASS>
194.061279626

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990410614531359

> <JCHEM_AVERAGE_POLARIZABILITY>
19.78632347853825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(butane-1-sulfonyl)propanoic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.04230175133333364

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.98220743802793

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
45.02460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$