78165
  -OEChem-02212013223D

 25 25  0     0  0  0  0  0  0999 V2000
   -2.9458    0.0503   -0.0616 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -0.3649   -0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812   -1.2835    0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.0339   -1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    1.1989    0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.2862    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -1.0380   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    1.3015   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    0.6241   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -1.3632    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    0.9212    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -0.3666    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    0.6636   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    1.6261    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.0643   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -1.8353    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    2.2814    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    1.3841   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.4433    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -2.3222   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    1.6443   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    0.9189    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -0.3951    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -1.3761    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -2.1145    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03814

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)CCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

> <INCHI_KEY>
SXGZJKUKBWWHRA-UHFFFAOYSA-N

> <FORMULA>
C6H13NO4S

> <MOLECULAR_WEIGHT>
195.237

> <EXACT_MASS>
195.056528599

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05061367552830749

> <JCHEM_AVERAGE_POLARIZABILITY>
18.669154713312654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-sulfonatoethyl)morpholin-4-ium

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-2.485973910914979

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5187937803675096

> <JCHEM_PKA_STRONGEST_BASIC>
6.510821105190105

> <JCHEM_POLAR_SURFACE_AREA>
70.86999999999999

> <JCHEM_REFRACTIVITY>
53.644100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-sulfonatoethyl)morpholin-4-ium

> <JCHEM_VEBER_RULE>
0

$$$$