4628
  -OEChem-10061700263D

 30 32  0     0  0  0  0  0  0999 V2000
   -4.0523    0.6245    0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -1.7335   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -2.4292   -0.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -1.9272    0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    0.0412   -0.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    1.5661    0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.7231    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -0.6777   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817    1.2038    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    2.9988    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    0.3086    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182   -1.0351   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -1.5643   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    1.0180    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -1.2320   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.2750    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -0.6750   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    3.7340   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430   -0.6691   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    2.2521    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    3.2278    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    3.4105    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -2.6298   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    1.7638    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776   -0.6511   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853   -0.8930    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    3.5805   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    3.3933   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    4.8092   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124   -2.2282    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13627

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)

> <INCHI_KEY>
KYGZCKSPAKDVKC-UHFFFAOYSA-N

> <FORMULA>
C13H11NO5

> <MOLECULAR_WEIGHT>
261.2301

> <EXACT_MASS>
261.063722467

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9761580373523456

> <JCHEM_AVERAGE_POLARIZABILITY>
25.521231313748117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.3531468610000004

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.387821869089949

> <JCHEM_PKA_STRONGEST_BASIC>
-4.282722549605604

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
65.84330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$