1504717
  -OEChem-10051721163D

 32 33  0     0  0  0  0  0  0999 V2000
    2.6596   -1.3751    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -1.2571   -0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    3.5871    0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.2531    0.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    0.0195   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    0.0457   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    1.3423   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -1.2224   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -1.1718   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    2.4890    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    2.4737   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -2.4184   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -2.3934   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    1.2139    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    1.4575   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -2.7095    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -1.3339    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    3.4472   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -3.4171   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -3.3279   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    0.7600   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    0.7082    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    2.2288    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    2.4963   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    1.1850    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    0.8941   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -3.2229   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -3.2765    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513   -2.6315    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   -0.7823    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -2.3846    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -0.9351    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08228

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C2N(C)C(=O)C=C(C)C2=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3

> <INCHI_KEY>
FTGZPMFPUDKJBX-UHFFFAOYSA-N

> <FORMULA>
C13H15NO3

> <MOLECULAR_WEIGHT>
233.2631

> <EXACT_MASS>
233.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.164813338170812e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
24.626311583102325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8-dimethoxy-1,4-dimethyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.445260484

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4996278301766581

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
65.60350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$