3885
  -OEChem-10051722373D

 32 34  0     0  0  0  0  0  0999 V2000
    1.5323   -1.1790    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    3.2692   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    2.3116   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -0.7384   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.6126    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    1.6703    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    1.0963    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.2283    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837   -1.8063    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -0.6983   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -0.7854    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    2.0562    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    0.0578   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    1.5148   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -2.1721    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -0.4565   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -2.6907    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -1.8338   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    0.9606    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    0.4928    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.0678   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    2.5064    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   -2.7911    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -1.5665    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -1.9074    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.4001   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -1.6824   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -0.0064   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -2.8781    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    0.1993   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -3.7658    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663   -2.2385   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11948

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CCC2=C(O1)C1=CC=CC=C1C(=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3

> <INCHI_KEY>
QZPQTZZNNJUOLS-UHFFFAOYSA-N

> <FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.274

> <EXACT_MASS>
242.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.647652145475725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-2H,3H,4H,5H,6H-naphtho[1,2-b]pyran-5,6-dione

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.629317615333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8851459719292745

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
69.09200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-lapachone

> <JCHEM_VEBER_RULE>
0

$$$$