10205
  -OEChem-10112214193D

 22 23  0     0  0  0  0  0  0999 V2000
   -2.7140   -1.5937    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    2.0457    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -2.7154   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    0.8806   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -0.3563   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -0.3151    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    0.9597   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -1.6054    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -0.4166    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -1.4925    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    2.0601   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    0.7614    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    1.9972   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -0.2097   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -2.4261    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    3.0362   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    0.7241    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    2.9131   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -1.1936   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    0.3280    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    0.3281   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -2.3471    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17048

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=O)C2=C(O)C=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

> <INCHI_KEY>
VCMMXZQDRFWYSE-UHFFFAOYSA-N

> <FORMULA>
C11H8O3

> <MOLECULAR_WEIGHT>
188.182

> <EXACT_MASS>
188.047344118

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.049663306476389044

> <JCHEM_AVERAGE_POLARIZABILITY>
18.52527198823575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.236303118333333

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.281841867590368

> <JCHEM_PKA_STRONGEST_BASIC>
-5.639359188090946

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
52.521200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$