5281701
  -OEChem-02092011453D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.5055   -0.7404    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863    1.8451   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    2.9183   -0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479   -2.8382    0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -2.5245   -0.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    1.8867    0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173   -0.5535    0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.6071   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.3948   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -0.6132    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.1463   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    1.8149   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    1.6250   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    0.6774   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -1.7734    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    1.1407    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -1.0843   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -1.7076    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -0.4848    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -1.3189   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    0.9062    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -0.3236    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    2.5088   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -2.7271    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    2.0994    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -1.8711   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438   -0.4322    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    2.5799   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -2.6101    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   -2.5125   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    2.6671    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558    0.2452    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08230

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H

> <INCHI_KEY>
ARSRJFRKVXALTF-UHFFFAOYSA-N

> <FORMULA>
C15H10O7

> <MOLECULAR_WEIGHT>
302.2357

> <EXACT_MASS>
302.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8827130597628343

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66278959352549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.099558490333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9294892866289155

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5689235333683555

> <JCHEM_PKA_STRONGEST_BASIC>
-5.38353625790998

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
76.87570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$