83958
  -OEChem-03032312293D

 47 50  0     1  0  0  0  0  0999 V2000
   -5.4657    0.9834    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    2.8403    0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -2.6032    0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    0.4851   -1.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -1.2119   -2.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -2.2486    0.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    3.0228   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -2.0605    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    0.3557    0.5659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0167   -0.8958    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    1.3352    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.6216    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    0.6833    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -0.6996    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    1.4956    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.2515    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    0.0067   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.9386    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -0.4354    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -1.0401    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    1.8146   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -0.9579   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -0.1656    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    1.2120   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -0.7251   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    2.0306   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    0.0941   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    1.4691   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -2.8502   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -1.5895    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818   -0.5898    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    1.8640    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384    2.1105   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -2.1589   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -2.3625    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150    0.3010    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342   -0.5286   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096   -1.9164   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    3.2724   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -3.0620    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    3.1054   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -0.3315   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    2.1047   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -1.6722   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -2.6221   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -3.9038   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -2.6816   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 36  1  0  0  0  0
  2 15  1  0  0  0  0
  2 39  1  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4 17  2  0  0  0  0
  5 22  1  0  0  0  0
  5 44  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 25  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03627

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(CC3)C(=O)CO)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,22,24,26,28H,5-8H2,1H3/t21-/m1/s1

> <INCHI_KEY>
QHGFPRZWWKUHKF-OAQYLSRUSA-N

> <FORMULA>
C21H18O8

> <MOLECULAR_WEIGHT>
398.367

> <EXACT_MASS>
398.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.059799864796656416

> <JCHEM_AVERAGE_POLARIZABILITY>
39.82681576895221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <JCHEM_LOGP>
2.737947778666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.998511309488261

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.2121111117219

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329820612072958

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
102.1054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$