MNY
  Mrv0541 02231217172D          

 20 22  0  0  0  0            999 V2000
    1.5243   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    1.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -1.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -1.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    1.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03924

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(N)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H,15-16H2

> <INCHI_KEY>
QVEMRPAUHFWHRV-UHFFFAOYSA-N

> <FORMULA>
C14H10N2O4

> <MOLECULAR_WEIGHT>
270.2402

> <EXACT_MASS>
270.064056818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03485618360281015

> <JCHEM_AVERAGE_POLARIZABILITY>
25.969355693857437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diamino-5,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
3.253723523333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.241900670597019

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.45445351441894

> <JCHEM_PKA_STRONGEST_BASIC>
3.3349651768914823

> <JCHEM_POLAR_SURFACE_AREA>
126.64

> <JCHEM_REFRACTIVITY>
74.51360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03924

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02206

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone

$$$$