85466
  -OEChem-10051720253D

 30 32  0     0  0  0  0  0  0999 V2000
    0.0115   -2.6716   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.6714   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -2.7582    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    2.7575    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -2.8076    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    2.8083   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.6984   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    0.6981    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -1.4475   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.4474   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872   -1.3962    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    1.3968    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -1.3967   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    1.3962    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -0.6962    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    0.6972    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -0.6971    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.6964    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454   -1.2230    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    1.2243    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.2230    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    1.2313    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -3.3767    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -3.2581    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    3.3769    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    3.2593    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -3.0342    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    3.1527    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03924

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$