ATU
  Mrv0541 02231217212D          

 22 25  0  0  0  0            999 V2000
    1.7699   -1.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -2.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    0.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -0.4588    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -0.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
> <DATABASE_ID>
DB04014

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CC2=C(NC3=C2CC(=O)NC2=C3C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)

> <INCHI_KEY>
OLUKILHGKRVDCT-UHFFFAOYSA-N

> <FORMULA>
C16H11N3O3

> <MOLECULAR_WEIGHT>
293.2768

> <EXACT_MASS>
293.080041233

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.834817547229475e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
29.72116594954112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.678022855

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.038256763327594

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.11107640204405

> <JCHEM_PKA_STRONGEST_BASIC>
-5.148996563388863

> <JCHEM_POLAR_SURFACE_AREA>
88.03

> <JCHEM_REFRACTIVITY>
82.00559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04014

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00590

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alsterpaullone

$$$$