HYQ
  Mrv0541 02231217512D          

 30 34  0  0  0  0            999 V2000
   -1.5168   -0.4813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6974   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -1.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    0.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    0.8194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4277    0.1997    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1475    1.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    0.3277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4080    0.6140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2118    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -0.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1256    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -1.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    0.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    0.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -0.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  1 27  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  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
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  6  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 29  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  1  0  0  0
 25 26  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
DB04709

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@]1([H])CC[C@@]2([H])CC1)C1=CC=C(C2=CC=CC=C12)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11-,12+,17-,18+

> <INCHI_KEY>
DEJXHCDDTLTVNB-FRVJLOGJSA-N

> <FORMULA>
C20H18N2O4

> <MOLECULAR_WEIGHT>
350.3679

> <EXACT_MASS>
350.126657074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.970100236874761e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
35.7128716034005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,6R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.0^{2,6}]undecane-3,5-dione

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.4393201733333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.901505881747184

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0411712926439896

> <JCHEM_POLAR_SURFACE_AREA>
80.52

> <JCHEM_REFRACTIVITY>
93.5702

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04709

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE

$$$$