5005498
  -OEChem-10051720263D

 33 36  0     0  0  0  0  0  0999 V2000
   -1.1628    3.4875    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419   -0.3452    0.1499 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0286    1.5458   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.6977    0.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    1.8154    0.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    0.3515   -0.1177 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1044    0.4167   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -0.6229   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -0.0461   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -1.3749    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    1.7465   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.6288   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981    0.5226    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.5354   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    2.3970    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -2.1541    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -1.8414   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.2305    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -1.5553    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    0.4073    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -1.9261   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -0.8028   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    2.4122   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    1.6651   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -2.6000    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    1.5702   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -3.1862    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448    2.4270    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -2.7466   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -2.1655    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    1.2747    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -2.8720   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256   -0.8643    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
DB04014

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$