10850461
  -OEChem-10271711053D

 35 38  0     0  0  0  0  0  0999 V2000
   -1.6096   -2.7508   -1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.5616    1.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    0.9574   -0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    1.1832    0.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -1.8439   -0.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    1.1805    0.9202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    2.4180   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    2.9549   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    2.9191   -1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    0.3725    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    0.3749    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -0.9298   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -0.9636    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.4195    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -1.8840   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.8063    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -0.6029    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -1.4732    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -2.8623   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    0.6589    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.6574    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    3.0341    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    3.9204   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    2.2721   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    2.2028   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    3.8586   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    2.1510    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -2.6681   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -0.9359    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -2.5138    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -3.0933   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -3.5329    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -3.0982    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367    1.3568    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872   -1.0392    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00075

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(O)=NC2=C1N=C(O)C1=C(N=CC=C1)N2C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c1-8-7-11(20)17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,17,20)(H,18,21)

> <INCHI_KEY>
LFZSOJABLBVGRJ-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O2

> <MOLECULAR_WEIGHT>
282.2973

> <EXACT_MASS>
282.111675712

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.990779123266865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5,10-diol

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
3.5063916573333334

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.770706300698404

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.242062918743473

> <JCHEM_PKA_STRONGEST_BASIC>
1.6455362310144381

> <JCHEM_POLAR_SURFACE_AREA>
81.84

> <JCHEM_REFRACTIVITY>
80.5315

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$