10755325
  -OEChem-10271711053D

 35 38  0     0  0  0  0  0  0999 V2000
    0.9395    2.5923   -1.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    1.1321    0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -1.0909   -0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    1.7378   -0.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -1.3436    0.7866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -1.2263    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -2.5845   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -3.2448   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -3.2322   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -0.5184    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -0.4658    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    0.8086   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.8585   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    1.2615    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    1.7537   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    1.3949    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576    0.4230    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.8688    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -0.6805    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.6240    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    2.6695   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -3.0811    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -2.6286   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -4.1824   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -4.1625   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -2.6205   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    2.5524   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    2.4298   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616    0.7504    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -1.5864    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -1.3519    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    2.8506   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477    2.8780    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686    3.3877    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    2.0638    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 20  1  0  0  0  0
  2 35  1  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 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  2  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  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  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01714

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2N=C(O)C3=C(N=CC(O)=C3)N(C3CC3)C2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c1-8-4-5-16-14-12(8)18-15(21)11-6-10(20)7-17-13(11)19(14)9-2-3-9/h4-7,9,20H,2-3H2,1H3,(H,18,21)

> <INCHI_KEY>
DZPVEPLRIKDBFC-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O2

> <MOLECULAR_WEIGHT>
282.2973

> <EXACT_MASS>
282.111675712

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.007918095808108

> <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),3,5,7,9,12,14-heptaene-10,13-diol

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.415635772011293

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.159693322465616

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.776115099679182

> <JCHEM_PKA_STRONGEST_BASIC>
4.285138878659104

> <JCHEM_POLAR_SURFACE_AREA>
81.84

> <JCHEM_REFRACTIVITY>
80.218

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene-10,13-diol

> <JCHEM_VEBER_RULE>
0

$$$$