10978907
  -OEChem-10271711053D

 35 38  0     0  0  0  0  0  0999 V2000
    1.1631    2.8432   -1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867    0.1136    0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -1.0114   -0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    1.6960   -0.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -1.6117    0.5726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.8448    0.8806 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -2.4797   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -2.9572   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -3.1796   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -0.6395    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -0.2179    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.6351   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.1402   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    0.8839    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    1.9165   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    1.8462    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -0.1016    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -1.3310    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -0.1380    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    2.2304   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    1.2074    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -3.0174    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -3.8167   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -2.2451   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -2.6030   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -4.1875   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    2.4331   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    2.9101    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -2.1585    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    2.3274   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272    2.4263    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    3.0433    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -0.7079    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009    1.7449    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    0.7452    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  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 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01715

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2N=C(O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1O

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

> <INCHI_KEY>
DANIONWINZEYME-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O2

> <MOLECULAR_WEIGHT>
282.2973

> <EXACT_MASS>
282.111675712

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.890433675324317

> <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-6,10-diol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.570112089699154

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.995066671061567

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.294089715020364

> <JCHEM_PKA_STRONGEST_BASIC>
3.4189256020684162

> <JCHEM_POLAR_SURFACE_AREA>
81.84

> <JCHEM_REFRACTIVITY>
80.218

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-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-6,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$