ZY6
  Mrv0541 02241214182D          

 24 27  0  0  0  0            999 V2000
    1.4459   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -2.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -1.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    1.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    1.2258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4119    1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    1.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 24  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08774

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CN)CN(CCO1)C1=C(C=NC2=C1C=NN2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1

> <INCHI_KEY>
YBRZCAKSBYWZTC-ZDUSSCGKSA-N

> <FORMULA>
C17H19N5O

> <MOLECULAR_WEIGHT>
309.3657

> <EXACT_MASS>
309.158960255

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7966169867399773

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89097122152544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S)-4-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.9627693430163518

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.167585903926586

> <JCHEM_PKA_STRONGEST_BASIC>
9.054760210795042

> <JCHEM_POLAR_SURFACE_AREA>
80.06

> <JCHEM_REFRACTIVITY>
90.12809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08774

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

$$$$