53R
  Mrv0541 02241213132D          

 28 30  0  0  0  0            999 V2000
    3.2396   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -1.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    1.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.7606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3327   -1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    0.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    1.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    1.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    1.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -1.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07140

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(C#CC1=C(C)N=C(N)N=C1N)C1=CC(OC)=CC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1

> <INCHI_KEY>
JPENSYBRTSIYGO-AWEZNQCLSA-N

> <FORMULA>
C22H22N4O

> <MOLECULAR_WEIGHT>
358.4363

> <EXACT_MASS>
358.179361346

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9505241566909414

> <JCHEM_AVERAGE_POLARIZABILITY>
40.69234285490829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3R)-3-{5-methoxy-[1,1'-biphenyl]-3-yl}but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.138708483333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.61341789318637

> <JCHEM_PKA_STRONGEST_BASIC>
7.287590596179434

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
108.4912

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07140

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

$$$$