53S
  Mrv0541 02241213132D          

 29 31  0  0  0  0            999 V2000
    1.0333   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    4.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -0.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -0.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7478    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -3.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -4.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -5.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -2.6004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 29  1  6  0  0  0
 20 21  3  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07141

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1

> <INCHI_KEY>
QVXYJVHNRPNRJL-HNNXBMFYSA-N

> <FORMULA>
C23H24N4O

> <MOLECULAR_WEIGHT>
372.4629

> <EXACT_MASS>
372.19501141

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9505241566909415

> <JCHEM_AVERAGE_POLARIZABILITY>
43.05940418953446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.652129872666667

> <ALOGPS_LOGS>
-5.14

> <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>
113.53240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07141

> <DRUG_GROUPS>
experimental

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

$$$$