53V
  Mrv0541 02241213142D          

 30 32  0  0  0  0            999 V2000
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   -1.3382    2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -2.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.8423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8052   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6237   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3382   -3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -3.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -3.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -2.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -0.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -0.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
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  1 29  1  0  0  0  0
  2 21  1  0  0  0  0
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  3 28  2  0  0  0  0
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  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
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 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07144

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(C#CC1=C(N)N=C(N)N=C1C)C1=CC(OC)=CC(=C1)C1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1

> <INCHI_KEY>
XZXVRKHUCSXVBM-AWEZNQCLSA-N

> <FORMULA>
C24H26N4O

> <MOLECULAR_WEIGHT>
386.4894

> <EXACT_MASS>
386.210661474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9505241566907773

> <JCHEM_AVERAGE_POLARIZABILITY>
44.560714697412756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.165551261999999

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.613417893175882

> <JCHEM_PKA_STRONGEST_BASIC>
7.287590596177919

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
118.5736

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07144

> <DRUG_GROUPS>
experimental

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

$$$$