53T
  Mrv0541 02241213132D          

 30 32  0  0  0  0            999 V2000
    1.9059    2.9522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -0.7603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9059   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -3.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -3.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    2.9522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    4.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -0.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  3  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5 26  1  0  0  0  0
  5 30  1  1  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
  9 27  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 26  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
M  END
> <DATABASE_ID>
DB07142

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1

> <INCHI_KEY>
ATFDKOLABYIYCC-INIZCTEOSA-N

> <FORMULA>
C24H26N4O

> <MOLECULAR_WEIGHT>
386.4894

> <EXACT_MASS>
386.210661474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9505241566909414

> <JCHEM_AVERAGE_POLARIZABILITY>
45.18314084877903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.165551261999999

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.613417893186355

> <JCHEM_PKA_STRONGEST_BASIC>
7.287590596179434

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
118.57359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07142

> <DRUG_GROUPS>
experimental

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

$$$$