C27
  Mrv0541 02241213292D          

 26 28  0  0  0  0            999 V2000
    3.5186    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    1.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    0.5407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9524    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    1.1727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    1.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  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
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07519

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1)C1=CC(CC[C@]2(C)CC(=O)N(C)C(N)=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1

> <INCHI_KEY>
VDFBMQAUECXNKR-OAQYLSRUSA-N

> <FORMULA>
C21H25N3O2

> <MOLECULAR_WEIGHT>
351.4421

> <EXACT_MASS>
351.194677059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3806539991954488

> <JCHEM_AVERAGE_POLARIZABILITY>
39.610404539016784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-2-amino-6-(2-{3'-methoxy-[1,1'-biphenyl]-3-yl}ethyl)-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.367897336333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.172722267183804

> <JCHEM_PKA_STRONGEST_BASIC>
6.788597197451449

> <JCHEM_POLAR_SURFACE_AREA>
67.92

> <JCHEM_REFRACTIVITY>
102.6978

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07519

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one

$$$$