4MR
  Mrv0541 02241213122D          

 34 38  0  0  0  0            999 V2000
    2.7123   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -3.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -3.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -3.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -2.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    2.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    2.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    2.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    3.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    1.7166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    1.0846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    0.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    1.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.1204    0.0000 N   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  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07117

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC(=O)C(N2CCN(CC2)C2=NC=CC=N2)(C(=O)N1)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)

> <INCHI_KEY>
FMKQJGOROFNCGM-UHFFFAOYSA-N

> <FORMULA>
C24H22N6O4

> <MOLECULAR_WEIGHT>
458.4693

> <EXACT_MASS>
458.170253222

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6797046154589758

> <JCHEM_AVERAGE_POLARIZABILITY>
46.22523102571324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-phenoxyphenyl)-5-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.516778665333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.32698927900372

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.674638144281128

> <JCHEM_PKA_STRONGEST_BASIC>
3.1513855419492205

> <JCHEM_POLAR_SURFACE_AREA>
116.75999999999999

> <JCHEM_REFRACTIVITY>
123.01679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07117

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE

$$$$