Mrv1572004221603172D          

 29 31  0  0  0  0            999 V2000
   -3.3069    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    4.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    3.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    4.1371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 11  2  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  2  0  0  0  0
 27 18  2  0  0  0  0
 28 10  1  0  0  0  0
 28 17  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016701

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2=C(N(CCOC(=O)C(C)(C)OC3=CC=C(Cl)C=C3)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3

> <INCHI_KEY>
KYAKGJDISSNVPZ-UHFFFAOYSA-N

> <FORMULA>
C19H21ClN4O5

> <MOLECULAR_WEIGHT>
420.85

> <EXACT_MASS>
420.1200475

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.23162362427041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.3278561843333327

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9709546755377664

> <JCHEM_POLAR_SURFACE_AREA>
93.97000000000001

> <JCHEM_REFRACTIVITY>
105.24909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
theofibrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Etofylline clofibrate

> <CAS>
54504-70-0

$$$$