Mrv1652306031607162D          

 19 20  0  0  0  0            999 V2000
   -1.8659    0.0165    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
    1.3556   -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
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    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
   -0.6284   -0.6979    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
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    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   -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
   -3.1034   -2.1269    0.0000 O   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
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  1  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  2  0  0  0  0
 19 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043786

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(CCO)C1=NC2=C(N1C)C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h17H,5-6H2,1-4H3

> <INCHI_KEY>
ZGNRRVAPHPANFI-UHFFFAOYSA-N

> <FORMULA>
C11H17N5O3

> <MOLECULAR_WEIGHT>
267.289

> <EXACT_MASS>
267.133139427

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.609011635110598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2-hydroxyethyl)(methyl)amino]-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.4434537399999999

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.574864189117513

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6881989742537337

> <JCHEM_POLAR_SURFACE_AREA>
81.91

> <JCHEM_REFRACTIVITY>
70.02539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cafaminol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cafaminol

> <CAS>
30924-31-3

$$$$