Mrv0541 02241215392D          

 15 16  0  0  0  0            999 V2000
   -1.4843   -1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    2.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024377

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2CCC(C)(C=C)N2C(=N)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O/c1-4-11(3)6-5-8-7(2)9(15)13-10(12)14(8)11/h4,7-8H,1,5-6H2,2-3H3,(H2,12,13,15)

> <INCHI_KEY>
JICZMZVYTMAXGX-UHFFFAOYSA-N

> <FORMULA>
C11H17N3O

> <MOLECULAR_WEIGHT>
207.2722

> <EXACT_MASS>
207.137162181

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.359764357844703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-1-imino-4,7-dimethyl-octahydropyrrolo[1,2-c]pyrimidin-3-one

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.2526742243333329

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.322490970669996

> <JCHEM_PKA_STRONGEST_BASIC>
4.013220064378515

> <JCHEM_POLAR_SURFACE_AREA>
56.190000000000005

> <JCHEM_REFRACTIVITY>
68.76899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-1-imino-4,7-dimethyl-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Arenaine

> <CAS>
35471-10-4

$$$$