Mrv1572004221603562D          

 19 21  0  0  0  0            999 V2000
    3.1257    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -0.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    0.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    0.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  2  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008099

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C(O)(C1CC1)C1=CN=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3

> <INCHI_KEY>
HUTDUHSNJYTCAR-UHFFFAOYSA-N

> <FORMULA>
C15H16N2O2

> <MOLECULAR_WEIGHT>
256.305

> <EXACT_MASS>
256.121177763

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.068846188954115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyclopropyl(4-methoxyphenyl)(pyrimidin-5-yl)methanol

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4745809920000001

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.836213422528996

> <JCHEM_PKA_STRONGEST_BASIC>
1.0800965427660953

> <JCHEM_POLAR_SURFACE_AREA>
55.24000000000001

> <JCHEM_REFRACTIVITY>
72.3168

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ancymidol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ancymidol

> <CAS>
12771-68-5

> <SYNONYMS>
cyclopropyl(4-methoxyphenyl)(pyrimidin-5-yl)methanol

$$$$