369312
  -OEChem-05201911083D

 27 27  0     1  0  0  0  0  0999 V2000
    3.8000   -0.6153    0.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -0.1070    0.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3808   -1.0334   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    1.3088    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286   -1.1055   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.2343   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    1.3209    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -0.0788    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    0.2839   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -0.5628    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    0.3549   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -0.4975    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.6795   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.0451   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    1.8736    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    1.8663   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -1.5655   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -1.7681    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    2.2747    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    1.2842   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -0.0086   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -1.6041    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    0.0485    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -0.5135    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    0.3695   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    0.7030   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -0.3275    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15289

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NDTYTMIUWGWIMO-SNVBAGLBSA-N/SDF?record_type=3d

> <SMILES>
CC(=C)[C@H]1CCC(CO)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1

> <INCHI_KEY>
NDTYTMIUWGWIMO-SNVBAGLBSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.249458087463996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.9390414949999997

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.85657008950134

> <JCHEM_PKA_STRONGEST_BASIC>
-1.986736242852114

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.254999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

$$$$