9661
  -OEChem-10061700273D

 28 28  0     0  0  0  0  0  0999 V2000
    0.3269   -0.5261   -0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -1.9322    0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -2.4035   -1.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    0.3529    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    1.5369   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -0.4156    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    1.1116   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -0.8363    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    0.3549   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    0.8386    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    1.5058    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -1.6415   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    2.0545   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    2.0118   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    2.2998    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    0.2500    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -1.2972    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    0.4790   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    1.9976   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -1.3070    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -1.5913   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    1.0353    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.0097   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    0.0701    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    1.5644    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -2.1202   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -3.2728   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    2.5411   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  3  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13662

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)OC1(CC#C)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)

> <INCHI_KEY>
MIRHIEAGDGUXKL-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.235

> <EXACT_MASS>
181.110278727

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.638085908983882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(prop-2-yn-1-yl)cyclohexyl carbamate

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.8287863043333332

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.569642102043744

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
49.3285

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexapropymate

> <JCHEM_VEBER_RULE>
0

$$$$