Mrv1572004161622272D          

 25 26  0  0  0  0            999 V2000
   -2.9980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  4  2  3  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002070

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC1CCCC2(CCCC(O)C2\C([H])=C(/[H])C#C)N1)=C(\[H])C#C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5+,12-6+

> <INCHI_KEY>
JBRYWENFVHQBGY-YTEPGLGFSA-N

> <FORMULA>
C19H25NO

> <MOLECULAR_WEIGHT>
283.415

> <EXACT_MASS>
283.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.488716225886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1E)-but-1-en-3-yn-1-yl]-2-[(2E)-pent-2-en-4-yn-1-yl]-1-azaspiro[5.5]undecan-8-ol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.668694500666665

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.836896104235457

> <JCHEM_PKA_STRONGEST_BASIC>
10.518047537670068

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
89.48670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1E)-but-1-en-3-yn-1-yl]-2-[(2E)-pent-2-en-4-yn-1-yl]-1-azaspiro[5.5]undecan-8-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2528

> <NAME>
Histrionicotoxin

> <CAS>
34272-51-0

> <SYNONYMS>
HTX

> <TYPES>
Organic Compound; Amine; Frog/Toad Toxin; Animal Toxin; Natural Compound

$$$$