Mrv1652309032202112D          

 12 12  0  0  0  0            999 V2000
    0.2382    6.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC#CC#CC1OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,8H2,1H3

> <INCHI_KEY>
DLTRTPLJAAMGPB-UHFFFAOYSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.172

> <EXACT_MASS>
160.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06744425427702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.3946577483333336

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.98981168022762

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.55650049533314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9927230508071414

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
46.88400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0165149

> <GENERIC_NAME>
[3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol

$$$$