Mrv2104 05262316072D
19 18 0 0 0 0 999 V2000
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 -2.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
9 8 3 0 0 0 0
10 8 1 0 0 0 0
11 7 1 0 0 0 0
12 9 1 0 0 0 0
13 10 3 0 0 0 0
14 11 1 0 0 0 0
15 12 2 0 0 0 0
16 4 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338045
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCC(O)\C=C/C#CC#CC(O)C=C
> <INCHI_IDENTIFIER>
InChI=1/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12-
> <INCHI_KEY>
DSVMWGREWREVQQ-QINSGFPZNA-N
> <FORMULA>
C17H24O2
> <MOLECULAR_WEIGHT>
260.377
> <EXACT_MASS>
260.177630013
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
32.132609108820816
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(8Z)-heptadeca-1,8-dien-4,6-diyne-3,10-diol
> <JCHEM_LOGP>
4.2191822199999995
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.20915661299667
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.185129431662986
> <JCHEM_PKA_STRONGEST_BASIC>
-1.8325148974752568
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
82.77969999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
seselidiol
> <JCHEM_VEBER_RULE>
0
$$$$