Mrv1533005021511372D
20 19 0 0 0 0 999 V2000
1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1908 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 6.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1908 6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1908 7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 7 1 4 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 3 0 0 0 0
14 15 1 0 0 0 0
15 16 3 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
M END
> <DATABASE_ID>
NP0321749
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCC(O)C=CC(O)C#CC#CC(O)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-3-5-6-7-11-16(19)13-14-17(20)12-9-8-10-15(18)4-2/h4,13-20H,2-3,5-7,11H2,1H3
> <INCHI_KEY>
VAHRGQLBSHWDKX-UHFFFAOYSA-N
> <FORMULA>
C17H24O3
> <MOLECULAR_WEIGHT>
276.376
> <EXACT_MASS>
276.172544633
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
33.601802543679284
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
heptadeca-1,9-dien-4,6-diyne-3,8,11-triol
> <ALOGPS_LOGP>
2.87
> <JCHEM_LOGP>
3.144278613
> <ALOGPS_LOGS>
-4.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.521044546076599
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.823585266925605
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8492818171064638
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
84.14119999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.66e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
heptadeca-1,9-dien-4,6-diyne-3,8,11-triol
> <JCHEM_VEBER_RULE>
0
$$$$