Mrv1652305142123022D
24 23 0 0 0 0 999 V2000
-4.8612 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 2.5559 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
0.8546 2.1434 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
0.1401 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
-0.5743 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
-1.2888 2.5559 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
-3.4322 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 2.1434 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
-2.7177 2.5559 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 2.5559 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
2.2836 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
5 4 1 0 0 0 0
6 4 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 3 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 2 1 0 0 0 0
19 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 20 2 0 0 0 0
22 20 1 0 0 0 0
23 4 1 0 0 0 0
24 6 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0002806
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCCCCC(O)=O)=C(\[H])CCCCCC(C)CCC
> <INCHI_IDENTIFIER>
InChI=1S/C20H38O2/c1-3-16-19(2)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(21)22/h4,6,19H,3,5,7-18H2,1-2H3,(H,21,22)/b6-4+
> <INCHI_KEY>
SDEKLJPUPCJPTQ-GQCTYLIASA-N
> <FORMULA>
C20H38O2
> <MOLECULAR_WEIGHT>
310.522
> <EXACT_MASS>
310.287180464
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
60
> <JCHEM_AVERAGE_POLARIZABILITY>
41.44688057838273
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(9E)-16-methylnonadec-9-enoic acid
> <ALOGPS_LOGP>
8.29
> <JCHEM_LOGP>
7.5153862123333335
> <ALOGPS_LOGS>
-6.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
96.55179999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.14e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(9E)-16-methylnonadec-9-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$