Mrv1652303312018262D
20 19 0 0 0 0 999 V2000
4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
8 9 1 0 0 0 0
1 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
M END
> <DATABASE_ID>
NP0000040
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC\C=C\CCCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+
> <INCHI_KEY>
UWHZIFQPPBDJPM-BQYQJAHWSA-N
> <FORMULA>
C18H34O2
> <MOLECULAR_WEIGHT>
282.468
> <EXACT_MASS>
282.255880335
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
37.623267166360385
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(11E)-octadec-11-enoic acid
> <ALOGPS_LOGP>
7.67
> <JCHEM_LOGP>
6.783798451000001
> <ALOGPS_LOGS>
-6.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
87.40219999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trans-vaccenic acid
> <JCHEM_VEBER_RULE>
0
$$$$