Mrv1652304032018342D
22 21 0 0 0 0 999 V2000
5.2816 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7105 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7118 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5697 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7131 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 5.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 2 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 2 0 0 0 0
20 18 1 0 0 0 0
21 4 1 0 0 0 0
22 5 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00911
> <DATABASE_NAME>
LMDB
> <SMILES>
[H]\C(CCC)=C(\[H])CCCCCCCCCCCCC(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/h4-5H,2-3,6-17H2,1H3,(H,19,20)/b5-4+
> <INCHI_KEY>
JQBJOWDLTJOBRO-SNAWJCMRSA-N
> <FORMULA>
C18H34O2
> <MOLECULAR_WEIGHT>
282.468
> <EXACT_MASS>
282.255880335
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
37.80304989516868
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(14E)-octadec-14-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>
(14E)-octadec-14-enoic acid
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00911
> <GENERIC_NAME>
trans-14-Octadecenoic acid
$$$$