Mrv1652304032018352D
22 21 0 0 0 0 999 V2000
5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7599 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4743 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1888 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6177 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3322 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7612 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4756 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1901 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9046 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6190 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3335 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6190 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 4.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7612 2.7474 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 1 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 2 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 13 1 0 0 0 0
22 14 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00915
> <DATABASE_NAME>
LMDB
> <SMILES>
[H]\C(CCCCCCCCCCCC)=C(\[H])CCCC(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/h13-14H,2-12,15-17H2,1H3,(H,19,20)/b14-13+
> <INCHI_KEY>
AQWHMKSIVLSRNY-BUHFOSPRSA-N
> <FORMULA>
C18H34O2
> <MOLECULAR_WEIGHT>
282.468
> <EXACT_MASS>
282.255880335
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
37.677979675777465
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5E)-octadec-5-enoic acid
> <ALOGPS_LOGP>
7.75
> <JCHEM_LOGP>
6.783798451000001
> <ALOGPS_LOGS>
-6.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885676019177561
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
87.40219999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.11e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-octadecylenic acid
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00915
> <GENERIC_NAME>
trans-5-Octadecenoic acid
$$$$