Mrv1652309272007362D
20 19 0 0 0 0 999 V2000
22.0460 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3314 5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6169 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4735 5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7590 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3301 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6156 5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9012 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4722 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7577 5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3288 5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6143 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8999 5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1854 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8999 6.1283 0.0000 O 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
8 9 1 0 0 0 0
9 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 1 0 0 0 0
18 20 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001823
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
> <INCHI_KEY>
QIQXTHQIDYTFRH-UHFFFAOYSA-N
> <FORMULA>
C18H36O2
> <MOLECULAR_WEIGHT>
284.4772
> <EXACT_MASS>
284.271530396
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
38.635591048723384
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
octadecanoic acid
> <ALOGPS_LOGP>
8.02
> <JCHEM_LOGP>
7.145720107666667
> <ALOGPS_LOGS>
-6.63
> <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>
86.28559999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.61e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
stearic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21428
> <GENERIC_NAME>
Stearic acid
$$$$