Mrv1533007131513342D
23 22 0 0 0 0 999 V2000
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 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 -4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 -3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 -4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 -5.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7296 -5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5546 -3.9849 0.0000 O 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 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
18 16 1 0 0 0 0
18 17 1 0 0 0 0
19 16 1 0 0 0 0
20 17 2 0 0 0 0
21 17 1 0 0 0 0
22 18 1 0 0 0 0
23 18 1 0 0 0 0
M END
> <DATABASE_ID>
NP0046338
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCC(O)C(O)(O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(22,23)17(20)21/h16,19,22-23H,2-15H2,1H3,(H,20,21)
> <INCHI_KEY>
UFNQGWYXYWLWMU-UHFFFAOYSA-N
> <FORMULA>
C18H36O5
> <MOLECULAR_WEIGHT>
332.481
> <EXACT_MASS>
332.256274259
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
40.773432567788745
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,2,3-trihydroxyoctadecanoic acid
> <ALOGPS_LOGP>
4.52
> <JCHEM_LOGP>
5.162255756
> <ALOGPS_LOGS>
-4.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.203972835072603
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3532769565423886
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6774022183996733
> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001
> <JCHEM_REFRACTIVITY>
90.68169999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,2,3-trihydroxyoctadecanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$