Mrv1533004201501302D
20 20 0 0 0 0 999 V2000
1.8529 -8.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5674 -8.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5674 -7.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2818 -8.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 -8.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 -8.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4253 -8.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1397 -8.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8542 -8.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5687 -8.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2831 -8.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9976 -8.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7121 -8.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4266 -8.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1082 -8.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8965 -8.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1980 -9.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7855 -9.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9697 -9.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3649 -9.3812 0.0000 C 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
2 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
19 20 1 0 0 0 0
14 20 1 0 0 0 0
M END
> <DATABASE_ID>
NP0050291
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC(=O)CCCCCCCCCCC1CCCCCC1
> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)
> <INCHI_KEY>
OMZUUGOYASJZKP-UHFFFAOYSA-N
> <FORMULA>
C18H34O2
> <MOLECULAR_WEIGHT>
282.468
> <EXACT_MASS>
282.255880335
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
36.70632932275895
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
11-cycloheptylundecanoic acid
> <ALOGPS_LOGP>
7.78
> <JCHEM_LOGP>
6.5244446363333335
> <ALOGPS_LOGS>
-6.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
84.431
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.02e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ω-cycloheptylundecanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$