Mrv0541 05061308332D
25 24 0 0 0 0 999 V2000
-10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1039 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3894 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4711 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7566 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0421 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3276 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6132 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1842 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 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
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 4 1 0 0 0 0
20 18 1 0 0 0 0
22 19 1 0 0 0 0
22 21 1 0 0 0 0
23 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 2 0 0 0 0
25 23 2 0 0 0 0
M END
> <DATABASE_ID>
NP0335751
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC
> <INCHI_IDENTIFIER>
InChI=1S/C23H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21-22(24)19-4-2/h3-21H2,1-2H3
> <INCHI_KEY>
OSWNBDSFXXEWTJ-UHFFFAOYSA-N
> <FORMULA>
C23H44O2
> <MOLECULAR_WEIGHT>
352.5943
> <EXACT_MASS>
352.334130652
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
47.58596065789608
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
tricosane-4,6-dione
> <ALOGPS_LOGP>
8.42
> <JCHEM_LOGP>
8.842304110999999
> <ALOGPS_LOGS>
-6.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812658826134702
> <JCHEM_PKA_STRONGEST_BASIC>
-7.189081185467565
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
108.95979999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.18e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tricosane-4,6-dione
> <JCHEM_VEBER_RULE>
0
$$$$