Mrv1652309112100542D
19 22 0 0 0 0 999 V2000
4.3228 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6190 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2939 1.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 0.5577 0.0000 C 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
2 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
2 10 1 0 0 0 0
10 11 2 0 0 0 0
6 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
5 19 1 0 0 0 0
14 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0245855
> <DATABASE_NAME>
hmdb
> <SMILES>
CC12CCC3C(CCC4=CC=CC=C34)C1CCC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3
> <INCHI_KEY>
LGHBWDKMGOIZKH-UHFFFAOYSA-N
> <FORMULA>
C18H22O
> <MOLECULAR_WEIGHT>
254.373
> <EXACT_MASS>
254.167065328
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
30.197917710153995
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one
> <ALOGPS_LOGP>
3.96
> <JCHEM_LOGP>
4.612594355666667
> <ALOGPS_LOGS>
-5.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.957534564775482
> <JCHEM_PKA_STRONGEST_BASIC>
-7.4756520968943505
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
77.10150000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.58e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one
> <JCHEM_VEBER_RULE>
1
$$$$