Mrv1533004191515232D
18 20 0 0 0 0 999 V2000
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 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
2 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 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
7 17 1 0 0 0 0
11 17 1 0 0 0 0
8 18 2 0 0 0 0
4 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0257170
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)C1=CC=C2C(C=CC3=C(C)C=CC=C23)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3
> <INCHI_KEY>
NXLOLUFNDSBYTP-UHFFFAOYSA-N
> <FORMULA>
C18H18
> <MOLECULAR_WEIGHT>
234.342
> <EXACT_MASS>
234.14085058
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
28.94818085147172
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-methyl-7-(propan-2-yl)phenanthrene
> <ALOGPS_LOGP>
6.19
> <JCHEM_LOGP>
5.710629869333333
> <ALOGPS_LOGS>
-7.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
78.19040000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.98e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
reten
> <JCHEM_VEBER_RULE>
1
$$$$