Mrv1652309112101412D
28 31 0 0 0 0 999 V2000
7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -3.3000 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
7 8 2 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
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
11 16 1 0 0 0 0
7 16 1 0 0 0 0
10 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
23 28 1 0 0 0 0
19 28 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0246670
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCOC1=CC=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C26H24O2/c1-2-3-8-18-28-25-17-16-24(21-13-6-7-14-22(21)25)26(27)23-15-9-11-19-10-4-5-12-20(19)23/h4-7,9-17H,2-3,8,18H2,1H3
> <INCHI_KEY>
RSUMDJRTAFBISX-UHFFFAOYSA-N
> <FORMULA>
C26H24O2
> <MOLECULAR_WEIGHT>
368.476
> <EXACT_MASS>
368.177630013
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
43.244597821318656
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(naphthalen-1-yl)[4-(pentyloxy)naphthalen-1-yl]methanone
> <ALOGPS_LOGP>
6.73
> <JCHEM_LOGP>
7.0223487806666665
> <ALOGPS_LOGS>
-8.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.877326480112986
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
114.47170000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.22e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(naphthalen-1-yl)[4-(pentyloxy)naphthalen-1-yl]methanone
> <JCHEM_VEBER_RULE>
1
$$$$