Mrv1652309112113472D
28 31 0 0 0 0 999 V2000
-2.6664 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0964 4.6099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 5.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 5.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 4.6099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 2.5855 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 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 2 0 0 0 0
4 9 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 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
14 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
12 21 1 0 0 0 0
3 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
22 26 1 0 0 0 0
3 27 1 0 0 0 0
27 28 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0253365
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(OC)(C1=NC=CS1)C1=CC(OCC2=CC3=CC=CC=C3C=C2)=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C24H23NO2S/c1-3-24(26-2,23-25-13-14-28-23)21-9-6-10-22(16-21)27-17-18-11-12-19-7-4-5-8-20(19)15-18/h4-16H,3,17H2,1-2H3
> <INCHI_KEY>
XYRDHZXSQUWVCD-UHFFFAOYSA-N
> <FORMULA>
C24H23NO2S
> <MOLECULAR_WEIGHT>
389.51
> <EXACT_MASS>
389.144950159
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
43.682563448192155
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(1-methoxy-1-{3-[(naphthalen-2-yl)methoxy]phenyl}propyl)-1,3-thiazole
> <ALOGPS_LOGP>
5.96
> <JCHEM_LOGP>
5.890258473666668
> <ALOGPS_LOGS>
-5.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
1.698265727045588
> <JCHEM_POLAR_SURFACE_AREA>
31.35
> <JCHEM_REFRACTIVITY>
113.48270000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.17e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{1-methoxy-1-[3-(naphthalen-2-ylmethoxy)phenyl]propyl}-1,3-thiazole
> <JCHEM_VEBER_RULE>
1
$$$$