Mrv1652309112117082D
26 27 0 0 0 0 999 V2000
2.4454 -9.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -8.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -8.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -8.1395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -6.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 -6.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3954 -6.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3954 -8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 -8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6329 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 -8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -5.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6329 -5.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 -5.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8704 -5.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 -4.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1079 -4.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5204 -5.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1079 -5.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 -5.9961 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
4 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 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
10 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
12 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 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
21 26 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0255494
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCN(CCC)CCC1=CC(OCCC2=CC=CC=C2)=C(OC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
> <INCHI_KEY>
YBLIQJGXRLZBCZ-UHFFFAOYSA-N
> <FORMULA>
C23H33NO2
> <MOLECULAR_WEIGHT>
355.522
> <EXACT_MASS>
355.251129307
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
43.11066244764263
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}dipropylamine
> <ALOGPS_LOGP>
5.04
> <JCHEM_LOGP>
5.659756278333334
> <ALOGPS_LOGS>
-5.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
10.215456262036334
> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003
> <JCHEM_REFRACTIVITY>
110.19490000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.92e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}dipropylamine
> <JCHEM_VEBER_RULE>
0
$$$$