embramine
Mrv1652309241721162D
21 22 0 0 0 0 999 V2000
-0.3581 -2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 -2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 -2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7851 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7851 -1.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7851 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 -4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7851 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -4.4484 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0240239
> <DATABASE_NAME>
hmdb
> <SMILES>
CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=C(Br)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H22BrNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3
> <INCHI_KEY>
URSRSKSNFPUKGH-UHFFFAOYSA-N
> <FORMULA>
C18H22BrNO
> <MOLECULAR_WEIGHT>
348.284
> <EXACT_MASS>
347.088477
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
35.49054035853857
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{2-[1-(4-bromophenyl)-1-phenylethoxy]ethyl}dimethylamine
> <ALOGPS_LOGP>
4.47
> <JCHEM_LOGP>
4.562516950333334
> <ALOGPS_LOGS>
-5.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
8.866470050490468
> <JCHEM_POLAR_SURFACE_AREA>
12.47
> <JCHEM_REFRACTIVITY>
92.38900000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.57e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
embramine
> <JCHEM_VEBER_RULE>
1
$$$$