264
Mrv1652305271900212D
19 19 0 0 1 0 999 V2000
3.0791 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 3.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
M END
> <DATABASE_ID>
FDB022749
> <DATABASE_NAME>
foodb
> <SMILES>
COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
> <INCHI_KEY>
IUBSYMUCCVWXPE-UHFFFAOYSA-N
> <FORMULA>
C15H25NO3
> <MOLECULAR_WEIGHT>
267.3639
> <EXACT_MASS>
267.183443671
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
31.895891074262103
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol
> <ALOGPS_LOGP>
1.80
> <JCHEM_LOGP>
1.758657114
> <ALOGPS_LOGS>
-2.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415863102
> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708499
> <JCHEM_POLAR_SURFACE_AREA>
50.72
> <JCHEM_REFRACTIVITY>
76.69760000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.02e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
metoprolol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022749
> <GENERIC_NAME>
Metoprolol
$$$$