Mrv1652305152117272D
18 18 0 0 0 0 999 V2000
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
9 1 1 0 0 0 0
9 2 1 0 0 0 0
9 8 1 0 0 0 0
10 3 1 0 0 0 0
11 6 2 0 0 0 0
12 7 2 0 0 0 0
12 11 1 0 0 0 0
13 8 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 2 0 0 0 0
17 14 2 0 0 0 0
18 10 1 0 0 0 0
18 14 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0025714
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)CC(=O)C(C)OC(=O)C1=CC=CC=C1N
> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO3/c1-9(2)8-13(16)10(3)18-14(17)11-6-4-5-7-12(11)15/h4-7,9-10H,8,15H2,1-3H3
> <INCHI_KEY>
ALINNRQWWIQSNM-UHFFFAOYSA-N
> <FORMULA>
C14H19NO3
> <MOLECULAR_WEIGHT>
249.31
> <EXACT_MASS>
249.136493476
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
27.113594624047728
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-methyl-3-oxohexan-2-yl 2-aminobenzoate
> <ALOGPS_LOGP>
2.36
> <JCHEM_LOGP>
3.606293507666667
> <ALOGPS_LOGS>
-3.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.379609056554905
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.51438189528576
> <JCHEM_PKA_STRONGEST_BASIC>
2.1848684403934113
> <JCHEM_POLAR_SURFACE_AREA>
69.39
> <JCHEM_REFRACTIVITY>
70.6898
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.67e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-oxohexan-2-yl 2-aminobenzoate
> <JCHEM_VEBER_RULE>
0
$$$$