Mrv1652306031609472D
14 14 0 0 0 0 999 V2000
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
9 2 1 0 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
10 3 1 0 0 0 0
11 7 2 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
12 11 1 0 0 0 0
13 4 1 0 0 0 0
13 10 1 0 0 0 0
14 12 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0246509
> <DATABASE_NAME>
hmdb
> <SMILES>
CCNC(C)C(=O)C1=CC=C(C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO/c1-4-13-10(3)12(14)11-7-5-9(2)6-8-11/h5-8,10,13H,4H2,1-3H3
> <INCHI_KEY>
ZOXZWYWOECCBSH-UHFFFAOYSA-N
> <FORMULA>
C12H17NO
> <MOLECULAR_WEIGHT>
191.274
> <EXACT_MASS>
191.131014171
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
22.375880139307487
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(ethylamino)-1-(4-methylphenyl)propan-1-one
> <ALOGPS_LOGP>
1.78
> <JCHEM_LOGP>
2.478337472
> <ALOGPS_LOGS>
-2.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.629926000429936
> <JCHEM_PKA_STRONGEST_BASIC>
8.128883739235803
> <JCHEM_POLAR_SURFACE_AREA>
29.1
> <JCHEM_REFRACTIVITY>
58.8788
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.65e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methylethcathinone
> <JCHEM_VEBER_RULE>
1
$$$$