Mrv1652309092222352D
17 18 0 0 0 0 999 V2000
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4584 -1.6680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2788 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6144 -2.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 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
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
4 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
10 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
9 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341249
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC(NC)C(=O)C1=C2OCOC2=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO3/c1-3-5-10(14-2)12(15)9-6-4-7-11-13(9)17-8-16-11/h4,6-7,10,14H,3,5,8H2,1-2H3
> <INCHI_KEY>
VLOXGPWMPMAHSR-UHFFFAOYSA-N
> <FORMULA>
C13H17NO3
> <MOLECULAR_WEIGHT>
235.283
> <EXACT_MASS>
235.120843411
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
25.308393967551964
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(2H-1,3-benzodioxol-4-yl)-2-(methylamino)pentan-1-one
> <JCHEM_LOGP>
2.1984326556666662
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.343355710922346
> <JCHEM_PKA_STRONGEST_BASIC>
8.023211074823122
> <JCHEM_POLAR_SURFACE_AREA>
47.56
> <JCHEM_REFRACTIVITY>
63.98090000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
1-(2H-1,3-benzodioxol-4-yl)-2-(methylamino)pentan-1-one
> <JCHEM_VEBER_RULE>
0
$$$$