Mrv1572004191602122D
17 17 0 0 0 0 999 V2000
5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 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
2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 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
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 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
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 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
8 7 1 0 0 0 0
10 1 1 0 0 0 0
10 5 1 0 0 0 0
11 2 1 0 0 0 0
11 6 2 0 0 0 0
12 9 1 0 0 0 0
13 10 2 0 0 0 0
13 11 1 0 0 0 0
14 9 1 0 0 0 0
15 7 1 0 0 0 0
15 12 1 0 0 0 0
15 13 1 0 0 0 0
16 12 2 0 0 0 0
17 3 1 0 0 0 0
17 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341155
> <DATABASE_NAME>
hmdb
> <SMILES>
COCCN(C(=O)CCl)C1=C(C)C=CC=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
> <INCHI_KEY>
SCCDDNKJYDZXMM-UHFFFAOYSA-N
> <FORMULA>
C13H18ClNO2
> <MOLECULAR_WEIGHT>
255.74
> <EXACT_MASS>
255.1026065
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
26.797000469558903
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide
> <ALOGPS_LOGP>
2.01
> <JCHEM_LOGP>
2.592233332333334
> <ALOGPS_LOGS>
-2.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.772181518044995
> <JCHEM_PKA_STRONGEST_BASIC>
-4.10580775052108
> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003
> <JCHEM_REFRACTIVITY>
69.91600000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.38e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dimethachlor
> <JCHEM_VEBER_RULE>
1
$$$$