Mrv1652310211602222D
15 15 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
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 N 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
2.8579 -2.4750 0.0000 C 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
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
4.2868 -4.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 Cl 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
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
7 12 1 0 0 0 0
11 13 1 0 0 0 0
10 14 1 0 0 0 0
6 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0251197
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)NCC(O)C1=CC=C(Cl)C(Cl)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3
> <INCHI_KEY>
VKMGSWIFEHZQRS-UHFFFAOYSA-N
> <FORMULA>
C11H15Cl2NO
> <MOLECULAR_WEIGHT>
248.15
> <EXACT_MASS>
247.0530695
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
25.668660256153643
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(3,4-dichlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol
> <ALOGPS_LOGP>
3.10
> <JCHEM_LOGP>
2.8827320356666672
> <ALOGPS_LOGS>
-3.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.007219059182304
> <JCHEM_PKA_STRONGEST_BASIC>
9.505043151967852
> <JCHEM_POLAR_SURFACE_AREA>
32.26
> <JCHEM_REFRACTIVITY>
64.04550000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.27e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dichloroisoprenaline
> <JCHEM_VEBER_RULE>
1
$$$$