793
Mrv0541 02231215002D
14 14 0 0 0 0 999 V2000
3.7934 3.0938 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.6188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 -2.2688 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -3.0938 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
3 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
13 14 3 0 0 0 0
M END
> <DATABASE_ID>
HMDB0014931
> <DATABASE_NAME>
hmdb
> <SMILES>
ClC1=CC(Cl)=C(Cl)C=C1OCC#CI
> <INCHI_IDENTIFIER>
InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2
> <INCHI_KEY>
CTETYYAZBPJBHE-UHFFFAOYSA-N
> <FORMULA>
C9H4Cl3IO
> <MOLECULAR_WEIGHT>
361.391
> <EXACT_MASS>
359.837241291
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
26.81779081943042
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2,4-trichloro-5-[(3-iodoprop-2-yn-1-yl)oxy]benzene
> <ALOGPS_LOGP>
4.69
> <JCHEM_LOGP>
4.8453
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.962264068206132
> <JCHEM_POLAR_SURFACE_AREA>
9.23
> <JCHEM_REFRACTIVITY>
66.87900000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.01e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
haloprogin
> <JCHEM_VEBER_RULE>
1
$$$$