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>
DB00793

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0907768993132078e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
26.817790819430407

> <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_NEUTRAL_CHARGE>
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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00793

> <SECONDARY_ACCESSION_NUMBERS>
APRD01011

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Haloprogin

> <SYNONYMS>
Haloprogin; Haloprogina; Haloprogine; Haloproginum

> <INTERNATIONAL_BRANDS>
Aloprogen; Halotex; Mycanden; Mycilan; Polik

$$$$