Mrv0541 10081313262D          

 15 15  0  0  0  0            999 V2000
   14.9738   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2725   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7163   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7163  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4175   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4175  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3997   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853   -9.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3997   -8.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3997   -9.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08924

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CC1=CC=CC=C1)\N=C\C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b15-8+

> <INCHI_KEY>
VBZDETYCYXPOAK-OVCLIPMQSA-N

> <FORMULA>
C11H12Cl3N

> <MOLECULAR_WEIGHT>
264.579

> <EXACT_MASS>
263.00353251

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002277842700593168

> <JCHEM_AVERAGE_POLARIZABILITY>
25.357229176336975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-(1-phenylpropan-2-yl)(2,2,2-trichloroethylidene)amine

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.036473384666666

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.3585141129175735

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
67.9731

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08924

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Amfecloral

> <SYNONYMS>
Amfecloral; Amphecloral

> <INTERNATIONAL_BRANDS>
Acutran

$$$$