Mrv0541 02231218122D          

 28 30  0  0  1  0            999 V2000
    3.7935   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05462

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C(C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18,25-26H,4,19-20H2,1-3H3

> <INCHI_KEY>
YUFAHBUWIVNVNJ-UHFFFAOYSA-N

> <FORMULA>
C26H31NO

> <MOLECULAR_WEIGHT>
373.5304

> <EXACT_MASS>
373.240564619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9836650287481704

> <JCHEM_AVERAGE_POLARIZABILITY>
44.49855686488773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-(1,2-diphenylbutyl)phenoxy]ethyl}dimethylamine

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
6.522992595

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.779728857138599

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
118.67170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05462

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Chlorotoxin I-131

> <SYNONYMS>
I(131)-TM-601 (chlorotoxin)

$$$$