I40
  Mrv0541 02241213452D          

 23 26  0  0  0  0            999 V2000
    0.9577    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    2.0686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -0.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -3.2939    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07940

> <DATABASE_NAME>
drugbank

> <SMILES>
IC1=CC=CC(CNC2=C3CCCCC3=NC3=C2C=CC=C3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)

> <INCHI_KEY>
ZUCWQTWGZGIYPV-UHFFFAOYSA-N

> <FORMULA>
C20H19IN2

> <MOLECULAR_WEIGHT>
414.2827

> <EXACT_MASS>
414.059292038

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9868343060952979

> <JCHEM_AVERAGE_POLARIZABILITY>
39.439328883018135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
5.583266362

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.87480048401612

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
105.20660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07940

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE

$$$$