Mrv1909 01152004502D          

 26 29  0  0  0  0            999 V2000
   -1.7805    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    3.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    3.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    4.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -1.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -1.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -3.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -3.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -4.0561    0.0000 C   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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
  5  7  1  0  0  0  0
  9 11  1  0  0  0  0
 16 17  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08950

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1CCN(CCC2=CNC3=C2C=CC=C3)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)

> <INCHI_KEY>
JXZZEXZZKAWDSP-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O

> <MOLECULAR_WEIGHT>
347.4534

> <EXACT_MASS>
347.199762437

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9900615756097715

> <JCHEM_AVERAGE_POLARIZABILITY>
40.71584182680395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}benzamide

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.1862646183333334

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.16839778387188

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.093245909460482

> <JCHEM_PKA_STRONGEST_BASIC>
8.998343872968713

> <JCHEM_POLAR_SURFACE_AREA>
48.13

> <JCHEM_REFRACTIVITY>
105.9383

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iotroxic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08950

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Indoramin

> <SYNONYMS>
Indoramin; Indoramina; Indoramine; Indoraminum

> <INTERNATIONAL_BRANDS>
Baratol; Doralese; Vidora; Wydora

> <SALTS>
Indoramin hydrochloride

$$$$