Mrv1572004221605232D          

 27 29  0  0  0  0            999 V2000
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   -1.6526   -4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116   -3.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    3.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4290   -0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    2.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9785    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    3.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -1.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -1.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17  6  2  0  0  0  0
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 18 10  1  0  0  0  0
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 23 21  1  0  0  0  0
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 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019046

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.OC(=NC1CCN(CCC2=CNC3=CC=CC=C23)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O.ClH/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);1H

> <INCHI_KEY>
AFJSFHAKSSWOKG-UHFFFAOYSA-N

> <FORMULA>
C22H26ClN3O

> <MOLECULAR_WEIGHT>
383.92

> <EXACT_MASS>
383.1764402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.941669986285895

> <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}benzenecarboximidic acid hydrochloride

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.0204246314780487

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.16469799214586

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.473076122228045

> <JCHEM_PKA_STRONGEST_BASIC>
9.590776905136664

> <JCHEM_POLAR_SURFACE_AREA>
51.620000000000005

> <JCHEM_REFRACTIVITY>
106.46000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indoramin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Indoramin hydrochloride

> <CAS>
38821-52-2

$$$$