Mrv1909 01152004512D          

 27 29  0  0  0  0            999 V2000
    4.0940    1.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    2.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    3.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    2.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    3.5620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    3.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    2.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    3.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    0.4864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -1.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -1.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -3.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -3.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -4.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 25 27  2  0  0  0  0
  6  8  1  0  0  0  0
 10 12  1  0  0  0  0
 17 18  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001077

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.O=C(NC1CCN(CCC2=CNC3=C2C=CC=C3)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>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9900615756097715

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68365090677244

> <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 hydrochloride

> <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>
DBSALT001077

> <NAME>
Indoramin hydrochloride

> <DRUG_DRUGBANK_ID>
DB08950

> <DRUG_NAME>
Indoramin

> <CAS_NUMBER>
38821-52-2

> <UNII>
DQ0Z3K8W92

$$$$