Mrv1572004221606162D          

 29 31  0  0  0  0            999 V2000
   -1.7828   -2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    4.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    3.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    3.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -2.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    2.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -3.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  1  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27  2  1  0  0  0  0
 27 22  1  0  0  0  0
 28  3  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019973

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=C(OC)C=C2C(NC(C)=C2CCN2CCN(CC2)C2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2.ClH/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18;/h4-8,15-16,24H,9-14H2,1-3H3;1H

> <INCHI_KEY>
USAPVNXIZYFWLO-UHFFFAOYSA-N

> <FORMULA>
C23H30ClN3O2

> <MOLECULAR_WEIGHT>
415.96

> <EXACT_MASS>
415.2026549

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73579748448526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole hydrochloride

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.924524360666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.50787662936742

> <JCHEM_PKA_STRONGEST_BASIC>
8.507515473642622

> <JCHEM_POLAR_SURFACE_AREA>
40.730000000000004

> <JCHEM_REFRACTIVITY>
115.0669

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forit hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oxypertine hydrochloride

> <CAS>
17506-66-0

$$$$