Mrv1718001051815252D          

 31 32  0  0  0  0            999 V2000
   -0.7383   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7383   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4051   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4051    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    0.6187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4528    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1672    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05993

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C(OC)C(=CC(Cl)=C1)C(C)NC1=CC(=CC=C1S(C)(=O)=O)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28ClN3O4S.ClH/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27;/h5-6,11-14,23-24H,7-10H2,1-4H3;1H

> <INCHI_KEY>
PILCQJJJAFRKHO-UHFFFAOYSA-N

> <FORMULA>
C21H29Cl2N3O4S

> <MOLECULAR_WEIGHT>
490.44

> <EXACT_MASS>
489.125583

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28752862370007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methanesulfonyl-5-(piperazin-1-yl)aniline hydrochloride

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.288198273

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.2478244598113

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.328815415308776

> <JCHEM_PKA_STRONGEST_BASIC>
8.633881255355613

> <JCHEM_POLAR_SURFACE_AREA>
79.89999999999999

> <JCHEM_REFRACTIVITY>
122.20199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methanesulfonyl-5-(piperazin-1-yl)aniline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05993

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PRX-07034

$$$$