Mrv0541 04191212152D          

 33 37  0  0  0  0            999 V2000
    5.9083   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -7.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -8.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443   -7.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -8.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -8.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -8.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0638   -8.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -6.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -6.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -6.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   -8.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -4.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0638   -6.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -4.0453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9290   -7.3311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4833   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930   -8.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833   -7.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0430   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -8.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  9  2  1  0  0  0  0
 13  2  1  0  0  0  0
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  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
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  8  6  2  0  0  0  0
 11  7  2  0  0  0  0
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 10  9  2  0  0  0  0
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 33 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00845

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3

> <INCHI_KEY>
WDQPAMHFFCXSNU-UHFFFAOYSA-N

> <FORMULA>
C27H22Cl2N4

> <MOLECULAR_WEIGHT>
473.396

> <EXACT_MASS>
472.122152138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2953146275973638

> <JCHEM_AVERAGE_POLARIZABILITY>
51.515715586702704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,5-bis(4-chlorophenyl)-3-[(propan-2-yl)imino]-3,5-dihydrophenazin-2-amine

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
7.304315287333333

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.154109521708968

> <JCHEM_PKA_STRONGEST_BASIC>
6.63337385238456

> <JCHEM_POLAR_SURFACE_AREA>
39.99

> <JCHEM_REFRACTIVITY>
142.5521

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00845

> <SECONDARY_ACCESSION_NUMBERS>
APRD00278

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Clofazimine

> <SYNONYMS>
Clofazimin; Clofazimina; Clofazimine; Clofaziminum; Riminophenazine

> <PRODUCTS>
Lamprene

> <INTERNATIONAL_BRANDS>
Clofozine; Hansepran; Lamcoin; Lampren; Lamprène

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