Mrv1909 11182221372D          

 30 33  0  0  0  0            999 V2000
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17136

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=C(NCC2=CC=C(C=C2)C(=O)NC2=CC=CN=C2)C(=O)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16ClN3O3/c24-19-20(22(29)18-6-2-1-5-17(18)21(19)28)26-12-14-7-9-15(10-8-14)23(30)27-16-4-3-11-25-13-16/h1-11,13,26H,12H2,(H,27,30)

> <INCHI_KEY>
WCXAUCDLLSWGQS-UHFFFAOYSA-N

> <FORMULA>
C23H16ClN3O3

> <MOLECULAR_WEIGHT>
417.85

> <EXACT_MASS>
417.0880191

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002330205694976201

> <JCHEM_AVERAGE_POLARIZABILITY>
43.16170865390425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]methyl}-N-(pyridin-3-yl)benzamide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.758697564666666

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.391354093674078

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.679096556635882

> <JCHEM_PKA_STRONGEST_BASIC>
4.368407904543011

> <JCHEM_POLAR_SURFACE_AREA>
88.16

> <JCHEM_REFRACTIVITY>
117.36319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentaazahexacyclo[19.2.1.1^{6,9}.1^{11,14}.1^{16,19}.0^{2,7}]heptacosa-1,6,9(27),10,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17136

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MPT-0L055

> <SYNONYMS>
4-(((3-chloro-1,4-dihydro-1,4-dioxo-2-naphthalenyl)amino)methyl)-n-3-pyridinylbenzamide; 4-(((3-chloro-1,4-dioxo-1,4 dihydronaphthalen-2-yl)amino)methyl)-n-(pyridine-3-yl)benzamide; Benzamide, 4-(((3-chloro-1,4-dihydro-1,4-dioxo-2-naphthalenyl)amino)methyl)-n-3-pyridinyl-

$$$$