Mrv0541 06191310192D          

 33 36  0  0  0  0            999 V2000
    9.5245  -10.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7610   -9.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5638   -9.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2106   -1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1831   -5.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9384   -6.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9576   -2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8505   -0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8002   -8.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1988   -4.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8387   -4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4518   -3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0916   -3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0080   -5.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6119   -7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1393   -5.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3921   -4.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5975   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6029   -8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7911   -1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0797   -6.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2732   -6.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8394   -7.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1765   -1.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4573   -2.7118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4631   -1.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6366   -2.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3326   -5.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6333   -7.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1692   -8.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 13 11  1  0  0  0  0
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 32 24  2  0  0  0  0
 26 22  1  0  0  0  0
 22 33  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021958

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(=O)NC1(CCCC1)C(=O)NCC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N6O2/c1-2-3-10-22(32)27-25(15-6-7-16-25)24(33)26-17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-28-30-31-29-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,26,33)(H,27,32)(H,28,29,30,31)

> <INCHI_KEY>
PAKGYCNZUGIDHV-UHFFFAOYSA-N

> <FORMULA>
C25H30N6O2

> <MOLECULAR_WEIGHT>
446.5447

> <EXACT_MASS>
446.243024234

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.9800780391463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-pentanamido-N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)cyclopentane-1-carboxamide

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.385764770333332

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.902984149975584

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3994141063950805

> <JCHEM_PKA_STRONGEST_BASIC>
0.06397419118913494

> <JCHEM_POLAR_SURFACE_AREA>
112.66

> <JCHEM_REFRACTIVITY>
139.559

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-pentanamido-N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)cyclopentane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
SR 49498

> <CAS>
748812-53-5

> <SYNONYMS>
irbesartan-metabolite 446

$$$$