Mrv1652306031606312D          

 49 55  0  0  0  0            999 V2000
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    2.9030    7.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3780    5.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    7.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    7.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    6.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    6.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1405    6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0780    5.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    5.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2356    4.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9030    4.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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 49 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043012

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN(N=N1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-48(45-40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3

> <INCHI_KEY>
QQPGGBNMTNDKEY-UHFFFAOYSA-N

> <FORMULA>
C41H37ClN6O

> <MOLECULAR_WEIGHT>
665.24

> <EXACT_MASS>
664.2717375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
72.21549772626737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-butyl-4-chloro-1-({2'-[2-(triphenylmethyl)-2H-1,2,3,4-tetrazol-5-yl]-[1,1'-biphenyl]-4-yl}methyl)-1H-imidazol-5-yl]methanol

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
10.363884003333334

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.273295206842661

> <JCHEM_PKA_STRONGEST_BASIC>
4.122103551845237

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
222.11580000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-butyl-5-chloro-3-({2'-[2-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]-[1,1'-biphenyl]-4-yl}methyl)imidazol-4-yl]methanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Trityl-losartan

> <CAS>
133909-99-6

$$$$