Mrv1652306031606412D          

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    6.2740    3.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3385    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0191    2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2240   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6601    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6816    3.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9249    3.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8266    3.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM043195

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OCC1=C(C)OC(=O)O1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C48H44N6O6/c1-5-17-41-49-43(47(3,4)57)42(45(55)58-31-40-32(2)59-46(56)60-40)53(41)30-33-26-28-34(29-27-33)38-24-15-16-25-39(38)44-50-51-52-54(44)48(35-18-9-6-10-19-35,36-20-11-7-12-21-36)37-22-13-8-14-23-37/h6-16,18-29,57H,5,17,30-31H2,1-4H3

> <INCHI_KEY>
IJOPLMOXIPGJIJ-UHFFFAOYSA-N

> <FORMULA>
C48H44N6O6

> <MOLECULAR_WEIGHT>
800.916

> <EXACT_MASS>
800.332233161

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
84.75279791950432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-({2'-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]-[1,1'-biphenyl]-4-yl}methyl)-1H-imidazole-5-carboxylate

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
10.123033077

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.716032098127517

> <JCHEM_PKA_STRONGEST_BASIC>
3.925459717923629

> <JCHEM_POLAR_SURFACE_AREA>
143.48

> <JCHEM_REFRACTIVITY>
253.72460000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-({2'-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]-[1,1'-biphenyl]-4-yl}methyl)imidazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1-trityl-1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylate

> <CAS>
144690-92-6

$$$$