Mrv0541 05041405512D          

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    2.0342   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5198   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    0.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -0.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5808   -0.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  2  0  0  0  0
 13 12  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB04144

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N=C(N(C(=O)N2CCNCC2)[C@]1([H])C1=CC=C(Cl)C=C1)C1=C(OC(C)C)C=C(OC)C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28+/m0/s1

> <INCHI_KEY>
ZXIPEZDMQNYFOO-WUFINQPMSA-N

> <FORMULA>
C30H32Cl2N4O3

> <MOLECULAR_WEIGHT>
567.506

> <EXACT_MASS>
566.185146324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.868572320549441

> <JCHEM_AVERAGE_POLARIZABILITY>
59.50514608653998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazine

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.913471532000001

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.818084383581598

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
154.07829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04144

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01877

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone

$$$$