Mrv0541 05041405512D          

 43 47  0  0  1  0            999 V2000
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    0.1268   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9932   -1.7646    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
    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
   -0.0594   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -3.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -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
    0.2761   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -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
    1.7309   -2.5070    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
    5.9493   -0.7027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -3.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -3.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -0.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 13 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21  4  2  0  0  0  0
 21  5  1  0  0  0  0
 22  6  2  0  0  0  0
 22  7  1  0  0  0  0
 23  8  2  0  0  0  0
 23  9  1  0  0  0  0
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 26 13  1  0  0  0  0
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 29 22  1  6  0  0  0
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 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
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 37 29  1  0  0  0  0
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 38 19  1  0  0  0  0
 39 31  2  0  0  0  0
 40  2  1  0  0  0  0
 40 25  1  0  0  0  0
 41  3  1  0  0  0  0
 41 27  1  0  0  0  0
 28 42  1  1  0  0  0
 29 43  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02872

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N=C(N(C(=O)N2CCN(CCO)CC2)[C@]1([H])C1=CC=C(Br)C=C1)C1=C(OCC)C=C(OC)C=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29+/m0/s1

> <INCHI_KEY>
PVRYEWOXWGDQHA-URLMMPGGSA-N

> <FORMULA>
C31H34Br2N4O4

> <MOLECULAR_WEIGHT>
686.434

> <EXACT_MASS>
684.09468089

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3686234578266256

> <JCHEM_AVERAGE_POLARIZABILITY>
65.61079069235657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-1-yl}ethan-1-ol

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.519258330666668

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593096981669113

> <JCHEM_PKA_STRONGEST_BASIC>
6.765764995706258

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
166.88249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02872

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01878

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone

$$$$