Mrv1652309122100032D          

 51 53  0  0  0  0            999 V2000
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    4.1124   -8.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3023   -6.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9226   -6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6525   -4.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -3.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0829   -4.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133   -3.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -4.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -4.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -3.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4036   -2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9437   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737   -4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636   -4.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -5.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2728   -6.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4332   -6.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -7.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2221   -7.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -7.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -6.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
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  9 17  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 28  2  0  0  0  0
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 31 32  2  0  0  0  0
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 37 39  1  0  0  0  0
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 36 41  1  0  0  0  0
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 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 46  1  0  0  0  0
  5 47  1  0  0  0  0
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 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259463

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)NC(C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N5O7/c1-38(2,3)32(41-36(48)50-7)34(46)40-30(23-26-15-11-9-12-16-26)31(45)25-44(43-35(47)33(39(4,5)6)42-37(49)51-8)24-27-19-21-29(22-20-27)28-17-13-10-14-18-28/h9-22,30-33,45H,23-25H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)

> <INCHI_KEY>
UZZKRELETVORAI-UHFFFAOYSA-N

> <FORMULA>
C39H53N5O7

> <MOLECULAR_WEIGHT>
703.881

> <EXACT_MASS>
703.394499067

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
76.65361231285205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-{1-[N'-({[1,1'-biphenyl]-4-yl}methyl)-N'-(2-hydroxy-3-{2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido}-4-phenylbutyl)hydrazinecarbonyl]-2,2-dimethylpropyl}carbamate

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.371670272999999

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.09918657284857

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.039877119213015

> <JCHEM_PKA_STRONGEST_BASIC>
1.383367542892941

> <JCHEM_POLAR_SURFACE_AREA>
158.32999999999998

> <JCHEM_REFRACTIVITY>
194.33140000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[1-(N'-{[1,1'-biphenyl]-4-ylmethyl}-N'-(2-hydroxy-3-{2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido}-4-phenylbutyl)hydrazinecarbonyl)-2,2-dimethylpropyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0259463

> <GENERIC_NAME>
1-(4-Biphenylyl)-4(S)-hydroxy-5(S)-2,5-bis((N-(methoxycarbonyl-)-L-tert-leucinyl)amino)-6-phenyl-2-azahexane

$$$$