Mrv1909 12221902572D          

 60 61  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    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
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -3.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    3.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -4.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4443   -0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0014    2.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443    3.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 33  2  0  0  0  0
  4 34  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 51  1  0  0  0  0
  6 18  1  0  0  0  0
  6 52  1  0  0  0  0
  7 21  1  0  0  0  0
 23  7  1  6  0  0  0
  7 53  1  0  0  0  0
  8 22  1  0  0  0  0
 24  8  1  6  0  0  0
  8 54  1  0  0  0  0
  9 33  1  0  0  0  0
  9 39  1  0  0  0  0
  9 55  1  0  0  0  0
 10 34  1  0  0  0  0
 10 40  1  0  0  0  0
 10 56  1  0  0  0  0
 11 37  1  0  0  0  0
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 12 38  1  0  0  0  0
 12 59  1  0  0  0  0
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 14 16  1  6  0  0  0
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 20 28  1  0  0  0  0
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 42 46  2  0  0  0  0
 43 47  1  0  0  0  0
 44 48  2  0  0  0  0
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 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03648

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])CCCC[C@H](N([H])C(=O)[C@@H](CCCC)CN([H])N([H])C[C@@H](CCCC)C(=O)N([H])[C@@H](CCCCN([H])[H])C(=O)N([H])C1=CC=CC=C1)C(=O)N([H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t29-,30+,33-,34-/m0/s1

> <INCHI_KEY>
YFMXWONORHSZEM-DDOVKQMLSA-N

> <FORMULA>
C38H62N8O4

> <MOLECULAR_WEIGHT>
694.966

> <EXACT_MASS>
694.489402508

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0440867812933345

> <JCHEM_AVERAGE_POLARIZABILITY>
80.29832819336303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2R)-2-({2-[(2S)-2-{[(1S)-5-amino-1-(phenylcarbamoyl)pentyl]carbamoyl}-2-butylethyl]hydrazin-1-yl}methyl)hexanamido]-N-phenylhexanamide

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
4.1287028459999995

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.913781235160998

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438096568327374

> <JCHEM_PKA_STRONGEST_BASIC>
10.502226823241989

> <JCHEM_POLAR_SURFACE_AREA>
192.50000000000003

> <JCHEM_REFRACTIVITY>
223.31999999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03648

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,2'S)-2,2'-(1,2-Hydrazinediylbis{methylene[(2S)-1-oxo-2,1-hexanediyl]imino})bis(6-amino-N-phenylhexanamide)

$$$$