Mrv1909 01272020282D          

 49 51  0  0  0  0            999 V2000
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   -2.1270   -1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1311   -0.2029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9720   -1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -1.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    1.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -2.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -0.8610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7117   -1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
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  1  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB05155

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/t28-,29-,30-,31-/m1/s1

> <INCHI_KEY>
DBOGGOVKHSCMNB-OMRVPHBLSA-N

> <FORMULA>
C36H49N9O4

> <MOLECULAR_WEIGHT>
671.847

> <EXACT_MASS>
671.390751094

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.846739773646969

> <JCHEM_AVERAGE_POLARIZABILITY>
74.14380158954827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-N-[(1R)-4-carbamimidamido-1-{[(pyridin-4-yl)methyl]carbamoyl}butyl]hexanamide

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.1215495223931056

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.621455688006732

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.17934375253419

> <JCHEM_PKA_STRONGEST_BASIC>
11.687289817475945

> <JCHEM_POLAR_SURFACE_AREA>
217.21

> <JCHEM_REFRACTIVITY>
197.9539

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05155

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CR665

$$$$