Mrv1909 08262104162D          

 53 54  0  0  1  0            999 V2000
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    1.8983   -3.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    1.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -1.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539    0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4406    3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1517    2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1353    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
  6  7  1  0  0  0  0
 26 27  1  0  0  0  0
  2 14  1  6  0  0  0
 27 28  1  0  0  0  0
  3  4  1  0  0  0  0
 28 29  1  0  0  0  0
 14 15  1  0  0  0  0
 12 30  2  0  0  0  0
 13 31  1  0  0  0  0
  7  8  1  0  0  0  0
  5 16  1  1  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 13 35  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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  4  5  1  0  0  0  0
 33 37  1  0  0  0  0
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  9 10  1  0  0  0  0
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  8 20  1  6  0  0  0
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  2  3  1  0  0  0  0
 40 41  1  0  0  0  0
 20 21  1  0  0  0  0
 41 42  2  0  0  0  0
 10 11  1  0  0  0  0
 42 43  1  0  0  0  0
 21 22  1  0  0  0  0
 43 44  2  0  0  0  0
 44 15  1  0  0  0  0
  5  6  1  0  0  0  0
 17 45  2  0  0  0  0
 21 23  1  0  0  0  0
 45 46  1  0  0  0  0
 11 12  1  0  0  0  0
 46 47  2  0  0  0  0
  9 24  2  0  0  0  0
 47 48  1  0  0  0  0
  1  2  1  0  0  0  0
 48 49  2  0  0  0  0
 49 17  1  0  0  0  0
 50 51  1  0  0  0  0
 11 25  1  1  0  0  0
 51 52  2  0  0  0  0
 12 13  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003191

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N7O6.C2H4O2/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25;1-2(3)4/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49);1H3,(H,3,4)/t27-,28-,29-,30-;/m1./s1

> <INCHI_KEY>
MZWHRPKAHCWTOI-KGURMGBCSA-N

> <FORMULA>
C38H57N7O8

> <MOLECULAR_WEIGHT>
739.915

> <EXACT_MASS>
739.426861823

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9900616027245714

> <JCHEM_AVERAGE_POLARIZABILITY>
73.95294848224711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R)-6-amino-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanoyl]piperidine-4-carboxylic acid; acetic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.6914534204581548

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.101804154122377

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9213476387680632

> <JCHEM_PKA_STRONGEST_BASIC>
10.256745146850815

> <JCHEM_POLAR_SURFACE_AREA>
222.96999999999997

> <JCHEM_REFRACTIVITY>
185.7350999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid; difelikefalin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003191

> <NAME>
Difelikefalin acetate

> <DRUG_DRUGBANK_ID>
DB11938

> <DRUG_NAME>
Difelikefalin

> <CAS_NUMBER>
1024829-44-4

> <UNII>
0P70AR5BYB

$$$$