Mrv1652310211604152D          

 46 45  0  0  1  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8039    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9474    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    5.9072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3776    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    5.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    8.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    9.6197    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13034

> <DATABASE_NAME>
drugbank

> <SMILES>
CSCC[C@H](NC=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N6O12S2/c1-13(2)8-17(26(43)44)32-24(41)15(4-5-20(35)36)30-25(42)18(11-45)29-19(34)10-27-22(39)16(9-21(37)38)31-23(40)14(28-12-33)6-7-46-3/h12-18,45H,4-11H2,1-3H3,(H,27,39)(H,28,33)(H,29,34)(H,30,42)(H,31,40)(H,32,41)(H,35,36)(H,37,38)(H,43,44)/t14-,15-,16-,17-,18-/m0/s1

> <INCHI_KEY>
WFZPJYYCTSHDJI-ATIWLJMLSA-N

> <FORMULA>
C26H42N6O12S2

> <MOLECULAR_WEIGHT>
694.77

> <EXACT_MASS>
694.230213164

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.63709308705967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-4-carboxy-2-[(2R)-2-{2-[(2S)-3-carboxy-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]propanamido]acetamido}-3-sulfanylpropanamido]butanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-3.100794759666666

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8965528980564135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.391323737372978

> <JCHEM_POLAR_SURFACE_AREA>
286.49999999999994

> <JCHEM_REFRACTIVITY>
162.75809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-4-carboxy-2-[(2R)-2-{2-[(2S)-3-carboxy-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]propanamido]acetamido}-3-sulfanylpropanamido]butanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13034

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Foxy-5

$$$$