Mrv0541 02231217442D          

 43 44  0  0  1  0            999 V2000
    0.6188    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    3.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    4.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    3.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0197    4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    5.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    5.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    6.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    6.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    8.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    9.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    9.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    9.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    7.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    7.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    8.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    3.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    2.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    1.6954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9395    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602    1.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303    3.0986    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04525

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCNC(=O)[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)C(O)=O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m1/s1

> <INCHI_KEY>
InChIKey=PUAJYWYRZTYQKS-DHIUTWEWSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
60.8832586266436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
599.247894419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H37N3O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(carboxymethoxy)-5-[(2R)-2-[(2R)-2-(3-carboxypropanamido)-3-phenylpropanamido]-2-(pentylcarbamoyl)ethyl]benzoic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
2.0042278556666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
599.6289

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.847700448150958

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.986123554457216

> <JCHEM_PKA_STRONGEST_BASIC>
-1.747449615977596

> <JCHEM_POLAR_SURFACE_AREA>
208.42999999999998

> <JCHEM_REFRACTIVITY>
152.36730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(carboxymethoxy)-5-[(2R)-2-[(2R)-2-(3-carboxypropanamido)-3-phenylpropanamido]-2-(pentylcarbamoyl)ethyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04525

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3-Carboxypropanoyl)Amino] -3-Phenylpropanoyl}Amino)-3-Oxo-3-(Pentylamino)Propyl]Benzoic Acid

$$$$