Mrv1909 11261921502D          

 43 44  0  0  0  0            999 V2000
   -0.8502    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    3.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    3.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    2.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    2.2689    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9938    3.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    2.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2933    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5647    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8502   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -3.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    2.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -0.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    2.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    3.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    3.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    1.7573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    2.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
 11  5  1  1  0  0  0
 18  5  1  1  0  0  0
  5 36  1  0  0  0  0
 13  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  7 38  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  2  0  0  0  0
  8 39  1  0  0  0  0
  9 29  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 29  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB02747

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(N([H])[H])=[N+]([H])CCC[C@H](N([H])C(=O)[C@H](CCC1=CC=CC=C1)N([H])[C@H](C)C(O)=O)C(=O)N([H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1

> <INCHI_KEY>
HDGWGGCPTVXRNA-QMMLZNLJSA-O

> <FORMULA>
C25H35N6O4

> <MOLECULAR_WEIGHT>
483.5832

> <EXACT_MASS>
483.271978638

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.91774469808678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S)-4-[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanamido]-4-(phenylcarbamoyl)butyl](diaminomethylidene)azanium

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.27219252238469127

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.540366673339172

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.455260769057253

> <JCHEM_PKA_STRONGEST_BASIC>
10.865138163451725

> <JCHEM_POLAR_SURFACE_AREA>
173.54000000000002

> <JCHEM_REFRACTIVITY>
144.99299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02747

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01886

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium

$$$$