0G6
  Mrv0541 02241213012D          

 34 35  0  0  0  0            999 V2000
   -2.7331   -1.1420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -0.4197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5097   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    0.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118    0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2353    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -1.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -1.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2786   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    0.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -1.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.7128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.0891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3588    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    1.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    0.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795    1.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.0891    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5487    0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    1.6259    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    0.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 32  1  1  0  0  0
  3  4  2  0  0  0  0
  3 12  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
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  6  0  0  0
 13 16  1  0  0  0  0
 13 33  1  1  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  1  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 31 30  1  0  0  0  0
M  CHG  1  29   1
M  END
> <DATABASE_ID>
DB06841

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)N[C@@]([H])(CCCNC(N)=[NH2+])C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+/m1/s1

> <INCHI_KEY>
InChIKey=KWPACVJPAFGBEQ-IKGGRYGDSA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.672277002473216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
451.222441627

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H32ClN6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino({[(4S)-4-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-6-chloro-5-oxohexyl]amino})methylidene]azanium

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.09463054614079616

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
451.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.767070392736851

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467067956586515

> <JCHEM_PKA_STRONGEST_BASIC>
11.805963469694857

> <JCHEM_POLAR_SURFACE_AREA>
156.14000000000001

> <JCHEM_REFRACTIVITY>
129.9303

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino({[(4S)-4-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-6-chloro-5-oxohexyl]amino})methylidene]azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06841

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-phenylalanyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl)butyl]-L-prolinamide

$$$$