Mrv1909 12201918082D          

 42 43  0  0  0  0            999 V2000
    2.4989    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6340   -1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    1.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    1.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    1.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    0.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3518   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.4435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9303   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -1.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    1.8560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    1.8560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    2.6809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -0.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 42  1  1  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 34  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 24 33  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03546

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)[C@@]([H])(CCCC1C(O)=N[C@]([H])(N)N[C@]1([H])N)C(O)(O)C(F)(F)F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12?,13-,14+,16+,20-/m1/s1

> <INCHI_KEY>
KOLDLUFBEMUZIM-YNPGLMGXSA-N

> <FORMULA>
C22H30F3N5O8

> <MOLECULAR_WEIGHT>
549.4975

> <EXACT_MASS>
549.204647576

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3158131720266666

> <JCHEM_AVERAGE_POLARIZABILITY>
50.68183320593414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({4-[(3R)-6-[(2R,6S)-2,6-diamino-4-hydroxy-1,2,5,6-tetrahydropyrimidin-5-yl]-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.315719748597322

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2234296383795855

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.700410105246331

> <JCHEM_PKA_STRONGEST_BASIC>
7.741410420267591

> <JCHEM_POLAR_SURFACE_AREA>
240.81999999999994

> <JCHEM_REFRACTIVITY>
123.08569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03546

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-glutamic acid

$$$$