Mrv1909 02132120362D          

 39 41  0  0  0  0            999 V2000
   -2.3214    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    1.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -0.6129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -0.6853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9183   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160   -1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    0.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -0.7601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -0.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0597    0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    1.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4798    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    2.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722    2.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -0.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281   -0.7601    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281    0.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531   -0.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281   -1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 34  1  6  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16514

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C2=CC3=C(N2)C=CC=C3OC)C(=O)COP(O)(O)=O)CCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N4O9P/c1-13(2)9-18(28-24(32)19-11-15-16(26-19)5-4-6-21(15)36-3)23(31)27-17(10-14-7-8-25-22(14)30)20(29)12-37-38(33,34)35/h4-6,11,13-14,17-18,26H,7-10,12H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)(H2,33,34,35)/t14-,17-,18-/m0/s1

> <INCHI_KEY>
FQKALOFOWPDTED-WBAXXEDZSA-N

> <FORMULA>
C24H33N4O9P

> <MOLECULAR_WEIGHT>
552.521

> <EXACT_MASS>
552.198515657

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.920550501488514

> <JCHEM_AVERAGE_POLARIZABILITY>
54.40624403960693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S)-3-[(2S)-2-[(4-methoxy-1H-indol-2-yl)formamido]-4-methylpentanamido]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butoxy]phosphonic acid

> <JCHEM_LOGP>
0.19484032433333373

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2370834099054315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2077710859326907

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5537741804732432

> <JCHEM_POLAR_SURFACE_AREA>
196.14999999999995

> <JCHEM_REFRACTIVITY>
135.4882

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16514

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-07304814

$$$$