Mrv2304 09212322242D          

 50 51  0  0  1  0            999 V2000
   -4.1027   -4.5375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.9113    0.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -0.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -0.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -1.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9277   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6737    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -6.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    6.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    4.5375    0.0000 C   0  0  0  0  0  0  0  0  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
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 43 50  1  0  0  0  0
M  CHG  2   1   1  12  -1
M  END
> <DATABASE_ID>
DB18407

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NC(CO)(CO)CO.OP([O-])(=O)OCO[C@H]1CC2(CCC1(CC2)NC(=O)COC1=CC=C(Cl)C(F)=C1)NC(=O)COC1=CC=C(Cl)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27Cl2F2N2O9P.C4H11NO3.Na/c26-17-3-1-15(9-19(17)28)37-12-22(32)30-24-5-7-25(8-6-24,21(11-24)39-14-40-41(34,35)36)31-23(33)13-38-16-2-4-18(27)20(29)10-16;5-4(1-6,2-7)3-8;/h1-4,9-10,21H,5-8,11-14H2,(H,30,32)(H,31,33)(H2,34,35,36);6-8H,1-3,5H2;/q;;+1/p-1/t21-,24?,25?;;/m0../s1

> <INCHI_KEY>
RQOVFRFZOGXABE-IPMISBIPSA-M

> <FORMULA>
C29H37Cl2F2N3NaO12P

> <MOLECULAR_WEIGHT>
782.48

> <EXACT_MASS>
781.1357666

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9608655357631

> <JCHEM_AVERAGE_POLARIZABILITY>
59.079518822445934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-amino-2-(hydroxymethyl)propane-1,3-diol {[(2S)-1,4-bis[2-(4-chloro-3-fluorophenoxy)acetamido]bicyclo[2.2.2]octan-2-yl]oxy}methyl hydrogen phosphate

> <JCHEM_LOGP>
0.8874724116342163

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.51535423811007

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4270064832428546

> <JCHEM_PKA_STRONGEST_BASIC>
3.2086358986835526

> <JCHEM_POLAR_SURFACE_AREA>
155.48

> <JCHEM_REFRACTIVITY>
139.35649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
sodium tris buffer {[(2S)-1,4-bis[2-(4-chloro-3-fluorophenoxy)acetamido]bicyclo[2.2.2]octan-2-yl]oxy}methyl hydrogen phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18407

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ABBV-CLS-7262

> <SYNONYMS>
Sodium ({(2S)-1,4-bis[2-(4-chloro-3- fluorophenoxy)acetamido]bicyclo[2.2.2]octan-2- yl}oxy)methyl hydrogen phosphate - 2-amino-2- (hydroxymethyl)propane-1,3-diol (1/1/1)

$$$$