Mrv1572004121620262D          

 39 39  0  0  0  0            999 V2000
   -4.1588    0.6730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8087    0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9715    0.5188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6214    0.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    1.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8921    1.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.2645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6501   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0003    0.3605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -0.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -0.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297    2.0774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000   -0.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9709    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545   -0.6063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3754   -1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    1.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.8272    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3791    0.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -0.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217    0.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799    2.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672   -2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217   -0.1770    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.0214   -2.4774    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  1  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 12 14  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 15  6  1  0  0  0  0
 16 13  1  6  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 21 18  1  0  0  0  0
 22  2  2  0  0  0  0
  8 23  1  6  0  0  0
 24 17  1  0  0  0  0
 25  9  2  0  0  0  0
 26 17  2  0  0  0  0
  3 27  1  6  0  0  0
  5 28  1  6  0  0  0
 10 29  1  1  0  0  0
 15 30  1  6  0  0  0
 31 18  2  0  0  0  0
 32 23  1  0  0  0  0
 33 21  2  0  0  0  0
 34 32  1  0  0  0  0
 35 32  1  0  0  0  0
 36 31  1  0  0  0  0
 37 36  2  0  0  0  0
 15 10  1  0  0  0  0
 21 12  1  0  0  0  0
 37 33  1  0  0  0  0
M  CHG  4  20  -1  24  -1  38   1  39   1
M  END
> <DATABASE_ID>
DBSALT001879

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CC(C)C[C@H](NP([O-])(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H34N3O10P.2Na/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15;;/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34);;/q;2*+1/p-2/t12-,16-,17-,18-,19+,20+,23-;;/m0../s1

> <INCHI_KEY>
OQKHVXFOYFBMDJ-ODIUWQMJSA-L

> <FORMULA>
C23H32N3Na2O10P

> <MOLECULAR_WEIGHT>
587.473

> <EXACT_MASS>
587.1620698

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.752784196231495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2S)-3-(1H-indol-3-yl)-2-[(2S)-4-methyl-2-[({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phosphinato)amino]pentanamido]propanoate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.15903190633333367

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.994987784822356

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.484790107649145

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122134906304453

> <JCHEM_POLAR_SURFACE_AREA>
216.32999999999996

> <JCHEM_REFRACTIVITY>
138.65509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (2S)-3-(1H-indol-3-yl)-2-[(2S)-4-methyl-2-({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphinato}amino)pentanamido]propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001879

> <NAME>
Phosphoramidon disodium

> <DRUG_DRUGBANK_ID>
DB02557

> <DRUG_NAME>
Phosphoramidon

> <CAS_NUMBER>
164204-38-0

> <UNII>
3F7O684NXF

$$$$