Mrv1909 11221903102D          

 37 39  0  0  0  0            999 V2000
    2.9265   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    0.5762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4972    0.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    0.9886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6462    0.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    0.9885    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    0.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -0.2602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6801   -0.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -0.9387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -0.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -0.2617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5122   -1.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8053   -1.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0901   -1.0852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8067   -2.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -1.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243    0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322   -1.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    0.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
  3 19  1  6  0  0  0
  6 20  1  1  0  0  0
  5 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 30 32  1  6  0  0  0
 31 33  1  6  0  0  0
 28 34  1  6  0  0  0
 29 35  1  1  0  0  0
  8 36  2  0  0  0  0
  8 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02557

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t12-,16-,17-,18-,19+,20+,23-/m0/s1

> <INCHI_KEY>
ZPHBZEQOLSRPAK-XLCYBJAPSA-N

> <FORMULA>
C23H34N3O10P

> <MOLECULAR_WEIGHT>
543.5039

> <EXACT_MASS>
543.198180835

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.03084732030686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{[hydroxy({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphoryl]amino}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.15903190633333367

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.994987784822356

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.484790107649144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122134906304457

> <JCHEM_POLAR_SURFACE_AREA>
210.66999999999996

> <JCHEM_REFRACTIVITY>
128.9397

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-6-sulfoquinovose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02557

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02764

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoramidon

> <SALTS>
Phosphoramidon disodium

$$$$