Mrv1909 01152019072D          

 31 32  0  0  0  0            999 V2000
    4.4641    0.6466    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    0.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    2.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    2.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -0.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    0.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    1.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -2.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -0.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    0.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -2.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    1.0894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -0.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -2.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469    0.6044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2018    1.3890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0268    1.3891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2818    0.6044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6920   -0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384   -0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -1.3425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0793   -0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    1.6009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
 19  3  1  6  0  0  0
 20  4  1  6  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7 24  2  0  0  0  0
 11 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 29  2  0  0  0  0
 14 30  1  0  0  0  0
 18 15  1  1  0  0  0
 15 24  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 28 17  1  6  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04460

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)N(CCC[C@H](N(O)CO)C(O)=O)C(=O)[C@]11O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7+,8+,9+,13-/m0/s1

> <INCHI_KEY>
MAXSFYCTFIBEAR-FUIMDIGMSA-N

> <FORMULA>
C13H22N3O13P

> <MOLECULAR_WEIGHT>
459.2998

> <EXACT_MASS>
459.089024317

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9195213280114762

> <JCHEM_AVERAGE_POLARIZABILITY>
39.308275283559155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-3.6540424720000004

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4206843334293344

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2205103852690353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.795885195562658

> <JCHEM_POLAR_SURFACE_AREA>
246.85999999999999

> <JCHEM_REFRACTIVITY>
89.7038

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04460

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02811

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(C8-S)-Hydantocidin 5'-phosphate

$$$$