Mrv0541 02231216222D          

 30 31  0  0  1  0            999 V2000
   -0.9836   -3.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -2.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8755   -2.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6291   -2.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3436   -2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7726   -2.4549    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4870   -2.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1851   -3.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601   -1.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -3.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1560   -4.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359   -3.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4004   -4.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -2.1850    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
  5  3  1  6  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  1  0  0  0
 13 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02666

> <DATABASE_NAME>
drugbank

> <SMILES>
OCN(O)[C@@H](CCCN1C(=O)N[C@]2(O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C1=O)C(O)=O

> <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>
InChIKey=MAXSFYCTFIBEAR-MHHWUYOGSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
39.11100589214894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
459.089024317

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H22N3O13P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-[(5R,7S,8R,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_MASS>
459.2998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4170557721118247

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2205103852690353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.795885195562658

> <JCHEM_POLAR_SURFACE_AREA>
246.85999999999996

> <JCHEM_REFRACTIVITY>
89.70379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-[(5R,7S,8R,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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02666

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(C8-R)-Hydantocidin 5'-Phosphate

$$$$