558
  Mrv0541 02231214462D          

 24 24  0  0  1  0            999 V2000
    4.9509   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    0.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -0.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
 14  2  1  1  0  0  0
 16  3  1  6  0  0  0
  4 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
 13  8  1  6  0  0  0
  8 20  1  0  0  0  0
 15  9  1  1  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00558

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(OC(=C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1

> <INCHI_KEY>
ARAIBEBZBOPLMB-UFGQHTETSA-N

> <FORMULA>
C12H20N4O7

> <MOLECULAR_WEIGHT>
332.3098

> <EXACT_MASS>
332.133199014

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002828943424081702

> <JCHEM_AVERAGE_POLARIZABILITY>
31.2396189964507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-[(diaminomethylidene)amino]-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-5.8277106326940356

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.792990691810868

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0615720624096743

> <JCHEM_PKA_STRONGEST_BASIC>
11.933899630374624

> <JCHEM_POLAR_SURFACE_AREA>
200.72000000000003

> <JCHEM_REFRACTIVITY>
76.19000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00558

> <SECONDARY_ACCESSION_NUMBERS>
APRD00378

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Zanamivir

> <SYNONYMS>
(2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid; 4-guanidino-2,4-dideoxy-2,3-dehydro-N-acetylneuraminic acid; 4-guanidino-Neu5Ac2en; 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid; 5-acetamido-2,6-anhydro-3,4,5-trideoxy-4-guanidino-D-glycero-D-galacto-non-2-enonic acid; GANA; Zanamivir

> <PRODUCTS>
Dectova; Relenza

$$$$