Mrv1909 01032022132D          

 24 24  0  0  0  0            999 V2000
    0.3572   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -0.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
 16  2  1  6  0  0  0
 18  3  1  1  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
 12  8  1  1  0  0  0
  8 21  1  0  0  0  0
 14  9  1  6  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
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  1  0  0  0
 18 20  1  0  0  0  0
 21 23  1  0  0  0  0
 13 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03420

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O[C@H](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/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7+,8+,9+,10+/m0/s1

> <INCHI_KEY>
DAAUVSVERFXBSX-IHICSVBISA-N

> <FORMULA>
C12H22N4O7

> <MOLECULAR_WEIGHT>
334.3257

> <EXACT_MASS>
334.148849078

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005914198199752971

> <JCHEM_AVERAGE_POLARIZABILITY>
32.03566903253606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-4-[(diaminomethylidene)amino]-5-acetamido-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-5.876338823894986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.912011560271212

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.353888550952383

> <JCHEM_PKA_STRONGEST_BASIC>
12.105290787751025

> <JCHEM_POLAR_SURFACE_AREA>
200.72000000000003

> <JCHEM_REFRACTIVITY>
74.73190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03420

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-deoxy-4-guanidino-5-N-acetyl-neuraminic acid

> <SYNONYMS>
(2R,4S,5R,6R)-5-Acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

$$$$