Mrv1909 01282023412D          

 25 25  0  0  0  0            999 V2000
    0.3545    0.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -1.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    0.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    2.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    2.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    0.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -1.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -0.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    0.9506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -0.2804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.1256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3867   -0.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0699   -0.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0957    0.1256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3867    1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3867    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  1  0  0  0
  2 23  1  0  0  0  0
 18  3  1  6  0  0  0
  4 19  2  0  0  0  0
  5 19  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  1  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  1  0  0  0  0
 10 22  2  3  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 25  1  6  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12791

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7+,9+,10+,11+/m0/s1

> <INCHI_KEY>
QNRRHYPPQFELSF-CNYIRLTGSA-N

> <FORMULA>
C13H22N4O7

> <MOLECULAR_WEIGHT>
346.3364

> <EXACT_MASS>
346.148849078

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003301246774552409

> <JCHEM_AVERAGE_POLARIZABILITY>
33.07455646991599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-carbamimidamido-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-5.130662052726251

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.069625003093964

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.124840907541348

> <JCHEM_PKA_STRONGEST_BASIC>
11.64931757382694

> <JCHEM_POLAR_SURFACE_AREA>
187.22

> <JCHEM_REFRACTIVITY>
91.234

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lometrexol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12791

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Laninamivir

> <SYNONYMS>
Laninamivir; Laninamivirum

$$$$