Mrv1909 01152019172D          

 28 29  0  0  0  0            999 V2000
    1.7834    0.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7793   -0.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.9159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2051   -0.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2092    0.3157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4962    0.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4877    0.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4877   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    0.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7756    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.3188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4836   -1.7398    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    1.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    0.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172   -0.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    1.5606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6502    2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792    2.1481    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  1  0  0  0  0
  1  2  1  0  0  0  0
  3 16  1  1  0  0  0
  1  6  1  0  0  0  0
  7 17  1  1  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
  6 19  1  6  0  0  0
  4  5  1  0  0  0  0
  5 20  1  6  0  0  0
  7 12  1  0  0  0  0
  4 21  1  1  0  0  0
  8  9  1  0  0  0  0
 13 22  2  0  0  0  0
  9 10  1  0  0  0  0
 15 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 23 25  1  1  0  0  0
  5  6  1  0  0  0  0
 15 26  1  1  0  0  0
 11 13  1  1  0  0  0
  1 27  1  1  0  0  0
  7  8  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11537

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC(=O)[C@@H]1C[C@H](CC)CCN1)([C@H](C)Cl)[C@@]1([H])O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1

> <INCHI_KEY>
HBJOXQRURQPDEX-MHXMMLMNSA-N

> <FORMULA>
C17H31ClN2O5S

> <MOLECULAR_WEIGHT>
410.95

> <EXACT_MASS>
410.164221

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9869698311253499

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35375149831109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-ethylpiperidine-2-carboxamide

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.5767359729999999

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.061016418935885

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.40579923988686

> <JCHEM_PKA_STRONGEST_BASIC>
8.879543650543969

> <JCHEM_POLAR_SURFACE_AREA>
111.05000000000001

> <JCHEM_REFRACTIVITY>
100.4996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+00 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>
DB11537

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Pirlimycin

> <SYNONYMS>
Pirlimycin; Pirlimycina; Pirlimycine; Pirlimycinum

> <INTERNATIONAL_BRANDS>
Pirsue

> <SALTS>
Pirlimycin hydrochloride

$$$$