Mrv1909 01152019172D          

 30 29  0  0  1  0            999 V2000
    4.4092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661   -2.2441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -0.1627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5010   -0.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -1.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9246   -0.9949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9287   -0.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2158    0.2485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7678   -0.1710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7678   -0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438   -0.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438   -0.1710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0558    0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -0.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.2498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2031   -2.2252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846    0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407    0.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -1.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    1.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    1.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6301    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.6623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -2.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5 18  1  1  0  0  0
  3  8  1  0  0  0  0
  9 19  1  1  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  5  6  1  0  0  0  0
  8 21  1  6  0  0  0
  6  7  1  0  0  0  0
  7 22  1  6  0  0  0
  9 14  1  0  0  0  0
  6 23  1  1  0  0  0
 10 11  1  0  0  0  0
 15 24  2  0  0  0  0
 11 12  1  0  0  0  0
 17 25  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
 13 14  1  0  0  0  0
 25 27  1  1  0  0  0
  7  8  1  0  0  0  0
 17 28  1  1  0  0  0
 13 15  1  1  0  0  0
  3 29  1  1  0  0  0
  9 10  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001696

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.[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.ClH.H2O/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);1H;1H2/t8-,9+,10-,11+,12-,13+,14+,15+,17+;;/m0../s1

> <INCHI_KEY>
CHAZSEMQYSZBFN-RWMVMHIMSA-N

> <FORMULA>
C17H34Cl2N2O6S

> <MOLECULAR_WEIGHT>
465.43

> <EXACT_MASS>
464.1514634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9869698311253499

> <JCHEM_AVERAGE_POLARIZABILITY>
42.362640459872736

> <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 hydrate hydrochloride

> <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>
DBSALT001696

> <NAME>
Pirlimycin hydrochloride

> <DRUG_DRUGBANK_ID>
DB11537

> <DRUG_NAME>
Pirlimycin

> <CAS_NUMBER>
77495-92-2

> <UNII>
8S09O559AQ

$$$$