Mrv1909 11041923372D          

 29 29  0  0  1  0            999 V2000
    6.2312   -0.5118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    0.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2577    0.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6913    0.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    1.6184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5426    0.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4029    0.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6913    2.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2577    2.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -0.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.6184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1214    0.3808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913    2.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    0.7954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1758   -0.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214    2.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    0.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    1.5789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2196    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    1.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    3.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  9 14  1  0  0  0  0
 23 24  1  0  0  0  0
 17 26  1  6  0  0  0
 23 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000109

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]1(C[C@@H](CCC)CN1C)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34N2O6S.ClH/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H/t9-,10-,11+,12-,13+,14-,15-,16-,18-;/m1./s1

> <INCHI_KEY>
POUMFISTNHIPTI-BOMBIWCESA-N

> <FORMULA>
C18H35ClN2O6S

> <MOLECULAR_WEIGHT>
443.0

> <EXACT_MASS>
442.1904357

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.696068056499946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.3168542156666674

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.97495708231908

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.365502680731499

> <JCHEM_PKA_STRONGEST_BASIC>
7.970140139750563

> <JCHEM_POLAR_SURFACE_AREA>
122.49000000000001

> <JCHEM_REFRACTIVITY>
102.66629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atovaquone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000109

> <NAME>
Lincomycin hydrochloride

> <DRUG_DRUGBANK_ID>
DB01627

> <DRUG_NAME>
Lincomycin

> <CAS_NUMBER>
859-18-7

> <UNII>
GCW8Y9936L

$$$$