Mrv1909 11041923362D          

 30 29  0  0  0  0            999 V2000
    3.9688    2.1521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -3.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -0.6091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0382   -1.0217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4718   -1.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6767   -0.6091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -1.8468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1835   -0.6091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4718    0.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0382    0.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -2.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9021   -1.0217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -0.6071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3952   -1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    0.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172   -0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -1.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    0.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4392   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -0.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    1.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161    2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 10 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 10 15  1  0  0  0  0
 24 25  1  0  0  0  0
 18 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001614

> <DATABASE_NAME>
drugbank

> <SMILES>
O.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.H2O/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;1H2/t9-,10-,11+,12-,13+,14-,15-,16-,18-;;/m1../s1

> <INCHI_KEY>
LFZGYTBWUHCAKF-DCNJEFSFSA-N

> <FORMULA>
C18H37ClN2O7S

> <MOLECULAR_WEIGHT>
461.01

> <EXACT_MASS>
460.2010004

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <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 hydrate 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>
DBSALT001614

> <NAME>
Lincomycin hydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB01627

> <DRUG_NAME>
Lincomycin

> <CAS_NUMBER>
7179-49-9

> <UNII>
M6T05Z2B68

$$$$