Mrv1909 09282017452D          

 30 30  0  0  0  0            999 V2000
    1.9470    0.4071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9470   -0.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    0.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3751   -0.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3751    0.4071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2287    0.8201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2079    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    0.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.8318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5835    0.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    0.4101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2525    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079    1.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    1.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6626   -1.6548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -0.3751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0906   -0.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162    2.0591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    1.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -0.9452    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  6  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
  9 16  1  1  0  0  0
 17 14  1  0  0  0  0
  4 18  1  1  0  0  0
  3 19  1  6  0  0  0
  5 20  1  6  0  0  0
 21 10  1  0  0  0  0
 15 22  1  1  0  0  0
 17 23  1  1  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
  1 28  1  1  0  0  0
  6 29  1  1  0  0  0
  9  4  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001163

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/t9-,10+,11-,12+,13-,14+,15+,16+,18+;/m0./s1

> <INCHI_KEY>
AUODDLQVRAJAJM-XJQDNNTCSA-N

> <FORMULA>
C18H34Cl2N2O5S

> <MOLECULAR_WEIGHT>
461.44

> <EXACT_MASS>
460.1565488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0013564788548301

> <JCHEM_AVERAGE_POLARIZABILITY>
44.82175524036731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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]-1-methyl-4-propylpyrrolidine-2-carboxamide hydrochloride

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.0377376403333325

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.078517579630162

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.412864458097758

> <JCHEM_PKA_STRONGEST_BASIC>
7.551882356072365

> <JCHEM_POLAR_SURFACE_AREA>
102.26

> <JCHEM_REFRACTIVITY>
105.71729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clindamycin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001163

> <NAME>
Clindamycin hydrochloride

> <DRUG_DRUGBANK_ID>
DB01190

> <DRUG_NAME>
Clindamycin

> <CAS_NUMBER>
21462-39-5

> <UNII>
T20OQ1YN1W

$$$$