Mrv1909 06012021542D          

 32 33  0  0  1  0            999 V2000
   -3.4815   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -0.0548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7671    0.7701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0526   -0.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815    1.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    2.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250   -1.7048    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1960    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    2.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394   -1.2923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.6250   -2.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    2.0076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    3.2451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    3.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    3.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3381    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    2.4201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6237    2.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0907    3.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8052    2.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    3.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  6  0  0  0
 21 23  1  0  0  0  0
 24 27  1  6  0  0  0
 25 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  1  0  0  0
 26 24  1  0  0  0  0
 22 26  1  0  0  0  0
 26 29  1  1  0  0  0
 31 30  1  0  0  0  0
 31 32  2  0  0  0  0
 23 13  1  0  0  0  0
M  CHG  2  14   1  17  -1
M  END
> <DATABASE_ID>
DBMET03169

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]([C@@H](COC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20Cl2N2O11/c18-14(19)15(26)20-8(9(22)6-1-3-7(4-2-6)21(29)30)5-31-17-12(25)10(23)11(24)13(32-17)16(27)28/h1-4,8-14,17,22-25H,5H2,(H,20,26)(H,27,28)/t8-,9-,10+,11+,12-,13+,17?/m1/s1

> <INCHI_KEY>
UARPTSDFEIFMJP-MHAOEYFFSA-N

> <FORMULA>
C17H20Cl2N2O11

> <MOLECULAR_WEIGHT>
499.25

> <EXACT_MASS>
498.0444149

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.011332592493319

> <JCHEM_AVERAGE_POLARIZABILITY>
43.294663770376886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.5718576196666667

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.935942469535473

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1185291689513885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4203684124308285

> <JCHEM_POLAR_SURFACE_AREA>
208.91999999999996

> <JCHEM_REFRACTIVITY>
104.47719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,14R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03169

> <NAME>
Chloramphenicol Glucuronide

$$$$