Mrv1909 06012021222D          

 23 23  0  0  1  0            999 V2000
   -1.6740    2.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    2.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    1.1234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3885    0.2984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1030    1.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.1140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    2.7734    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8174   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -1.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    2.3609    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4693    3.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   -2.1765    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319   -0.9390    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -0.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -2.1765    0.0000 C   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  1  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  2  0  0  0  0
 23 21  1  0  0  0  0
 21 13  1  0  0  0  0
M  CHG  2  14   1  17  -1
M  END
> <DATABASE_ID>
DBMET03158

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1

> <INCHI_KEY>
VVOIFRARHIZCJD-GHMZBOCLSA-N

> <FORMULA>
C13H14Cl2N2O6

> <MOLECULAR_WEIGHT>
365.16

> <EXACT_MASS>
364.0228916

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01659236563477905

> <JCHEM_AVERAGE_POLARIZABILITY>
32.335137111358996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl acetate

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.3198288983333335

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.564580053642175

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.772832515102813

> <JCHEM_PKA_STRONGEST_BASIC>
-3.420781519449418

> <JCHEM_POLAR_SURFACE_AREA>
118.76999999999998

> <JCHEM_REFRACTIVITY>
81.348

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 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>
DBMET03158

> <NAME>
Chloramphenicol 3-acetate

$$$$