Mrv1909 06012021192D          

 24 24  0  0  1  0            999 V2000
   -4.0713   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9279    0.1885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6423   -1.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -0.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    1.4260    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2154   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    2.2510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.2147    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    0.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -1.0489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    2.2510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    1.4260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2134    3.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    2.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    2.2510    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 13  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
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 20 24  1  0  0  0  0
 23 20  1  0  0  0  0
 21 11  1  0  0  0  0
M  CHG  3  13   1  16  -1  21  -1
M  END
> <DATABASE_ID>
DBMET03155

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13Cl2N2O8P/c12-10(13)11(17)14-8(5-23-24(20,21)22)9(16)6-1-3-7(4-2-6)15(18)19/h1-4,8-10,16H,5H2,(H,14,17)(H2,20,21,22)/q-1/t8-,9-/m1/s1

> <INCHI_KEY>
PDUYWNINWLMONM-RKDXNWHRSA-N

> <FORMULA>
C11H13Cl2N2O8P

> <MOLECULAR_WEIGHT>
403.11

> <EXACT_MASS>
401.9792064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.54173396082059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloro-N-[(1R,2R)-1-hydroxy-1-(4-nitrophenyl)-3-(phosphonooxido)propan-2-yl]acetamide

> <ALOGPS_LOGP>
0.47

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_POLAR_SURFACE_AREA>
159.23

> <JCHEM_REFRACTIVITY>
83.06939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-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>
DBMET03155

> <NAME>
Chloramphenicol Phosphate

$$$$