160933
  -OEChem-06012017293D

 42 42  0     1  0  0  0  0  0999 V2000
    5.3658   -2.2615   -1.1276 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    0.5722   -0.7796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -2.0187    0.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    2.2002    0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -0.1811   -2.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -2.1461    2.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    4.3023   -0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340    0.5944   -0.0237 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7400   -0.2366   -2.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.2565   -0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521    0.1024   -0.8729 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1359    0.0871   -0.4526 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1532   -0.6101    0.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3018   -0.4233    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    1.6129   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    0.1206    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -0.7931   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -0.3616   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.2944    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -0.6194   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -0.0757   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -2.6583    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   -0.7274   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    3.5623    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -4.1175    1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    4.0380    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.2971   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -0.2020    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    2.0280   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    1.8834   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -0.3596    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    0.4150    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -1.2297   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    0.7217    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -0.9212   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794   -0.8490    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -4.5554    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -4.6274    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -4.2491    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    3.6065    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    5.1276    2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    3.7607    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 18  2  0  0  0  0
  6 22  2  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 22 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <DATABASE_ID>
DBMET03160

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RBAMFWWUJRFUPC-CHWSQXEVSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16Cl2N2O7/c1-8(20)25-7-12(18-15(22)14(16)17)13(26-9(2)21)10-3-5-11(6-4-10)19(23)24/h3-6,12-14H,7H2,1-2H3,(H,18,22)/t12-,13-/m1/s1

> <INCHI_KEY>
RBAMFWWUJRFUPC-CHWSQXEVSA-N

> <FORMULA>
C15H16Cl2N2O7

> <MOLECULAR_WEIGHT>
407.2

> <EXACT_MASS>
406.0334563

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014473423622580804

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60301079783741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-3-(acetyloxy)-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.7609543086666668

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.833097062147143

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7067243546398085

> <JCHEM_POLAR_SURFACE_AREA>
124.83999999999997

> <JCHEM_REFRACTIVITY>
90.4995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 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

$$$$