83948
  -OEChem-06012017243D

 37 37  0     1  0  0  0  0  0999 V2000
    5.6809   -0.9594   -1.3661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1616    1.4093    0.2739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -1.6200   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    2.0224    2.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    1.3520   -1.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -2.6772    1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439    0.7787    0.3686 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4508    0.9696   -1.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    0.2733    0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142    0.7534   -0.5726 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3325    0.7115    0.1047 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3508   -0.3755    0.5927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0985   -0.0764    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    2.0840    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    0.1624   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -0.0470    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    0.6388   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    0.4389   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    0.2293    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    0.4723   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -2.6886    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    0.0626   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -3.9143   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    0.8356   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.5103    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    2.4732    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    2.8047    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -0.2672    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    0.1272   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -0.2266    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    0.6201   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    0.2487    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.9205    2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758   -0.5463    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -4.1180   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -3.7744   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -4.7710   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
DBMET03159

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
WEYAPUCXWINQDH-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>
-0.016631138990088095

> <JCHEM_AVERAGE_POLARIZABILITY>
32.46724957388785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.3198288983333335

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.970151133339305

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.7717944827809

> <JCHEM_PKA_STRONGEST_BASIC>
-2.795560781195003

> <JCHEM_POLAR_SURFACE_AREA>
118.76999999999998

> <JCHEM_REFRACTIVITY>
81.348

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-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

$$$$