83940
  -OEChem-06012017223D

 37 37  0     1  0  0  0  0  0999 V2000
   -5.3506   -2.8249   -0.2032 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9937   -0.0701    0.5242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -1.9491   -1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    2.0578   -0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661   -1.2925    1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    3.6833    1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050    0.3255   -0.1186 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7165   -1.1900    1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.5557   -0.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -0.4526    0.4838 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1419   -0.3597    0.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1511   -0.6401   -1.0854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0124    1.0398    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.5908   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -1.4027    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    0.2656   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -1.0119    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -1.3568    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.3115   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621   -0.4996    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -1.1333   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    3.3433    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    4.3029   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.0925    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    0.0615   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.1671    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    1.1565    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -0.2749   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.0859    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    0.9028   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -1.9899   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -2.0049    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.9917   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -0.8425   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    4.1520   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    4.1601   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    5.3279   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  2  0  0  0  0
  6 22  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 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  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 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  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>
DBMET03158

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$