54343592
  -OEChem-06012017543D

 52 53  0     1  0  0  0  0  0999 V2000
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   -6.2827    0.7021   -0.7544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -2.1959   -1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -0.9149   -0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -4.9722    1.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -3.1233   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -3.7768    1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    2.7803    1.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032   -2.8076    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -2.6145   -1.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    2.4620   -1.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    1.7573    0.1518 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1933    3.5081   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    1.4218    0.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    2.5392   -0.2920 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8375   -3.6719    0.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5857   -3.3105   -0.5002 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6712   -3.7014    0.5273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0219   -2.0328   -1.1221 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1363   -2.4471   -0.2066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5126    1.5108   -0.0951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1964    0.3075   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    1.6600    1.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5219   -2.6263   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.8917    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    1.0353    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    2.9625   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    1.9133   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    1.2498    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    3.1771   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    2.3208    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746    1.7037    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -2.9836    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -4.1416   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -4.6034   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -1.8783   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -1.5602    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    2.4148   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    0.4122   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.2849   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    0.7776    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -5.6031    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -2.9044   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -2.9824    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    0.9142    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    2.6401    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.2059    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    3.6484   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.9272   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    0.5634    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    4.0228   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797    1.2007    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 44  1  0  0  0  0
  8 23  1  0  0  0  0
  8 46  1  0  0  0  0
  9 24  1  0  0  0  0
  9 49  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 21  1  0  0  0  0
 14 28  1  0  0  0  0
 14 45  1  0  0  0  0
 15 31  1  0  0  0  0
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 16 33  1  0  0  0  0
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 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 30  2  0  0  0  0
 27 48  1  0  0  0  0
 28 32  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  CHG  2  12  -1  15   1
M  END
> <DATABASE_ID>
DBMET03169

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]([C@@H](COC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20Cl2N2O11/c18-14(19)15(26)20-8(9(22)6-1-3-7(4-2-6)21(29)30)5-31-17-12(25)10(23)11(24)13(32-17)16(27)28/h1-4,8-14,17,22-25H,5H2,(H,20,26)(H,27,28)/t8-,9-,10+,11+,12-,13+,17?/m1/s1

> <INCHI_KEY>
UARPTSDFEIFMJP-MHAOEYFFSA-N

> <FORMULA>
C17H20Cl2N2O11

> <MOLECULAR_WEIGHT>
499.25

> <EXACT_MASS>
498.0444149

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.011332592493319

> <JCHEM_AVERAGE_POLARIZABILITY>
43.294663770376886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.5718576196666667

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.935942469535473

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1185291689513885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4203684124308285

> <JCHEM_POLAR_SURFACE_AREA>
208.91999999999996

> <JCHEM_REFRACTIVITY>
104.47719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 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

$$$$