71485
  -OEChem-09012013103D

 42 43  0     1  0  0  0  0  0999 V2000
    4.9400   -0.9745   -0.4092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    0.2440    3.1779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -3.5006   -0.9498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -0.7998    0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.2189   -0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.5661   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    2.4093   -0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -0.0611   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    1.0791   -2.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    1.7102    0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -1.4567    2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.6324    0.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8863    1.0458    0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2052    0.1146   -0.9032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5459   -1.1764   -0.4312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7938    0.8560   -0.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7296    1.5000   -1.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1824    1.0802   -0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2692   -0.4479   -0.7561 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2509   -1.0403    0.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0396    1.0157    1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -2.0238   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -0.8593    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994    0.8562    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    0.4868   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -1.7714    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.2859    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    2.5895   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    1.4092   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.8636   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -2.1224    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559    2.0990    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    0.6478    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -1.4893   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -2.3175   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.1907    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -1.3464    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242    2.9375    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740   -0.3752   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    1.5118   -3.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    2.6713    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -1.3311    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 38  1  0  0  0  0
  8 14  1  0  0  0  0
  8 39  1  0  0  0  0
  9 17  1  0  0  0  0
  9 40  1  0  0  0  0
 10 18  1  0  0  0  0
 10 41  1  0  0  0  0
 11 23  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15049

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <FORMULA>
C12H19Cl3O8

> <MOLECULAR_WEIGHT>
397.63

> <EXACT_MASS>
396.0145507

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8074508246700592e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.827201662478785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-2-{[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.46505939566666704

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.50362789928968

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908519815693234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9661279707095742

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
77.92710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$