6454902
  -OEChem-03251822533D

 45 46  0     1  0  0  0  0  0999 V2000
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   -2.3046    1.0409   -0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815    0.5607    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601   -2.5565    0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    2.7482   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    2.3699    0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -0.0966    1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842   -1.8873   -0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439    0.8353    0.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    2.7279   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -3.4362   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -0.2249    0.2122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8633   -1.3158   -0.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5557    1.5569    0.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0251    1.3517   -0.3364 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7064    0.3799   -0.4542 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5139   -0.0283    0.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2722   -0.9701    0.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5708   -1.1092   -0.4349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6546    0.4586   -0.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4785   -0.4895   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    1.4492    0.2737 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9578   -2.5055    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -0.1570    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.4460   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.6988    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    1.4595   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    0.3709   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -0.1975   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -1.1137    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -1.0958   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840    0.5043   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -0.5109   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9670   -2.7784   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -2.4487    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    2.8400   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537    3.2273   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024    0.6243    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065   -2.7843   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619    0.7945    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    2.6018   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -3.3939   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
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  7 41  1  0  0  0  0
  8 18  1  0  0  0  0
  8 42  1  0  0  0  0
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  9 43  1  0  0  0  0
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 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04116

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1

> <INCHI_KEY>
DLRVVLDZNNYCBX-VDGMBKLFSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06264621835331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.133081366054801

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.248198780146973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allolactose

> <JCHEM_VEBER_RULE>
0

$$$$