17754164
  -OEChem-10051720003D

 63 65  0     1  0  0  0  0  0999 V2000
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    1.6239   -1.8625    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    1.6105   -0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    2.5541    2.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    1.6701    0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640    4.5377    0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -2.9088    2.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -2.7140    0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.8801   -2.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    3.2395   -3.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -2.2334   -1.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364   -2.6868   -0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7516   -2.3220    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9196    0.3244    0.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    1.1233    1.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1329    2.5577    1.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5148   -1.0533    1.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3677    3.1484   -0.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9001   -1.6936    1.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4421   -1.9882   -0.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3968    1.0445    0.3487 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1109    2.9789   -0.8820 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4264   -2.7876   -0.9094 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0609   -2.0896   -0.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3535    3.4326   -2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -2.9282   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    1.1678    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021    1.1711   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724    0.6535    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    0.6601   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318    0.1426    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    0.1458    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230   -0.4006   -0.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4201    3.1852    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -1.0500    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    2.6652   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -1.0501    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.0520   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -0.0031    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    3.5749   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -3.8088   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -1.1212   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    2.8314   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    4.4901   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -3.1054   -2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -3.8893   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    2.1720    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    4.9751    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -2.6767    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772   -2.1683    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -1.9782   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    3.5293   -3.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02675

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(C(O)=O)C1=CC=C(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/t9-,10-,11+,12-,13-,14+,15+,16+,17+,19-,20+/m1/s1

> <INCHI_KEY>
PHPOPZGUOBMSPZ-QHJSCRBTSA-N

> <FORMULA>
C20H29NO13

> <MOLECULAR_WEIGHT>
491.4432

> <EXACT_MASS>
491.163890019

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02352688723984369

> <JCHEM_AVERAGE_POLARIZABILITY>
46.495759588494494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)acetic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-5.815834606374446

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.091255458307907

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.379875543873941

> <JCHEM_PKA_STRONGEST_BASIC>
8.618268028151578

> <JCHEM_POLAR_SURFACE_AREA>
241.84999999999994

> <JCHEM_REFRACTIVITY>
106.89989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$