42890
  -OEChem-10051719313D

 63 67  0     1  0  0  0  0  0999 V2000
    2.1882    0.6054    0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    0.4846   -0.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -4.0880    0.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404    2.8472    0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.5131   -0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -2.9941    1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -3.9005   -1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    2.5840   -0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -1.7865    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.5908    0.3694 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -0.6442   -0.3599 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7548   -3.1168    0.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4337   -1.7606    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -3.0861    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -0.6918   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -1.8524    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    1.0127   -0.7675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7715    3.1398    0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3106    2.5399   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    2.4978    0.9291 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9473    0.9691    0.9484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6402    0.4192   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -3.5879   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -1.8632    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    0.3956   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.7442    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    0.2650    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -3.6561   -1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    1.5823   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -0.7845    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934    1.5438   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    0.4016    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769    2.6617   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725    0.3771    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4531    2.6330   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0497    1.4931    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -0.7692   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -1.7923   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437   -1.5264    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -3.1261    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -3.9928    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    0.6605   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    2.9339    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    2.9378   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    2.8320   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    2.8551    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    0.6787    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -4.9237    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -0.8181    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    0.4303    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525    0.6028    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    4.9919    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    4.8220   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -2.6538   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -4.1332   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -4.2593   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    3.8047    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668    1.2498   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01177

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

> <INCHI_KEY>
XDXDZDZNSLXDNA-TZNDIEGXSA-N

> <FORMULA>
C26H27NO9

> <MOLECULAR_WEIGHT>
497.4939

> <EXACT_MASS>
497.168581467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9127043186826603

> <JCHEM_AVERAGE_POLARIZABILITY>
50.83772670564091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9S)-9-acetyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.5205296094186107

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.420409373288853

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.03778800466669

> <JCHEM_PKA_STRONGEST_BASIC>
10.043106884033067

> <JCHEM_POLAR_SURFACE_AREA>
176.61

> <JCHEM_REFRACTIVITY>
126.4283

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$