11509180
  -OEChem-10051721183D

 50 51  0     1  0  0  0  0  0999 V2000
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   -3.3318   -1.5210   -2.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -3.5238   -0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -3.3057    2.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -0.3653   -0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    2.1189   -1.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.3548   -1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    0.7275    0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    0.2034   -0.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -0.2020    0.2104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -1.3400   -1.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6745   -2.6523   -0.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2961   -0.1388   -0.8926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9360   -2.3840    0.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9280   -0.4940   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -3.6570    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    1.7986   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109    2.5439    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213    3.7264    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    4.4764    2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    0.3665   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    0.2193    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708   -0.4860    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373    1.3400   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011   -0.0706    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4677    1.7554   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4495    1.0500    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -1.1470   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -3.1381   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    0.4510   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -1.8693    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -4.1581    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -4.3497    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    0.5310    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -0.7146   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -3.1432    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    1.8368    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    2.8926    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -4.1297    2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    4.4167    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232    3.3755    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    4.8715    2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    5.3183    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2602   -1.0261    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8657   -0.6197    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405    2.6278   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    1.3734   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  0  0  0  0
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 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07432

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O\C(=N/OC(=O)NC2=CC=CC=C2)[C@]([H])(NC(=O)CCC)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1

> <INCHI_KEY>
ITVRELFVFCOUMV-ZVZWZHPPSA-N

> <FORMULA>
C17H23N3O7

> <MOLECULAR_WEIGHT>
381.3804

> <EXACT_MASS>
381.153600105

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3518244758796853e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.56435633867804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2Z,3R,4R,5S,6R)-3-butanamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino N-phenylcarbamate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.13880119200000007

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.39018473588504

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.774928275607115

> <JCHEM_PKA_STRONGEST_BASIC>
-1.02723450430182

> <JCHEM_POLAR_SURFACE_AREA>
149.71

> <JCHEM_REFRACTIVITY>
93.48190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$