441397
  -OEChem-10051719383D

 59 61  0     1  0  0  0  0  0999 V2000
    1.5499    0.9036   -1.3263 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5402    2.7721   -0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    1.9503    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -0.1757   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -1.9962    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -0.7977    1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6725    0.9305    1.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    0.1140    1.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    2.2282   -0.1165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2587    0.7343   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7145    2.0231    1.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2603    1.6647    1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -0.6761   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    1.7737   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0032    0.9884    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -0.2779    1.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6484    0.9765   -0.5438 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6945   -1.2780    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780    1.7233   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -2.2042    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -1.2425   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817   -3.1254   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -2.1636   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -0.9718    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -3.1051   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567   -2.9388    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468   -4.0441    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    3.2508   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0455    2.9472    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -0.8156   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -1.4458   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -0.8669   -3.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0126    1.6292   -3.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    2.8009   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    0.0866    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -0.7281    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088    1.6066    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    0.7545    2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008   -0.7050    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4306    2.7188   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    1.1591   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9264   -2.2279    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01602

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1

> <INCHI_KEY>
PFOLLRNADZZWEX-FFGRCDKISA-N

> <FORMULA>
C21H27N3O7S

> <MOLECULAR_WEIGHT>
465.52

> <EXACT_MASS>
465.156970923

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6285510449561177

> <JCHEM_AVERAGE_POLARIZABILITY>
46.79998604178628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.471288066666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.34887234789327

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.720091873644131

> <JCHEM_PKA_STRONGEST_BASIC>
7.22847692778463

> <JCHEM_POLAR_SURFACE_AREA>
137.26

> <JCHEM_REFRACTIVITY>
113.76040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$