6869
  -OEChem-10051719143D

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   -5.5629    1.3847    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    1.3613   -1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -0.0589   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    0.7985    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    0.5800   -0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766    0.5307   -1.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7193   -1.4719   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -0.2761    0.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0592    1.3167   -0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0645    1.5037    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481   -1.4497   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -2.8048    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    0.2645    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    0.6699   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.1875   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -0.2097   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659   -1.0432    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.4744   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642   -1.1954    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503    0.3220    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -0.5129    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    0.9756   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -0.5196    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    2.2727   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -2.2434   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1133   -1.2322   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9115    1.1255   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101   -1.8503    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397    0.8532   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397   -0.6326    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00417

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

> <INCHI_KEY>
BPLBGHOLXOTWMN-MBNYWOFBSA-N

> <FORMULA>
C16H18N2O5S

> <MOLECULAR_WEIGHT>
350.39

> <EXACT_MASS>
350.093642386

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999772605366915

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37043857627532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.7632417063333333

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.741506321839815

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.390268054489988

> <JCHEM_PKA_STRONGEST_BASIC>
-4.869023346985543

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
85.76800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$