36921
  -OEChem-10051719383D

 41 43  0     1  0  0  0  0  0999 V2000
    1.0628   -0.6982    1.0501 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -3.3371   -0.8893 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    2.1271   -2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -0.6606    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    0.4102    1.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.5647    1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303    2.4972   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    0.4895    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    1.0918   -0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    1.3850   -0.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    1.0615    0.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3218   -1.2860   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -0.1225   -0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6989    1.9436    0.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8564    1.8249   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -2.5717    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -1.6013   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -0.0801    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    1.2418    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    0.6272   -0.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8249   -0.8795   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    1.1584    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.5671    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -1.6901   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -2.9287    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    1.5267    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -0.0743   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    2.9718    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -3.3811    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -2.9206   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -2.4346    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -1.9487   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -2.3954   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -0.7297   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    1.0804   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    0.9017   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.6433    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -1.1138    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -1.4176   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -3.7030    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    2.8499    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01607

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1

> <INCHI_KEY>
OHKOGUYZJXTSFX-KZFFXBSXSA-N

> <FORMULA>
C15H16N2O6S2

> <MOLECULAR_WEIGHT>
384.427

> <EXACT_MASS>
384.044977634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998750624377309

> <JCHEM_AVERAGE_POLARIZABILITY>
36.142698201040275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.5957987833333339

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.122551213407442

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.092058497194068

> <JCHEM_PKA_STRONGEST_BASIC>
-6.32850787734463

> <JCHEM_POLAR_SURFACE_AREA>
124.01

> <JCHEM_REFRACTIVITY>
87.92530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$