20824
  -OEChem-10051719183D

 44 46  0     1  0  0  0  0  0999 V2000
   -1.1450    1.0758    0.7395 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -2.5628   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579    1.0459   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510   -0.8213    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -1.0990    1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -1.7202   -1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995   -2.8330    0.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -0.8603    0.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -1.4812   -0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -0.6068    1.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8666    1.5523    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    0.2621   -0.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9599   -1.7810    0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1875   -1.9099   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    2.0233    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    2.6884   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011    0.0773   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.1611    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.8954   -0.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1430    0.5331   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -1.9142   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.5254   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    0.7956    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    2.8356   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    2.1057    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    3.1256   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.7460    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.1914   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -2.6518    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    2.3779    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    1.2243    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    2.8607    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    2.3947   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    2.9943   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    3.5759   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -1.5073   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -1.0243   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5314    0.9427   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    1.3086   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    0.0218    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    3.6299   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    2.3326    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -2.3880   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    4.1458    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00578

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1

> <INCHI_KEY>
FPPNZSSZRUTDAP-UWFZAAFLSA-N

> <FORMULA>
C17H18N2O6S

> <MOLECULAR_WEIGHT>
378.4

> <EXACT_MASS>
378.088557008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9991563478730319

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38718012127376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.8153568303333337

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.861609022252315

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1068085753126673

> <JCHEM_PKA_STRONGEST_BASIC>
-6.32383417433641

> <JCHEM_POLAR_SURFACE_AREA>
124.01

> <JCHEM_REFRACTIVITY>
90.81950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$