42008
  -OEChem-10051719113D

 47 49  0     1  0  0  0  0  0999 V2000
    1.0454    0.9389   -2.2849 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -0.3680   -0.4707 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588   -3.3473   -0.0421 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    2.4601   -0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    0.9230    2.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    2.1645    2.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.1140    2.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618   -0.4605    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    1.4549    0.3195 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.2143   -0.8733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544   -1.1506   -0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036    1.0020   -0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938   -0.6555   -0.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341    0.6614   -0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -5.2864    0.6331 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    1.9265   -0.9068 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0140    1.4735   -0.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1956    1.2423    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    1.3416    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    1.3804   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    1.4501   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    1.3431   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    1.1098    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -0.6518   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    3.0538   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -1.8921   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -0.1342   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -3.3174   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6436   -2.5737   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -4.4168    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    3.0105   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.0379   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    2.4725   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    0.7906   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    1.9137   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    1.8160    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    3.7317   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    3.6320   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    2.2909   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   -1.9186   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -1.8948   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    2.0513    3.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -2.3646   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -3.3845   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -2.8813    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6061   -3.0893   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -2.7986   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  2  0  0  0  0
  6 23  1  0  0  0  0
  6 42  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
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  9 19  1  0  0  0  0
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 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00274

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1

> <INCHI_KEY>
SNBUBQHDYVFSQF-HIFRSBDPSA-N

> <FORMULA>
C15H17N7O5S3

> <MOLECULAR_WEIGHT>
471.534

> <EXACT_MASS>
471.045328759

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0001816087796922

> <JCHEM_AVERAGE_POLARIZABILITY>
44.50287055431245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S)-7-{2-[(cyanomethyl)sulfanyl]acetamido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.6482911503333334

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.475327397418765

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.184739518980369

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6650427751056638

> <JCHEM_POLAR_SURFACE_AREA>
163.33

> <JCHEM_REFRACTIVITY>
124.57069999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$