6533629
  -OEChem-10051719343D

 38 40  0     1  0  0  0  0  0999 V2000
   -1.7741    0.9202   -2.4039 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -3.2925    0.2094 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.2049    2.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   -0.7261    1.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    1.3029    2.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872   -2.4433    0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.8175    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.4553    0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    1.2688   -0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996    1.4984   -0.1739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -1.1715   -0.4317 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -3.2200   -0.9160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    1.5572   -0.7763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1237    1.7214    0.2651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9258    0.6862    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -0.4087   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.2620   -2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -0.5017   -1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    1.1097    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -1.3205    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    0.6368    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -0.7918    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -1.7678    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577   -2.4855   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    3.6883   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    2.3971   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    2.7185    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    1.0617   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -0.4065   -3.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    1.0855   -3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -1.2008   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511   -1.3080    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -1.6945    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250   -2.7830   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -4.2345   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    3.5168   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    3.5412    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.7194   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 21  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 24  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 33  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01332

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1

> <INCHI_KEY>
NNULBSISHYWZJU-LLKWHZGFSA-N

> <FORMULA>
C13H13N5O5S2

> <MOLECULAR_WEIGHT>
383.403

> <EXACT_MASS>
383.035809931

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997771455692571

> <JCHEM_AVERAGE_POLARIZABILITY>
35.3847368519773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.9419011674142818

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.001813099848112

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.65810780075366

> <JCHEM_PKA_STRONGEST_BASIC>
3.596161302426665

> <JCHEM_POLAR_SURFACE_AREA>
147.21

> <JCHEM_REFRACTIVITY>
89.90010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$