91562
  -OEChem-10051719353D

 36 37  0     1  0  0  0  0  0999 V2000
    0.0920    2.2690    0.0324 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -2.0479    0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    0.7056    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -2.5803    0.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -2.5371   -1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851   -0.6286    0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402    0.0258   -1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -0.3183    0.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.9787    0.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.0151   -1.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    0.9584    1.2362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8589    0.4378    1.3199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2629   -0.9256    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -0.5944    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.3886   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    1.8748   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    0.1569   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -2.0015   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    0.3886    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    1.1497   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476    0.5727   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2330    0.5145   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5523    1.1976    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    1.1006    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    0.4130    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    2.4315   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    2.2586    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.8237   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -0.9082   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    0.6417   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    2.1693   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    1.2140   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -3.5232    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3267    2.2630    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4292    0.6944    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5919    1.0872    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 22  3  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01414

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC#N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1

> <INCHI_KEY>
RRYMAQUWDLIUPV-BXKDBHETSA-N

> <FORMULA>
C13H13N3O6S

> <MOLECULAR_WEIGHT>
339.324

> <EXACT_MASS>
339.052505853

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0068521724772774

> <JCHEM_AVERAGE_POLARIZABILITY>
31.343054443296126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-7-(2-cyanoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.780770973333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.15322172309048

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.114015773997155

> <JCHEM_PKA_STRONGEST_BASIC>
-6.22689265347667

> <JCHEM_POLAR_SURFACE_AREA>
136.8

> <JCHEM_REFRACTIVITY>
77.50560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$