5284527
  -OEChem-12141812223D

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    5.9448    0.1503    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5591    1.1277    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5392   -1.8336    0.9979 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8131   -1.0526   -0.5006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.3658   -1.5581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6870    1.9996   -0.7821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5860    2.7026    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    1.6470   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    0.5823   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -0.4285   -1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    0.2405   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372    0.7585   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    2.5006    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -0.1359    0.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3514   -1.5995    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7767   -1.0755    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -2.2876    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -2.2630   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -3.6389    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -3.6143   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    1.1459    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -4.3022   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633   -2.5828    2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    1.8017   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    2.7219   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -1.4457   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -0.2321   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.7592    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -0.2479   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979    1.1503   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    0.0439    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5653   -1.7828    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -1.7483   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7510   -4.1305   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475    1.2676    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -5.3541   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14725

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](OC=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1

> <INCHI_KEY>
RRJHESVQVSRQEX-SUYBPPKGSA-N

> <FORMULA>
C19H18N6O6S2

> <MOLECULAR_WEIGHT>
490.51

> <EXACT_MASS>
490.072924672

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27075447508427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-(formyloxy)-2-phenylacetamido]-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>
0.61

> <JCHEM_LOGP>
0.41951231800000033

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.225910572447274

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1018332148092593

> <JCHEM_PKA_STRONGEST_BASIC>
-1.666256687376535

> <JCHEM_POLAR_SURFACE_AREA>
156.60999999999999

> <JCHEM_REFRACTIVITY>
131.3065

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-formylcefamandole

> <JCHEM_VEBER_RULE>
0

$$$$