5742673
  -OEChem-10051719163D

 47 49  0     1  0  0  0  0  0999 V2000
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    3.6489   -3.3993    0.5783 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.9728    2.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -0.1403   -1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    0.5502    2.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -1.6306    2.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.6413    1.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627    2.5141   -0.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9616   -1.8739   -0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.9313    0.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479    1.3204   -0.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.1405   -0.9332 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -1.6156   -0.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -3.8344   -0.9792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    1.7752   -0.4323 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3494    1.9920    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3323    1.2460    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    0.1444    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.1389   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    0.3043   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307   -0.9359   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -0.4387    1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    1.2201    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    0.4876   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -0.9660   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815   -0.7317   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -1.7656    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6579    0.2254   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -2.9018   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    3.1478   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    2.6793   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    3.0469    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    1.1572   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.5094   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.9084   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.8301   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -1.2669    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    0.2047    3.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -1.4918    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7672    1.1038   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329   -0.2613   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147    0.5157   -2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    4.2200   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    2.7586   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    2.9961   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -4.8189   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -3.5831   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
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 30 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00493

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1

> <INCHI_KEY>
GPRBEKHLDVQUJE-QSWIMTSFSA-N

> <FORMULA>
C16H17N5O7S2

> <MOLECULAR_WEIGHT>
455.465

> <EXACT_MASS>
455.056939303

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997502318540711

> <JCHEM_AVERAGE_POLARIZABILITY>
41.77275550745286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-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>
0.14

> <JCHEM_LOGP>
-1.4939365028402722

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.041052368694757

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.728219516555714

> <JCHEM_PKA_STRONGEST_BASIC>
3.583072572942909

> <JCHEM_POLAR_SURFACE_AREA>
173.51

> <JCHEM_REFRACTIVITY>
105.10829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$