19150
  -OEChem-10051719213D

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    5.5645   -1.4331    0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -0.7808    1.2243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7873   -1.8579    0.9359 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2593   -0.9499   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    0.3498   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.3726    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    0.9652   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211   -1.2734    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -1.8610   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -0.8696   -0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3434    0.6362   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    1.2464   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    1.3668    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    2.0867    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    2.6331   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379    2.7535    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    3.3866   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3845    2.5944    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00689

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1

> <INCHI_KEY>
FUBBGQLTSCSAON-PBFPGSCMSA-N

> <FORMULA>
C18H19N3O6S

> <MOLECULAR_WEIGHT>
405.425

> <EXACT_MASS>
405.099456045

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.37116547713985537

> <JCHEM_AVERAGE_POLARIZABILITY>
37.640553698277024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-2.9821492398657865

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.78708118248029

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.14690881562286

> <JCHEM_PKA_STRONGEST_BASIC>
7.228518121677767

> <JCHEM_POLAR_SURFACE_AREA>
139.03

> <JCHEM_REFRACTIVITY>
99.89980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$