43594
  -OEChem-10051719343D

 53 56  0     1  0  0  0  0  0999 V2000
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   -5.2091   -0.4950    2.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360    0.9695    1.3322 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9405   -1.9782    1.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9794   -2.2608   -0.0429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7700   -2.7831   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -2.1053    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -1.3169    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -0.5146    2.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -1.1100    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -0.7884   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -2.7295   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    0.4131   -1.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2892    1.7025   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    0.3123    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    2.4251   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955    2.1703    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4224    2.2919   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    3.6154    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167    3.3607    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    4.0832    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6728   -3.0721    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1695   -0.5513   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9046   -2.0075    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    0.4743   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -4.5278   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3124    2.0708   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    1.6209    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01328

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1

> <INCHI_KEY>
DYAIAHUQIPBDIP-AXAPSJFSSA-N

> <FORMULA>
C18H18N6O8S3

> <MOLECULAR_WEIGHT>
542.566

> <EXACT_MASS>
542.034823652

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999771430884896

> <JCHEM_AVERAGE_POLARIZABILITY>
47.90001306612155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-hydroxy-2-phenylacetamido]-8-oxo-3-({[1-(sulfomethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-2.515079255001156

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9176971308711317

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.322089825724043

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9636926049986303

> <JCHEM_POLAR_SURFACE_AREA>
204.90999999999997

> <JCHEM_REFRACTIVITY>
136.57570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$