443387
  -OEChem-10051719223D

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    1.4700    2.5725   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.6819    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    0.8083    0.6418 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2255    2.8430   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    3.8885    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -0.5063    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -1.2911    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -0.9451   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455   -2.5072    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -2.1612   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -2.9422   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00739

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1

> <INCHI_KEY>
DXVUYOAEDJXBPY-NFFDBFGFSA-N

> <FORMULA>
C19H23N3O4S

> <MOLECULAR_WEIGHT>
389.469

> <EXACT_MASS>
389.140926929

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9961301591832201

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46413444225472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.05567547727968129

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.993524451961395

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.331577957153467

> <JCHEM_PKA_STRONGEST_BASIC>
4.788848044454025

> <JCHEM_POLAR_SURFACE_AREA>
89.94999999999999

> <JCHEM_REFRACTIVITY>
99.89940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$