24768547
  -OEChem-10051720543D

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   -3.6667   -3.7746   -1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.5294   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    0.3291   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7105    1.1352   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897    0.0061    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -0.8001    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.9736   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498   -1.3993   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06994

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(C(F)=C1CCCC1)[C@]([H])(CC1CC1)C1=NC(=NO1)C1=CC=C(C=C1Cl)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1

> <INCHI_KEY>
XCCSSVMRGIQMGF-LPHOPBHVSA-N

> <FORMULA>
C21H25ClFN3O3S

> <MOLECULAR_WEIGHT>
453.958

> <EXACT_MASS>
453.128918283

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7819322071526588

> <JCHEM_AVERAGE_POLARIZABILITY>
46.63388292223287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.6384816210000004

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.154661832818025

> <JCHEM_PKA_STRONGEST_BASIC>
7.554577572725514

> <JCHEM_POLAR_SURFACE_AREA>
99.07999999999998

> <JCHEM_REFRACTIVITY>
126.23229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$