447359
  -OEChem-10051721213D

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    5.9201    0.2799   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08487

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC(CN2CCN(CC2=O)S(=O)(=O)C2=CC3=C(S2)C=C(Cl)C=C3)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)

> <INCHI_KEY>
PRMSFVUWLBPPLY-UHFFFAOYSA-N

> <FORMULA>
C20H19ClN4O3S2

> <MOLECULAR_WEIGHT>
462.973

> <EXACT_MASS>
462.058709581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999961476598863

> <JCHEM_AVERAGE_POLARIZABILITY>
46.53046212257329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.2645036356666663

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.007120947344365

> <JCHEM_PKA_STRONGEST_BASIC>
11.414258490441279

> <JCHEM_POLAR_SURFACE_AREA>
107.56

> <JCHEM_REFRACTIVITY>
127.3304

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$