1712
  -OEChem-10051720513D

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    5.4630    0.1747   -0.9717 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    1.3337    1.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -0.1899    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -1.0944    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -1.0483    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -0.9047    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    1.1669   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -2.3644    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284    1.8402   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -1.3820   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4123   -0.1467   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832    1.1558   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -1.4214   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -1.0885    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -1.6957   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.1080    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -1.7153   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    3.4948   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049    1.2410   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    2.0817   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    3.0987    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    2.3342    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    3.2343    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.0536    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.7586    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3618   -0.6639   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6284    1.9641   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.7836   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    2.3962    2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    4.0190    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
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 31 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1N=C2C=CC3=C(SC=N3)C2=C1CNC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)

> <INCHI_KEY>
MBXKBJLIESPLIK-UHFFFAOYSA-N

> <FORMULA>
C21H15N5O3S2

> <MOLECULAR_WEIGHT>
449.506

> <EXACT_MASS>
449.061630751

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8556074494247499

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38150582885101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[({7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl}methyl)amino]-N-(pyridin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
1.8520547289999993

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.3600461932702

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.227261047838503

> <JCHEM_PKA_STRONGEST_BASIC>
1.7652090288359585

> <JCHEM_POLAR_SURFACE_AREA>
113.41000000000001

> <JCHEM_REFRACTIVITY>
119.40419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$