448955
  -OEChem-10051721113D

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   -5.1161    0.0541   -0.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1784    0.1541    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434   -0.7543   -0.7189 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5923    1.3444    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435    1.9095    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    2.7125   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.2651    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780    2.0680   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    2.6333   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.6502    1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    0.3742    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -1.6004   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    3.4860   -2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -0.1496    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -2.6532    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -1.3672   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5430   -2.2158   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -0.2632    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -0.3528   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -3.2832   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909   -0.5689    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899   -0.6561   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4069   -0.8256   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
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  5  8  1  0  0  0  0
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 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
DB07944

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(OCCNC2=CC=[NH+]C=C2)=CC(NS(=O)(=O)C2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)/p+1

> <INCHI_KEY>
MPTWCWHNLVMCRW-UHFFFAOYSA-O

> <FORMULA>
C20H22N3O3S

> <MOLECULAR_WEIGHT>
384.472

> <EXACT_MASS>
384.138187275

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8130737352887487

> <JCHEM_AVERAGE_POLARIZABILITY>
41.99322782159604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[2-(3-benzenesulfonamido-5-methylphenoxy)ethyl]amino}pyridin-1-ium

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.8395278751061945

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.679665194595079

> <JCHEM_PKA_STRONGEST_BASIC>
8.84793618666339

> <JCHEM_POLAR_SURFACE_AREA>
81.57

> <JCHEM_REFRACTIVITY>
107.77919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$