2144
  -OEChem-10051719573D

 43 43  0     0  0  0  0  0  0999 V2000
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    3.5484   -1.1541    0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    1.6028    0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507   -1.2239   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    1.5701   -0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238   -0.6035    0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -2.6534    0.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    1.2191    1.8321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    4.8416   -0.4685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -3.2593   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805   -2.4813    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -1.1336   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -0.3716    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -0.1205   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383    1.0212    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.6621   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    0.1624   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -1.9232    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    0.6690   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -1.4167    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    2.9216   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    3.4814    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -4.2884    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -3.2772   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -2.9630    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -2.4566    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -0.8339    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -0.3131    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8315    0.9610   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.6379    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    0.7950   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5415    2.8972   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5020    3.4679    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055    0.7580    2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    2.2447    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    4.8488   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    5.1787   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
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 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02535

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCOCCOCCNC(=O)C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)

> <INCHI_KEY>
QGGYVKRXFQLYQD-UHFFFAOYSA-N

> <FORMULA>
C13H21N3O5S

> <MOLECULAR_WEIGHT>
331.388

> <EXACT_MASS>
331.120191487

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9942012709594891

> <JCHEM_AVERAGE_POLARIZABILITY>
35.165100341722535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.6027771178026244

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.442419941700251

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.068702783172933

> <JCHEM_PKA_STRONGEST_BASIC>
9.327812675559901

> <JCHEM_POLAR_SURFACE_AREA>
133.74

> <JCHEM_REFRACTIVITY>
82.22779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$