2159
  -OEChem-10051720493D

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    1.2152   -0.5629   -0.5711 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5372   -0.4786    0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2310   -1.1967    1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -1.4035    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -0.8039    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -0.8798   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -0.0432   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0344   -0.4394   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    0.6609   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    0.8439   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -0.1226    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5505    2.2569    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -1.3462   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0675   -2.5032   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    3.5568    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    0.6053    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.5992    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -2.1716    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -2.4754    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -0.9244    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322   -1.3765    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120    0.2334    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -1.9588   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.3702   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -0.1588   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307    1.0201   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4573    0.0955   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06288

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)

> <INCHI_KEY>
NTJOBXMMWNYJFB-UHFFFAOYSA-N

> <FORMULA>
C17H27N3O4S

> <MOLECULAR_WEIGHT>
369.479

> <EXACT_MASS>
369.172227057

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9497542711430519

> <JCHEM_AVERAGE_POLARIZABILITY>
39.82259907202021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
0.2512876846666668

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.611193365980647

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.031680678638697

> <JCHEM_PKA_STRONGEST_BASIC>
8.276511321314072

> <JCHEM_POLAR_SURFACE_AREA>
101.73

> <JCHEM_REFRACTIVITY>
99.84480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$