10431050
  -OEChem-09191911533D

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    1.4986   -0.8243   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.5756    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    1.3534   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -1.3834   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215    0.3583    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -2.8918   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -2.6911   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -3.4441   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3745   -0.8030    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    2.2855   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    0.3098    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    2.2263   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    1.2397   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7125   -0.7912   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1755   -4.4645   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02795

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2S(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

> <INCHI_KEY>
FXJNLPUSSHEDON-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3S

> <MOLECULAR_WEIGHT>
399.51

> <EXACT_MASS>
399.161662851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.359794916456146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2lambda4-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.306233792333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227694025931

> <JCHEM_PKA_STRONGEST_BASIC>
6.93005791109406

> <JCHEM_POLAR_SURFACE_AREA>
65.37

> <JCHEM_REFRACTIVITY>
115.45709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <JCHEM_VEBER_RULE>
0

$$$$