4147757
  -OEChem-05201910433D

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    5.9457   -3.3127    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598   -3.5327   -0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -1.5333    0.4738 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    0.7287   -0.9125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -0.1766    0.4325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8587    1.0390   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    1.4498   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251   -0.3092    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    0.9127   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    2.3587    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    2.6136    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    2.2063   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    2.9337    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    1.1410    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    1.2930   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    2.7391    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064   -1.4975   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526   -2.4187   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.9370   -0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0558    0.3328    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -1.0187    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -0.5911   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -3.8574    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -0.1387    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    0.8844   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    1.8911   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    0.2122   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    2.7821    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    3.1582   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    2.9647    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    4.0093    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    2.3840    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    0.8765   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    3.4735    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0042   -1.7699    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -3.1166   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.7187    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -1.6812    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.9008   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -4.8978    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -3.8287    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -3.5882   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -4.2510    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15021

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)C1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)

> <INCHI_KEY>
OXVFDZYQLGRLCD-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O4S

> <MOLECULAR_WEIGHT>
372.438

> <EXACT_MASS>
372.114377828

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.06284110068795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-{2-[5-(1-hydroxyethyl)pyridin-2-yl]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.142947553196307

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.565398835009361

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.620787817143251

> <JCHEM_PKA_STRONGEST_BASIC>
4.829623339564918

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
98.9833

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$