9805950
  -OEChem-12152015023D

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    6.3047   -0.5067    1.2721 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1343   -0.9280   -0.8544 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6410    1.1038   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    3.3427    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    0.5668    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   -1.0482   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    3.6485    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -3.7342   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    0.2962   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120    4.0081   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    2.3985   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    1.5633    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -1.3359    2.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    0.4731   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    1.8499    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    5.2241   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -0.0460    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -0.3320   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    1.0449    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -0.9052    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -5.3139    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -4.8672    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -4.1990    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -1.3653   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -2.4637    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -1.6242    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528    1.1885    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    4.7270    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842    3.3720    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -1.6369   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.6965   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949   -0.5883    3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -2.1700    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.6884    3.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    2.6972    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    5.5290   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16332

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CSC2=CC=C(OC(C)(C)C(O)=O)C(C)=C2)SC(=N1)C1=CC=C(C=C1F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)

> <INCHI_KEY>
ZUGQWAYOWCBWGM-UHFFFAOYSA-N

> <FORMULA>
C23H21F4NO3S2

> <MOLECULAR_WEIGHT>
499.54

> <EXACT_MASS>
499.08989854

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996197574987435

> <JCHEM_AVERAGE_POLARIZABILITY>
48.91963756029169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[({2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
6.896502739406546

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.581410782106589

> <JCHEM_PKA_STRONGEST_BASIC>
1.7847770023868756

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
131.3046

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(3R)-3-[1-({1-[(E)-{[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E)-13-(acetyloxy)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]methylidene}amino]piperidin-4-yl}(methyl)amino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$