Mrv1909 09242020362D          

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   -2.6430    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2141    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    2.8286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    2.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9293    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3366    0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6230   -1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -0.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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 33 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15883

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(C(=O)NC2=CC=CC=N2)=C(OC(=O)\C=C\C2=CC=CC=C2)C2=C(C=CC=C2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H19N3O5S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17/h2-16H,1H3,(H,25,26,29)/b15-14+

> <INCHI_KEY>
GPUVGQIASQNZET-CCEZHUSRSA-N

> <FORMULA>
C24H19N3O5S

> <MOLECULAR_WEIGHT>
461.49

> <EXACT_MASS>
461.104541898

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008821441092063582

> <JCHEM_AVERAGE_POLARIZABILITY>
46.246767455536315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,1-dioxo-3-[(pyridin-2-yl)carbamoyl]-2H-1lambda6,2-benzothiazin-4-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.4920544726666662

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.59806368563037

> <JCHEM_PKA_STRONGEST_BASIC>
3.9581802476985284

> <JCHEM_POLAR_SURFACE_AREA>
105.67

> <JCHEM_REFRACTIVITY>
126.61120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15883

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Piroxicam cinnamate

> <SYNONYMS>
Cinnoxicam; Piroxicam cinnamate; Piroxicam cinnamic acid ester

$$$$