448
  Mrv0541 02231214412D          

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    8.5768   -2.0593    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057   -1.2343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038   -2.3613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.5472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6412    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00448

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

> <INCHI_KEY>
MJIHNNLFOKEZEW-UHFFFAOYSA-N

> <FORMULA>
C16H14F3N3O2S

> <MOLECULAR_WEIGHT>
369.361

> <EXACT_MASS>
369.075882012

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0030275362056800706

> <JCHEM_AVERAGE_POLARIZABILITY>
34.59069533683166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.0328552366666672

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.304225315170914

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346710249119909

> <JCHEM_PKA_STRONGEST_BASIC>
4.162938764258435

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
87.608

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00448

> <SECONDARY_ACCESSION_NUMBERS>
APRD00077

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lansoprazole

> <SYNONYMS>
Lansoprazol; Lansoprazole; Lansoprazolum

> <PRODUCTS>
Aa-lansoprazole-amoxicillin-clarithromycin; Apo-lansoprazole; Basic Care Lansoprazole; Berkley and Jensen Lansoprazole; CareOne Acid Reducer; CareOne Lansoprazole; Careone Acid Reducer; Caring Mill Lansoprazole; Dg Health Lansoprazole; Dom-lansoprazole; Equaline Lansoprazole; Equate Lansoprazole; Equate Lansoprazole Delayed Release; Exchange Select Lansoprazole; FIRST Lansoprazole Rx; Foster and Thrive Acid Reducer; Good Neighbor Pharmacy Lansoprazole; Good Sense Lansoprazole; Good Sense lansoprazole; Harris Teeter Acid Reducer; Health Mart Lansoprazole; Health Mart lansoprazole; Healthy Accents Lansoprazole; Heartburn Relief 24 hour; Hp-pac; Kirkland Signature Lansoprazole; Kirkland Signature Lansoprazole Delayed Release; Lansoprazole; Lansoprazole 24 HR; Lansoprazole DR; Lansoprazole Delayed-release Orally Disintegrating; Lansoprazole Heartburn Relief 24 Hour; Lansoprazole, Amoxicillin and Clarithromycin; Lansoprazole, Amoxicillin, Clarithromycin; Lansoprazole, Amoxicillin, and Clarithromycin; Lansoprazole-15; Lansoprazole-30; Leader Lansoprazole; Leader lansoprazole; M-lansoprazole; Members Mark Lansoprazole; Mylan-lansoprazole; Mylan-lansoprazole Fdt; Ntp-lansoprazole; PMS-lansoprazole; PREVACID NapraPAC 250; PREVACID NapraPAC 375; PREVACID NapraPAC 500; Preferred Plus Lansoprazole; Prevacid; Prevacid 24 HR; Prevacid Fastab; Prevacid IV; Prevacid Naprapac; Prevacid SoluTab; Prevpac; Q-lansoprazole; Riva-lansoprazole; Rugby Heartburn Treatment; Safeway Acid Reducer; Sandoz Lansoprazole; ShopRite Lansoprazole; Signature Care Acid Reducer; Simply Right Lansoprazole; Smart Sense Acid Reducer; Smart Sense Lansoprazole; Sound Body Acid Reducer; Sunmark Lansoprazole; Taro-lansoprazole; Teva-lansoprazole; Topcare Lansoprazole; Up and Up Lansoprazole; Well At Walgreens Lansoprazole; topcare Lansoprazole

> <INTERNATIONAL_BRANDS>
Agopton; Bamalite; Lansoloc; Lanzol; Lanzopral; Lanzopran; Limpidex; Monolitum; Ogast; Ogastro; Opiren; Prevacid 24HR; Prosogan; Takepron; Ulpax; Zoprol; Zoton

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