Mrv1909 04262117312D          

 28 31  0  0  1  0            999 V2000
    8.3536    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.7771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6391   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -5.0771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.6021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -0.3820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 10 21  1  0  0  0  0
 14 21  1  0  0  0  0
  8 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
  6 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16690

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=O)C1=CC(O[C@H]2CCOC3=CC(F)=CC(F)=C23)=C2NC(C)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F2N3O3/c1-10-23-14-6-11(20(26)25(2)3)7-17(19(14)24-10)28-15-4-5-27-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3,(H,23,24)/t15-/m0/s1

> <INCHI_KEY>
CLIQCDHNPDMGSL-HNNXBMFYSA-N

> <FORMULA>
C20H19F2N3O3

> <MOLECULAR_WEIGHT>
387.387

> <EXACT_MASS>
387.13944781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0391736371713423

> <JCHEM_AVERAGE_POLARIZABILITY>
38.71408161568476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(4S)-5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-N,N,2-trimethyl-1H-1,3-benzodiazole-5-carboxamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.3232974796666666

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.374283758433345

> <JCHEM_PKA_STRONGEST_BASIC>
6.067296062297767

> <JCHEM_POLAR_SURFACE_AREA>
67.45

> <JCHEM_REFRACTIVITY>
98.81940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(4S)-5,7-difluoro-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-N,N,2-trimethyl-1H-1,3-benzodiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16690

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tegoprazan

> <SYNONYMS>
CJ-12420; IN-A001; K-CAB; LXI-15028; RQ-00000004; Tegoprazan

$$$$