Mrv1909 12152020022D          

 24 26  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -2.9313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7616   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -3.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -4.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
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  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16333

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(O)C(C)=C2CC[C@](C)(OC2=C1C)C(=O)N[C@@H]1CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O3/c1-11-12(2)17-15(13(3)16(11)22)7-8-19(4,24-17)18(23)21-14-6-5-9-20-10-14/h14,20,22H,5-10H2,1-4H3,(H,21,23)/t14-,19+/m1/s1

> <INCHI_KEY>
LZYWLEPSQNXESC-KUHUBIRLSA-N

> <FORMULA>
C19H28N2O3

> <MOLECULAR_WEIGHT>
332.444

> <EXACT_MASS>
332.20999277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.996572668818634

> <JCHEM_AVERAGE_POLARIZABILITY>
38.14240044836876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-6-hydroxy-2,5,7,8-tetramethyl-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.9665038043632035

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.46278257553578

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.68231851300929

> <JCHEM_PKA_STRONGEST_BASIC>
9.492924112138923

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
94.73399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16333

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sonlicromanol

> <SYNONYMS>
(S)-6-Hydroxy-2,5,7,8-Tetramethyl-N-((R)-Piperidin-3-Yl)Chroman-2-Carboxamide; KH-176; KH176; Sonlicromanol

> <SALTS>
Sonlicromanol Hydrochloride

$$$$