72710875
  -OEChem-12152015023D

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   -6.0042    0.0649    0.6866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    1.4506   -0.9064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5462    0.0897    0.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0959    0.5129   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -0.7831   -1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -1.4385    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8957    0.6449   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -0.4923   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    0.8790    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330   -2.0236    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839    0.7352   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0353   -1.3924    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    2.7825   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -1.4711   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    0.9902    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668    0.0143    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -1.2175    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -2.8090   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    2.3112    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.2825    1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    0.3844    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    1.0101   -2.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8983   -1.3064   -2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8840    0.4508    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.7212   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -3.5594   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3117   -2.0039    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16333

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$