25241756
  -OEChem-10261720123D

 43 45  0     1  0  0  0  0  0999 V2000
   -5.1563    1.5356   -0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    2.9135   -0.4766 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9995    2.9610   -1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    2.2127    0.3788 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8993   -3.2947   -0.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    1.1060   -0.4930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -0.0269    0.2491 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7797    0.2490   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -1.0947   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    0.8337    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -0.4649    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -1.4019   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -1.2744    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -2.7885   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -0.6309    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    0.4663    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -2.2787   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -2.6600    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -3.4453    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    2.1795   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    2.9348    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327    1.9686   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -0.8273   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    0.9036   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    0.2064   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.9042    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.2298    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -1.0691    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    0.4007    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    0.4495    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416   -0.3146    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077    0.8760    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -2.4916   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838   -3.1525    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -4.2747   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    1.1832   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -4.5239    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    1.7224   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239    3.2147   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    1.6099    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    2.9930    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    2.3645    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    3.9376    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DBMET01793

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C([H])=C(C2=C([H])C(=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)OC1([H])[H])C([H])([H])C([H])([H])[N+]([O-])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O3/c1-19(2,21)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-22-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1

> <INCHI_KEY>
GZYCQRZFJIZOKU-ZDUSSCGKSA-N

> <FORMULA>
C16H21N3O3

> <MOLECULAR_WEIGHT>
303.362

> <EXACT_MASS>
303.158291548

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.48418228954164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-2-(5-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}-1H-indol-3-yl)ethanamine oxide

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
0.9185001043333347

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.682502483900734

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.683176302077953

> <JCHEM_PKA_STRONGEST_BASIC>
4.422077153247663

> <JCHEM_POLAR_SURFACE_AREA>
77.18

> <JCHEM_REFRACTIVITY>
84.48409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-2-(5-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}-1H-indol-3-yl)ethanamine oxide

> <JCHEM_VEBER_RULE>
0

$$$$