100995277
  -OEChem-04171917273D

 43 45  0     0  0  0  0  0  0999 V2000
   -2.8638   -0.8361   -1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    0.6379    0.9577 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3388    1.0960   -0.3166 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9384    1.5755   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.6536    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    0.3710    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    1.1669    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -1.0870    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    0.9646    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -1.9027   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    2.2177   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -0.0325   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -1.2760   -1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    0.3489   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -1.6687    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    2.1625    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -3.2864   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    0.9319   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -3.0475    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -3.8548    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    2.7406    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    2.1246    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920    1.6803   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    2.5714    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    0.5822    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.3371   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    2.2465    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -0.8736   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    0.3303   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458    3.0000    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    1.8156   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    2.5793   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275   -0.3232   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -0.4646   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -2.0184   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -1.0678    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    2.6613    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -3.9306   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    0.4523   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -3.4929    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -4.9286    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321    3.6638    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438    2.5643    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <DATABASE_ID>
DBMET00844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)(=O)CC\C=C1/C2=C(COC3=C1C=CC=C3)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO2/c1-20(2,21)13-7-11-17-16-9-4-3-8-15(16)14-22-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

> <INCHI_KEY>
QJCSDPQQGVJGQY-GZTJUZNOSA-N

> <FORMULA>
C19H21NO2

> <MOLECULAR_WEIGHT>
295.3755

> <EXACT_MASS>
295.157228921

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.41913878177356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-3-[(2E)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propanamine oxide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
2.715598891333334

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.038721362799351

> <JCHEM_POLAR_SURFACE_AREA>
36.11

> <JCHEM_REFRACTIVITY>
100.28970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$