667468
  -OEChem-03041913293D

 42 44  0     0  0  0  0  0  0999 V2000
   -1.3349    1.4210   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -1.1217   -0.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -0.3814    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -0.9491    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    1.0671    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -0.2761   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -0.7284    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -1.1992    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -1.6059   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    1.0944   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    1.9223   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -2.1775    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364   -0.8591   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    1.6138    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    3.2816   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -2.7423    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -2.0842    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    2.9790    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    3.8095    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268   -1.9345   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -1.1291    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.7909    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.2945   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.2733    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -2.6534   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -1.5705   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    1.1381   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810    1.8615   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -2.7136    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -0.3468   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    0.9989    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    3.9303   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -3.6905    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -2.5141    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    3.3946    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    4.8685    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -2.9802   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -1.5350   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897   -1.9099   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -0.9236    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -2.0914    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.3288    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14750

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-

> <INCHI_KEY>
ODQWQRRAPPTVAG-BOPFTXTBSA-N

> <FORMULA>
C19H21NO

> <MOLECULAR_WEIGHT>
279.383

> <EXACT_MASS>
279.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55342483817769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({3-[(2Z)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propyl})amine

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.8399740746666673

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738298749509

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
98.2448

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1,7-bis(acetyloxy)-9a,11a-dimethyl-8-(1-methylpiperidin-1-ium-1-yl)-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-methylpiperidin-1-ium dibromide

> <JCHEM_VEBER_RULE>
1

$$$$