217214
  -OEChem-05252012223D

 40 43  0     1  0  0  0  0  0999 V2000
    2.7672   -1.6059    0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    0.2064    0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    1.5671    0.0551 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5866    1.1201    0.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3753   -0.3624   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    1.9588   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -1.2414   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    0.6541    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763   -0.7237    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -0.8505   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    1.4748   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    0.0934   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    2.9329    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -2.5994   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -2.2231   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -0.3141   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    2.3972   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -3.0875   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    0.6115   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    1.9652   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -1.9736    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    1.2320    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    3.0109   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    1.9077   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458    1.0258    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    0.5782    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -0.6751   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588   -1.4217    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    3.6658   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    3.0496    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    3.2094    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -3.2812   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -2.6657   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    3.4578   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -4.1406   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114    2.6887   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726   -0.7656    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -1.4187    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -3.0405    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -1.8015    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03129

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC3=C(C(OC)=C(O)C=C3)C3=CC=CC(CCN1C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO2/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(20)18(21-2)17(12)13/h3-7,14,20H,8-10H2,1-2H3/t14-/m1/s1

> <INCHI_KEY>
SMJNKYXAZPPMTE-CQSZACIVSA-N

> <FORMULA>
C18H19NO2

> <MOLECULAR_WEIGHT>
281.355

> <EXACT_MASS>
281.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8420276859179995

> <JCHEM_AVERAGE_POLARIZABILITY>
31.520201559938023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-3-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol

> <JCHEM_LOGP>
3.240175440333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.110028304272175

> <JCHEM_PKA_STRONGEST_BASIC>
7.7292985146157305

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
84.47040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-4-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$