Mrv1909 04102018132D          

 20 22  0  0  0  0            999 V2000
    0.8009   -1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763   -0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -1.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    2.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    2.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 10 20  2  0  0  0  0
 11 17  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00315

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC\C=C1\C2=CC=CC=C2COC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-

> <INCHI_KEY>
HVKCEFHNSNZIHO-YBEGLDIGSA-N

> <FORMULA>
C18H19NO

> <MOLECULAR_WEIGHT>
265.3496

> <EXACT_MASS>
265.146664235

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996625224330652

> <JCHEM_AVERAGE_POLARIZABILITY>
30.865496578550964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({3-[(2Z)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.4569261373333333

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.4716084995636

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
92.95010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00315

> <NAME>
N-desmethyldoxepin

> <UNII>
SB853T8Y6O

$$$$