HUP
  Mrv0541 02231215502D          

 19 21  0  0  0  0            999 V2000
    1.0512   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -2.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -1.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541    0.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0390    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838    1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7572    1.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   -0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  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
  9 13  1  0  0  0  0
  9 19  1  1  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01928

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C(C=CC(=O)N3)[C@@](N)(CC(C)=C1)\C2=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1

> <INCHI_KEY>
InChIKey=ZRJBHWIHUMBLCN-YQEJDHNASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.874401840829073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
242.141913208

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.6177157886666669

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
242.3162

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.107823071185413

> <JCHEM_PKA_STRONGEST_BASIC>
9.093326822285933

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
75.79499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01928

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Huperaine A

$$$$