Mrv1718008301822282D          

 19 21  0  0  0  0            999 V2000
    1.8483   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -0.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    0.1817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9613   -0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    0.4902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0797    0.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    0.4175    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
  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
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04864

> <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>
ZRJBHWIHUMBLCN-YQEJDHNASA-N

> <FORMULA>
C15H18N2O

> <MOLECULAR_WEIGHT>
242.3162

> <EXACT_MASS>
242.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.87214482213748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_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>
DB04864

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01795; DB01928; DB05510

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Huperzine A

> <SYNONYMS>
(-)-Huperzine A; (−)-huperazine A; (−)-selagine; Huperzine-A; L-huperzine A; Selagine

$$$$