Mrv1533004161521072D          

 21 24  0  0  0  0            999 V2000
    1.6464   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -0.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    3.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    4.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    3.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    0.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950    0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    0.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    1.3259    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 21  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252590

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C2CN(C)CCC34C=CC(=O)CC3OC1=C24

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3

> <INCHI_KEY>
QENVUHCAYXAROT-UHFFFAOYSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.343

> <EXACT_MASS>
285.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.823645731435057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17),15-tetraen-14-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.803082757666668

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.690166902360907

> <JCHEM_PKA_STRONGEST_BASIC>
7.707095822710327

> <JCHEM_POLAR_SURFACE_AREA>
38.769999999999996

> <JCHEM_REFRACTIVITY>
81.29710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17),15-tetraen-14-one

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0252590

> <GENERIC_NAME>
Galanthaminone

$$$$