Mrv0541 02241216322D          

 22 25  0  0  0  0            999 V2000
   -0.3710    1.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -0.1820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    0.2209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7290    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    1.4336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2741    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  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 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  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
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16  1  1  1  0  0  0
 12  9  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM024277

> <DATABASE_NAME>
chemdb

> <SMILES>
CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3C=C(OC)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1

> <INCHI_KEY>
BDIVMECULLJBMU-KSSFIOAISA-N

> <FORMULA>
C18H21NO3

> <MOLECULAR_WEIGHT>
299.3642

> <EXACT_MASS>
299.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.520073353057214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,16R)-4,16-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-5-ol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.5464514592804244

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.334145942929953

> <JCHEM_PKA_STRONGEST_BASIC>
11.703071708381405

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
87.95689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,16R)-4,16-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-5-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Erysodine

> <CAS>
7290-03-1

$$$$