Mrv0541 05061307102D          

 28 32  0  0  0  0            999 V2000
    0.8622    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    0.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    1.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    3.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091   -0.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    1.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 22  5  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  2  0  0  0  0
 27  3  1  0  0  0  0
 27 17  1  0  0  0  0
 28  4  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027716

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC12CCCN3CCC4(C(CC1)N(C(C)=O)C1=C4C=CC(OC)=C1OC)C23

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O3/c1-5-22-10-6-13-24-14-12-23(21(22)24)16-7-8-17(27-3)20(28-4)19(16)25(15(2)26)18(23)9-11-22/h7-8,18,21H,5-6,9-14H2,1-4H3

> <INCHI_KEY>
BTDUGGGJFMJNOB-UHFFFAOYSA-N

> <FORMULA>
C23H32N2O3

> <MOLECULAR_WEIGHT>
384.5118

> <EXACT_MASS>
384.2412929

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.80090058410033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}ethan-1-one

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
2.6254627930000005

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.740372637739435

> <JCHEM_POLAR_SURFACE_AREA>
42.010000000000005

> <JCHEM_REFRACTIVITY>
108.73499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}ethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-Pyrifolidine

$$$$