Mrv0541 05061304452D          

 28 32  0  0  0  0            999 V2000
    6.9136    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0119    2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278    2.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198    0.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621   -0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    0.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
 25  3  1  0  0  0  0
 25 21  1  0  0  0  0
 26 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 10  1  0  0  0  0
 27 20  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023103

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1OC2C(N(C)CCC3=CC(OC)=C(O)C=C23)C2=C1C1=C(OCO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO6/c1-22-7-6-11-8-16(24-2)14(23)9-13(11)19-18(22)12-4-5-15-20(27-10-26-15)17(12)21(25-3)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3

> <INCHI_KEY>
NRJVOXUCVMTVSZ-UHFFFAOYSA-N

> <FORMULA>
C21H23NO6

> <MOLECULAR_WEIGHT>
385.4104

> <EXACT_MASS>
385.152537473

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.83830594746796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11,17-dimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.9436895819999997

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.10265354266689

> <JCHEM_PKA_STRONGEST_BASIC>
6.175964522939163

> <JCHEM_POLAR_SURFACE_AREA>
69.62000000000002

> <JCHEM_REFRACTIVITY>
101.45349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,17-dimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Methylporphyroxine

> <CAS>
18211-29-5

$$$$