Mrv0541 05061310342D          

 29 34  0  0  0  0            999 V2000
    2.3189   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    1.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    3.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    2.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    3.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
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 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
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 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
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 23 14  1  0  0  0  0
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 24 21  1  0  0  0  0
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 25 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  3  1  0  0  0  0
 28 12  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031991

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1)C1=C(N2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C22OC12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4/c1-11(2)9-16-18-17(13-7-6-12(28-3)10-14(13)23-18)19-22(29-19)21(27)24-8-4-5-15(24)20(26)25(16)22/h6-7,9-10,15-16,19,23H,4-5,8H2,1-3H3

> <INCHI_KEY>
XBJWPHYIDCHMPQ-UHFFFAOYSA-N

> <FORMULA>
C22H23N3O4

> <MOLECULAR_WEIGHT>
393.4357

> <EXACT_MASS>
393.168856239

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.37918083624517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methoxy-13-(2-methylprop-1-en-1-yl)-2-oxa-11,14,20-triazahexacyclo[12.7.0.0¹,³.0⁴,¹².0⁵,¹⁰.0¹⁶,²⁰]henicosa-4(12),5(10),6,8-tetraene-15,21-dione

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.3181749296666676

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.47291486261126

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.665691621219985

> <JCHEM_PKA_STRONGEST_BASIC>
-4.232074497664662

> <JCHEM_POLAR_SURFACE_AREA>
78.17

> <JCHEM_REFRACTIVITY>
105.8096

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methoxy-13-(2-methylprop-1-en-1-yl)-2-oxa-11,14,20-triazahexacyclo[12.7.0.0¹,³.0⁴,¹².0⁵,¹⁰.0¹⁶,²⁰]henicosa-4(12),5(10),6,8-tetraene-15,21-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epoxyfumitremorgin C

$$$$