Mrv0541 02241219112D          

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   -1.4407   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023107

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1(=O)CCC23C4OC5=C(O)C=CC(CC1C2C=CC4O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3

> <INCHI_KEY>
AMAPEXTUMXQULJ-UHFFFAOYSA-N

> <FORMULA>
C17H19NO4

> <MOLECULAR_WEIGHT>
301.3371

> <EXACT_MASS>
301.131408101

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.496275733663836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,14-dihydroxy-4-methyl-12-oxa-4λ⁵-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-4-one

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.07268204366666614

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.782766070986089

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.807915086668054

> <JCHEM_PKA_STRONGEST_BASIC>
2.74930407843556

> <JCHEM_POLAR_SURFACE_AREA>
76.57

> <JCHEM_REFRACTIVITY>
82.1673

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,14-dihydroxy-4-methyl-12-oxa-4λ⁵-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Genomorphine

> <CAS>
639-46-3

$$$$