Mrv1572004221604572D          

 31 33  0  0  0  0            999 V2000
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   -2.6538   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8838    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8287    0.8335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    1.5480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287    2.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -0.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
 14  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM018569

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=C(OC)C=C2C(CCN3C(=O)N(C)\C(C=C23)=N\C2=C(C)C=C(C)C=C2C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O3.ClH/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4;/h9-13H,7-8H2,1-6H3;1H/b25-22+;

> <INCHI_KEY>
DTCZZBVPTHVXFA-OSMRDGEFSA-N

> <FORMULA>
C24H28ClN3O3

> <MOLECULAR_WEIGHT>
441.96

> <EXACT_MASS>
441.1819195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.440562133115044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2H,3H,4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one hydrochloride

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.578401048333332

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.367798304981827

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
121.55099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-6H,7H-pyrimido[4,3-a]isoquinolin-4-one hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Trequinsin hydrochloride

> <CAS>
78416-81-6

$$$$