Mrv0541 09071422382D          

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   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
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 11  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003589

> <DATABASE_NAME>
chemdb

> <SMILES>
C1=CC=C2C(C=CC3=NC4=C(C=C23)C2=CC=CC=C2C=C4)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H

> <INCHI_KEY>
ANUCHZVCBDOPOX-UHFFFAOYSA-N

> <FORMULA>
C21H13N

> <MOLECULAR_WEIGHT>
279.3346

> <EXACT_MASS>
279.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.08096627876651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.485181066999999

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.792702022501238

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
88.9579

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DIBENZ[a,j]ACRIDINE

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4629

> <NAME>
Dibenz[a,j]acridine

> <CAS>
224-42-0

> <SYNONYMS>
Dibenz(a,j)acridine; Dibenz[<i>a</i>,<i>j</i>]acridine

> <TYPES>
Organic Compound; Cigarette Toxin; Natural Compound

$$$$