Mrv1572004191601072D          

 21 25  0  0  0  0            999 V2000
   -1.3684    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    2.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17  5  2  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  2  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003965

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2CCC3=C4C=CC5=CC=CC=C5C4=CC(C=C1)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3

> <INCHI_KEY>
PPQNQXQZIWHJRB-UHFFFAOYSA-N

> <FORMULA>
C21H16

> <MOLECULAR_WEIGHT>
268.359

> <EXACT_MASS>
268.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.28105387522582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-methylpentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,3,5,7,9,11,13(20),14,16-nonaene

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
6.018214351333333

> <ALOGPS_LOGS>
-8.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
88.72999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylcholanthrene

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Methylcholanthrene

> <CAS>
56-49-5

> <SYNONYMS>
3-Methyl-1,2-dihydrobenzo[j]aceanthrylene

$$$$