0
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 13  2  0
  8 13  1  0
  9 14  2  0
 10 14  1  0
 11 12  1  0
 11 13  1  0
 12 14  1  0
M  END
>  <inchi>  (1) 
InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2

>  <inchikey>  (1) 
QWUWMCYKGHVNAV-UHFFFAOYSA-N

>  <canonical_smiles>  (1) 
c1ccc(CCc2ccccc2)cc1

>  <isomeric_smiles>  (1) 
c1ccc(CCc2ccccc2)cc1

>  <molecular_formula>  (1) 
C14H14

>  <ID>  (1) 
65

>  <NAME>  (1) 
bibenzyl

>  <SOL>  (1) 
-4.62

>  <SMILES>  (1) 
c1ccccc1CCc2ccccc2

>  <SOL_classification>  (1) 
(A) low

>  <molecular_weight>  (1) 
182.266

$$$$
1
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 10  1  0
  3  4  2  0
  3  6  1  0
  4  9  1  0
  5  7  1  0
  5  8  2  0
  6 11  2  0
  7 10  2  0
  8 11  1  0
  9 12  2  0
 10 12  1  0
 11 12  1  0
M  END
>  <inchi>  (2) 
InChI=1S/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3

>  <inchikey>  (2) 
ZMXIYERNXPIYFR-UHFFFAOYSA-N

>  <canonical_smiles>  (2) 
CCc1cccc2ccccc12

>  <isomeric_smiles>  (2) 
CCc1cccc2ccccc12

>  <molecular_formula>  (2) 
C12H12

>  <ID>  (2) 
70

>  <NAME>  (2) 
1-ethylnaphthalene

>  <SOL>  (2) 
-4.17

>  <SMILES>  (2) 
c1ccc2ccccc2c1CC

>  <SOL_classification>  (2) 
(A) low

>  <molecular_weight>  (2) 
156.228

$$$$
2
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2 10  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  5 11  2  0
  6 12  2  0
  7  9  1  0
  7 10  2  0
  8  9  2  0
  8 11  1  0
 10 12  1  0
 11 12  1  0
M  END
>  <inchi>  (3) 
InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3

>  <inchikey>  (3) 
QHJMFSMPSZREIF-UHFFFAOYSA-N

>  <canonical_smiles>  (3) 
Cc1cc(C)c2ccccc2c1

>  <isomeric_smiles>  (3) 
Cc1cc(C)c2ccccc2c1

>  <molecular_formula>  (3) 
C12H12

>  <ID>  (3) 
75

>  <NAME>  (3) 
1,3-dimethylnaphthalene

>  <SOL>  (3) 
-4.29

>  <SMILES>  (3) 
c1c(C)cc2ccccc2c1C

>  <SOL_classification>  (3) 
(A) low

>  <molecular_weight>  (3) 
156.228

$$$$
3
     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  6  1  0
  3  4  1  0
  3  7  2  0
  4  8  2  0
  5 11  2  0
  6 12  2  0
  7 13  1  0
  8 14  1  0
  9 11  1  0
  9 13  2  0
 10 12  1  0
 10 14  2  0
 11 12  1  0
 13 14  1  0
M  END
>  <inchi>  (4) 
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

>  <inchikey>  (4) 
MWPLVEDNUUSJAV-UHFFFAOYSA-N

>  <canonical_smiles>  (4) 
c1ccc2cc3ccccc3cc2c1

>  <isomeric_smiles>  (4) 
c1ccc2cc3ccccc3cc2c1

>  <molecular_formula>  (4) 
C14H10

>  <ID>  (4) 
80

>  <NAME>  (4) 
anthracene

>  <SOL>  (4) 
-6.35

>  <SMILES>  (4) 
c(c(ccc1)cc(c2ccc3)c3)(c1)c2

>  <SOL_classification>  (4) 
(A) low

>  <molecular_weight>  (4) 
178.234

$$$$
4
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 12  1  0
  3  5  2  0
  3  7  1  0
  4  6  1  0
  4  8  2  0
  5  9  1  0
  6 10  2  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
 10 16  1  0
 11 13  1  0
 11 14  2  0
 12 15  1  0
 12 16  2  0
 13 15  1  0
 14 16  1  0
M  END
>  <inchi>  (5) 
InChI=1S/C16H14/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16/h3-10H,1-2H3

>  <inchikey>  (5) 
JTGMTYWYUZDRBK-UHFFFAOYSA-N

>  <canonical_smiles>  (5) 
Cc1c2ccccc2c(C)c2ccccc12

>  <isomeric_smiles>  (5) 
Cc1c2ccccc2c(C)c2ccccc12

>  <molecular_formula>  (5) 
C16H14

>  <ID>  (5) 
85

>  <NAME>  (5) 
9,10-dimethylanthracene

>  <SOL>  (5) 
-6.57

>  <SMILES>  (5) 
Cc2c1ccccc1c(C)c3ccccc23

>  <SOL_classification>  (5) 
(A) low

>  <molecular_weight>  (5) 
206.288

$$$$
5
     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  6  1  0
  3  4  1  0
  3  7  2  0
  4  8  2  0
  5 13  2  0
  6 14  2  0
  7 15  1  0
  8 16  1  0
  9 13  1  0
  9 17  2  0
 10 14  1  0
 10 18  2  0
 11 15  2  0
 11 17  1  0
 12 16  2  0
 12 18  1  0
 13 14  1  0
 15 16  1  0
 17 18  1  0
M  END
>  <inchi>  (6) 
InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H

>  <inchikey>  (6) 
IFLREYGFSNHWGE-UHFFFAOYSA-N

>  <canonical_smiles>  (6) 
c1ccc2cc3cc4ccccc4cc3cc2c1

>  <isomeric_smiles>  (6) 
c1ccc2cc3cc4ccccc4cc3cc2c1

>  <molecular_formula>  (6) 
C18H12

>  <ID>  (6) 
90

>  <NAME>  (6) 
naphthacene

>  <SOL>  (6) 
-8.6

>  <SMILES>  (6) 
c(c(cc(c1ccc2)c2)cc(c3ccc4)c4)(c1)c3

>  <SOL_classification>  (6) 
(A) low

>  <molecular_weight>  (6) 
228.294

$$$$
6
     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  5  1  0
  2  4  1  0
  2  6  2  0
  3  7  1  0
  4  8  2  0
  5 13  2  0
  6 14  1  0
  7 15  2  0
  8 16  1  0
  9 11  2  0
  9 13  1  0
 10 12  1  0
 10 14  2  0
 11 18  1  0
 12 17  2  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 17 18  1  0
M  END
>  <inchi>  (7) 
InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H

>  <inchikey>  (7) 
WDECIBYCCFPHNR-UHFFFAOYSA-N

>  <canonical_smiles>  (7) 
c1ccc2c(c1)ccc1c3ccccc3ccc21

>  <isomeric_smiles>  (7) 
c1ccc2c(c1)ccc1c3ccccc3ccc21

>  <molecular_formula>  (7) 
C18H12

>  <ID>  (7) 
95

>  <NAME>  (7) 
chrysene

>  <SOL>  (7) 
-8.06

>  <SMILES>  (7) 
c1ccc2ccc3c4ccccc4ccc3c2c1

>  <SOL_classification>  (7) 
(A) low

>  <molecular_weight>  (7) 
228.294

$$$$
7
     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  2  4  1  0
  3  9  2  0
  4 10  2  0
  5  6  2  0
  5  9  1  0
  6 11  1  0
  7  8  1  0
  7 13  2  0
  8 14  2  0
  9 10  1  0
 10 12  1  0
 11 12  2  0
 11 13  1  0
 12 14  1  0
M  END
>  <inchi>  (8) 
InChI=1S/C12H8N2/c1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11/h1-8H

>  <inchikey>  (8) 
YUFRAQHYKKPYLH-UHFFFAOYSA-N

>  <canonical_smiles>  (8) 
c1ccc2c(c1)ccc1nccnc12

>  <isomeric_smiles>  (8) 
c1ccc2c(c1)ccc1nccnc12

>  <molecular_formula>  (8) 
C12H8N2

>  <ID>  (8) 
100

>  <NAME>  (8) 
1,7-phenantroline

>  <SOL>  (8) 
-2.68

>  <SMILES>  (8) 
c1ccc2ccc3nccnc3c2c1

>  <SOL_classification>  (8) 
(B) medium

>  <molecular_weight>  (8) 
180.21

$$$$
8
     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  6  1  0
  3  4  1  0
  3  7  2  0
  4  8  2  0
  5 12  2  0
  6 13  2  0
  7 14  1  0
  8 16  1  0
  9 10  2  0
  9 12  1  0
 10 15  1  0
 11 17  2  0
 11 18  1  0
 12 13  1  0
 13 17  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 18 19  1  0
M  END
>  <inchi>  (9) 
InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2

>  <inchikey>  (9) 
KIVUHCNVDWYUNP-UHFFFAOYSA-N

>  <canonical_smiles>  (9) 
Nc1cc2c3ccccc3ccc2c2ccccc12

>  <isomeric_smiles>  (9) 
Nc1cc2c3ccccc3ccc2c2ccccc12

>  <molecular_formula>  (9) 
C18H13N

>  <ID>  (9) 
105

>  <NAME>  (9) 
6-aminochrysene

>  <SOL>  (9) 
-6.2

>  <SMILES>  (9) 
Nc3cc2c1ccccc1ccc2c4ccccc34

>  <SOL_classification>  (9) 
(A) low

>  <molecular_weight>  (9) 
243.309

$$$$
9
     RDKit          2D

 21 25  0  0  0  0  0  0  0  0999 V2000
   -9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    1.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3647    2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4 14  2  0
  5 17  2  0
  6  7  1  0
  6 13  2  0
  7 15  2  0
  8  9  2  0
  8 14  1  0
  9 18  1  0
 10 11  1  0
 10 16  1  0
 11 19  1  0
 12 15  1  0
 12 20  2  0
 13 16  1  0
 14 17  1  0
 15 21  1  0
 16 21  2  0
 17 20  1  0
 18 19  2  0
 18 20  1  0
 19 21  1  0
M  END
>  <inchi>  (10) 
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

>  <inchikey>  (10) 
PPQNQXQZIWHJRB-UHFFFAOYSA-N

>  <canonical_smiles>  (10) 
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3

>  <isomeric_smiles>  (10) 
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3

>  <molecular_formula>  (10) 
C21H16

>  <ID>  (10) 
110

>  <NAME>  (10) 
3-methylcholanthrene

>  <SOL>  (10) 
-7.92

>  <SMILES>  (10) 
c(c(ccc1C)cc(c2ccc3cccc4)c34)(c1CC5)c25

>  <SOL_classification>  (10) 
(A) low

>  <molecular_weight>  (10) 
268.359

$$$$
