69460
 OpenBabel05082101102D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.6660   -0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69460

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
111

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHAAQAAAADAjBGAQwwILAAACAAiRCQACCAAAhAgAIiIAIZIgIICLAkZGEIAhgkADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3,4-tetrahydroquinoline

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2,3,4-tetrahydroquinoline

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,3,4-tetrahydroquinoline

>  <PUBCHEM_IUPAC_NAME>
1,2,3,4-tetrahydroquinoline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3,4-tetrahydroquinoline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3,4-tetrahydroquinoline

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2

>  <PUBCHEM_IUPAC_INCHIKEY>
LBUJPTNKIBCYBY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.3

>  <PUBCHEM_EXACT_MASS>
133.089149

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H11N

>  <PUBCHEM_MOLECULAR_WEIGHT>
133.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=CC=CC=C2NC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=CC=CC=C2NC1

>  <PUBCHEM_CACTVS_TPSA>
12

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.089149

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
