107838
  -OEChem-04262420052D

 25 27  0     0  0  0  0  0  0999 V2000
    4.5274    0.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -0.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -2.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    0.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    1.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -1.8828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -0.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHAAQAAAADAjBHgQwwPLJkACgAyRiRACCgCAhAiAImaA4ZJgIYOLAkZGUIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,4,9-tetrahydro-1<I>H</I>-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_NAME>
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,9-tetrahydro-1H-beta-carboline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
CFTOTSJVQRFXOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
172.100048391

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2

> <PUBCHEM_MOLECULAR_WEIGHT>
172.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCC2=C1C3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCC2=C1C3=CC=CC=C3N2

> <PUBCHEM_CACTVS_TPSA>
27.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.100048391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1  4  8
1  9  8
10  12  8
11  13  8
12  13  8
3  4  8
3  7  8
7  10  8
7  9  8
9  11  8

$$$$