160510
  -OEChem-04282423262D

 26 28  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
    4.0274   -0.6871    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
    6.7328   -1.2631    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
    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
    6.6498    1.4508    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
    6.7513   -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
    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
    7.2416    1.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    2.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.6356    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  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160510

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
259

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgB8AAAHAAQAAAADAjBHgQywPLJkACgAyRiRACCgCAhAiAImSAwZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole

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

> <PUBCHEM_IUPAC_NAME>
1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-4,9-dihydro-3H-beta-carboline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CWOYLIJQLSNRRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
184.100048391

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2

> <PUBCHEM_MOLECULAR_WEIGHT>
184.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NCCC2=C1NC3=CC=CC=C23

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NCCC2=C1NC3=CC=CC=C23

> <PUBCHEM_CACTVS_TPSA>
28.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.100048391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  7  8
10  13  8
11  14  8
13  14  8
3  4  8
3  6  8
6  10  8
6  7  8
7  11  8

$$$$
