449440
  -OEChem-04282423472D

 28 30  0     1  0  0  0  0  0999 V2000
    7.0864   -1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -0.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.7022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.2885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3364    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -0.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395   -0.1607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    1.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    0.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    2.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -2.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  6  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
449440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAQCAAADCjBngQwyPLJkgCoAyTyTACCgCAhAiAImaG4ZJgKYPLAkbGUYAhkkADYyAeY2fOegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-2,3,4,9-tetrahydro-1<I>H</I>-pyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FSNCEEGOMTYXKY-JTQLQIEISA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
216.089877630

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
216.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](NCC2=C1C3=CC=CC=C3N2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
65.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.089877630

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
43

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  14  8
12  15  8
14  16  8
15  16  8
4  11  8
4  8  8
5  10  8
5  8  8
7  13  6

$$$$
