2723643
  -OEChem-04282423382D

 38 37  0     0  0  0  0  0  0999 V2000
    0.0000    4.3530    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1774    1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738    8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738    6.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    2.9110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2095    1.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8731    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    2.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8577    2.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547    1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8045    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934    0.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    3.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060    0.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5013    0.7082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6955    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    3.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3963    3.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9893    4.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127    3.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635    0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    1.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    0.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    9.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368    9.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    6.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368    6.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  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 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2723643

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgB8AAAHgAQCAAADAzBngYyxvLJlACgAyRiRACCiCAhIiAImSA2bJgMJuLEsZuEMChm0BnI6AeQ0PMOoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-1-methyl-4,9-dihydro-3<I>H</I>-pyrido[3,4-b]indole;dihydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;dihydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline;dihydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O.ClH.2H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;;/h3-4,7,15H,5-6H2,1-2H3;1H;2*1H2

> <PUBCHEM_IUPAC_INCHIKEY>
LCEKUHFBUFUSSY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
286.1084202

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
286.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NCCC2=C1NC3=C2C=CC(=C3)OC.O.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NCCC2=C1NC3=C2C=CC(=C3)OC.O.O.Cl

> <PUBCHEM_CACTVS_TPSA>
39.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.1084202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
11  15  8
14  18  8
15  16  8
16  18  8
5  11  8
5  8  8
7  10  8
7  8  8

$$$$
