16667410
  -OEChem-05122400342D

 32 32  0     0  0  0  0  0  0999 V2000
    2.8190    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    8.0334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    6.9092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047    6.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    5.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    7.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    6.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    7.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    5.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271    8.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773    6.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    5.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    5.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286    5.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    5.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    8.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380    7.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    5.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    8.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190    8.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    9.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    8.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    5.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    2.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    2.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 17  2  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16667410

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAQAAAAAgQAAAAAAAAEAAAAAAHgAQCAAADAzBgAQCAALAAACIAqRSQACAAAAgAgAICIAIAEgIAAAAgAAEAAAAkACIgcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-2,3,4,9-tetrahydro-beta-carbolin-7-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O.ClH.H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;/h2-3,6,13-14H,4-5H2,1H3;1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
URBNXQSZWRVVSQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
254.0822054

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
254.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1.O.Cl

> <PUBCHEM_CACTVS_TPSA>
42.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.0822054

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  12  8
4  8  8
6  8  8
6  9  8
9  12  8

$$$$