3848953
  -OEChem-06192423172D

 29 30  0     1  0  0  0  0  0999 V2000
    7.2641   -2.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3848953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgIACAAADCvBmEQwCIMAAgCIAiHSGACCAAAgAAAIiAGIBIhKIDKAkTHEYAhkhgCYiAeYyLCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-chloro-1-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-chloroacetyl)-3,4-dihydro-1<I>H</I>-isoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-chloranylethanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12ClNO3/c13-6-11(15)14-7-9-4-2-1-3-8(9)5-10(14)12(16)17/h1-4,10H,5-7H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
VLTRMJIHFUUWHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
253.0505709

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
253.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(N(CC2=CC=CC=C21)C(=O)CCl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(N(CC2=CC=CC=C21)C(=O)CCl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.0505709

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  14  8
12  15  8
14  16  8
15  16  8
6  11  3
9  10  8
9  12  8

$$$$
