16759321
  -OEChem-05092422572D

 47 49  0     1  0  0  0  0  0999 V2000
    7.2641    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   -0.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -1.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586    1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16759321

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAGAAAAAAAAAAwQAAAAAAAAACBAAAAHgAAAAAADSjBmAYyCIMABACIAiTSWACCAAAgAgAIiAEIBIgIID6IkRGEIAhnpgCIiAeYyPCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1<I>H</I>-isoquinolin-1-yl)propanedioate

> <PUBCHEM_IUPAC_NAME>
dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-carbomethoxy-3-cyclopropyl-1H-isoquinolin-1-yl)malonic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NO6/c1-24-17(21)15(18(22)25-2)16-13-7-5-4-6-12(13)10-14(11-8-9-11)20(16)19(23)26-3/h4-7,10-11,15-16H,8-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XTHMLNOEULKFJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
359.13688739

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(C1C2=CC=CC=C2C=C(N1C(=O)OC)C3CC3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C(C1C2=CC=CC=C2C=C(N1C(=O)OC)C3CC3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.13688739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  16  3
14  15  8
14  18  8
15  19  8
18  22  8
19  23  8
22  23  8

$$$$