68972113
  -OEChem-04262401332D

 33 34  0     0  0  0  0  0  0999 V2000
    5.4641    0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    1.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    1.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -0.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -0.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68972113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAACAAADAzhngY+jtIIFgCoAzT3TASCiCA3IiAI2CG+bNgOJvLEtbuGeSjkwBHY+YeY2LOOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-butoxyisoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-butoxy-3-isoquinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-butoxyisoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-butoxyisoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-butoxyisoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-butoxyisoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15NO3/c1-2-3-6-18-12-5-4-10-9-15-13(14(16)17)8-11(10)7-12/h4-5,7-9H,2-3,6H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
PNPZDSAFGSKILX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
245.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
245.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=CC2=CC(=NC=C2C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=CC2=CC(=NC=C2C=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.10519334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  16  8
12  13  8
15  17  8
4  16  8
4  17  8
8  10  8
8  11  8
8  15  8
9  11  8
9  12  8

$$$$