16745640
  -OEChem-05122405332D

 58 61  0     1  0  0  0  0  0999 V2000
   11.5130    3.4408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388    0.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -1.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -0.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    2.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1555   -2.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709    0.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388    0.7100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9049    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709    1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4350    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4311   -0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4350    2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2952   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2914   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3501    1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5357    3.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0164    2.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -0.7084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    0.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288   -0.6929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -0.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    2.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6577   -0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0452    0.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6493    0.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6577    2.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8210   -0.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2168   -1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9054   -1.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5095   -0.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812   -2.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0771   -2.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0733    3.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    2.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531   -3.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6 28  1  0  0  0  0
  6 58  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
854

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAaIAAAAgQAAAAAAAAACBgAAAHgQACAAADUzl2AayCYMABgiMAqTWSAKDAIAgChBIiBlIBMgIMBKogQUGQAhEwACogceoyAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-hydroxybutyl)-7-methyl-6,8-dioxo-3-(3-thienyl)-7-isoquinolyl] cyclopentanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
cyclopentanecarboxylic acid [2-(4-hydroxybutyl)-7-methyl-6,8-dioxo-3-(3-thiophenyl)-7-isoquinolinyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(4-hydroxybutyl)-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate

> <PUBCHEM_IUPAC_NAME>
[2-(4-hydroxybutyl)-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[7-methyl-2-(4-oxidanylbutyl)-6,8-bis(oxidanylidene)-3-thiophen-3-yl-isoquinolin-7-yl] cyclopentanecarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopentanecarboxylic acid [2-(4-hydroxybutyl)-6,8-diketo-7-methyl-3-(3-thienyl)-7-isoquinolyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27NO5S/c1-24(30-23(29)16-6-2-3-7-16)21(27)13-18-12-20(17-8-11-31-15-17)25(9-4-5-10-26)14-19(18)22(24)28/h8,11-16,26H,2-7,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RZLGKXYUDXZXKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
441.16099414

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(=O)C=C2C=C(N(C=C2C1=O)CCCCO)C3=CSC=C3)OC(=O)C4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(=O)C=C2C=C(N(C=C2C1=O)CCCCO)C3=CSC=C3)OC(=O)C4CCCC4

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.16099414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  30  8
1  31  8
14  19  3
26  29  8
26  30  8
29  31  8

$$$$