68085564
  -OEChem-05082400082D

 44 46  0     0  0  0  0  0  0999 V2000
    6.3981    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128   -1.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0437   -1.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7073   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951   -2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1141   -0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2346   -2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239   -1.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650   -3.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7935   -3.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6595   -3.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7967   -2.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6805   -1.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3662   -0.4007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477   -0.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7739   -3.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    2.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    2.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68085564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAACx/AAAHgAIAAAADCzhngY+xvIIFACiAzRnRACSjCAxoiAY2CA+bJgMZuLE8duWvCjmyBnI6Aew8O8OIAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethoxy-2-(1-isopropylpyrazol-3-yl)-7-methoxy-quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethoxy-7-methoxy-2-(1-propan-2-yl-3-pyrazolyl)quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethoxy-7-methoxy-2-(1-propan-2-ylpyrazol-3-yl)quinoline

> <PUBCHEM_IUPAC_NAME>
4-ethoxy-7-methoxy-2-(1-propan-2-ylpyrazol-3-yl)quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethoxy-7-methoxy-2-(1-propan-2-ylpyrazol-3-yl)quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethoxy-2-(1-isopropylpyrazol-3-yl)-7-methoxy-quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O2/c1-5-23-18-11-17(15-8-9-21(20-15)12(2)3)19-16-10-13(22-4)6-7-14(16)18/h6-12H,5H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
IQTWUNUUZSLKLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
311.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=NC2=C1C=CC(=C2)OC)C3=NN(C=C3)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC(=NC2=C1C=CC(=C2)OC)C3=NN(C=C3)C(C)C

> <PUBCHEM_CACTVS_TPSA>
49.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.16337692

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  15  8
13  18  8
14  16  8
17  20  8
18  19  8
19  20  8
3  10  8
3  4  8
4  7  8
5  13  8
5  8  8
7  15  8
8  16  8
9  13  8
9  14  8
9  17  8

$$$$