18552652
  -OEChem-05042419562D

 54 57  0     0  0  0  0  0  0999 V2000
    6.3981   -0.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0437    1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347    3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    2.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    2.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -0.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842   -3.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -2.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7739    3.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650    4.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3294    2.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 26  1  0  0  0  0
 21 28  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18552652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAACx0AAAHgAQAAAADAzhmAYyBIPABECIAq1S0ACCCAAkIgAIiAGODMgMZjKEtTuWOSjkxhGIqceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-furanyl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-3-(3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N2O3/c1-17-9-10-20(14-18(17)2)24(28)26-23(15-22-8-5-13-30-22)25(29)27-12-11-19-6-3-4-7-21(19)16-27/h3-10,13-15H,11-12,16H2,1-2H3,(H,26,28)/b23-15-

> <PUBCHEM_IUPAC_INCHIKEY>
OHBFSWJGPHAWEI-HAHDFKILSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
400.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N3CCC4=CC=CC=C4C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)N3CCC4=CC=CC=C4C3)C

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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
12  14  8
13  15  8
14  15  8
19  22  8
19  24  8
2  21  8
2  30  8
20  22  8
20  23  8
21  28  8
23  25  8
24  25  8
28  29  8
29  30  8
9  10  8
9  12  8

$$$$