44235152
  -OEChem-05102411412D

 41 44  0     0  0  0  0  0  0999 V2000
    7.2852    2.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.4886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654   -0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8596   -0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717    1.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047   -0.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -2.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -2.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    1.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2454   -1.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -3.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4493   -0.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    3.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44235152

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBmgQ8gJLIEACoAjV3VACCgCAxAiAI2CE4ZNgIIHLAlZGEIAhghADIyQcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-3,4-diphenyl-5-(4-pyridylmethylene)pyrrol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-3,4-diphenyl-5-(pyridin-4-ylmethylidene)-2-pyrrolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-3,4-diphenyl-5-(pyridin-4-ylmethylidene)pyrrol-2-one

> <PUBCHEM_IUPAC_NAME>
(5Z)-3,4-diphenyl-5-(pyridin-4-ylmethylidene)pyrrol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-3,4-diphenyl-5-(pyridin-4-ylmethylidene)pyrrol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-3,4-diphenyl-5-(4-pyridylmethylene)-3-pyrrolin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N2O/c25-22-21(18-9-5-2-6-10-18)20(17-7-3-1-4-8-17)19(24-22)15-16-11-13-23-14-12-16/h1-15H,(H,24,25)/b19-15-

> <PUBCHEM_IUPAC_INCHIKEY>
IBHHLPHMHSXHHS-CYVLTUHYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
324.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
324.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(C(=O)NC2=CC3=CC=NC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C\2=C(C(=O)N/C2=C\C3=CC=NC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.126263138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  16  8
12  17  8
13  18  8
14  19  8
15  22  8
15  23  8
16  20  8
17  20  8
18  21  8
19  21  8
22  24  8
23  25  8
3  24  8
3  25  8
7  11  8
7  12  8
9  13  8
9  14  8

$$$$