5351169
  -OEChem-05082404472D

 49 51  0     0  0  0  0  0  0999 V2000
    4.4324    4.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    0.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    1.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213   -0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -4.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8983    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -1.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -1.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -1.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -2.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -3.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -2.8950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    0.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.9068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -3.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -4.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    2.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.6061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.5276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -5.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -5.5307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323   -4.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846    3.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4879    2.1733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9537    0.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055    4.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913    5.5307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    5.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5351169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWIEAAAAAAAAAAAAAAABgAAAHgAQAAAADAzBngYygJLJlACgAzRjRACCiCAhIiAImSAwZJgKJOLAsZGFEAhgkADY6AcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,5Z)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylene]-5-pyrrol-2-ylidene-pyrrole

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,5Z)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]-5-(2-pyrrolylidene)pyrrole

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,5<I>Z</I>)-3-methoxy-2-[(5-methyl-4-pentyl-1<I>H</I>-pyrrol-2-yl)methylidene]-5-pyrrol-2-ylidenepyrrole

> <PUBCHEM_IUPAC_NAME>
(2Z,5Z)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]-5-pyrrol-2-ylidenepyrrole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,5Z)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]-5-pyrrol-2-ylidene-pyrrole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,5Z)-2-[(4-amyl-5-methyl-1H-pyrrol-2-yl)methylene]-3-methoxy-5-pyrrol-2-ylidene-3-pyrroline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,22-23H,4-6,8H2,1-3H3/b18-17-,19-12-

> <PUBCHEM_IUPAC_INCHIKEY>
WKGQSEFBQTWRPT-UUPRNIFOSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
323.199762429

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=C(NC(=C1)C=C2C(=CC(=C3C=CC=N3)N2)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=C(NC(=C1)/C=C\2/C(=C/C(=C/3\C=CC=N3)/N2)OC)C

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.199762429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  11  8
15  17  8
17  19  8
18  19  8
2  11  8
2  9  8
3  15  8
3  18  8
7  10  8
7  9  8

$$$$