70732926
  -OEChem-05062420362D

 44 46  0     1  0  0  0  0  0999 V2000
    5.4641    0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -2.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -4.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -3.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329   -4.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -1.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -1.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -1.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    4.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    4.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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>
70732926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgAAAAAADCjBngQ+wJMMEACoAzV3VACCgCA3AiAI2CG4ZNgIYPLAlbGUIQhghgDIyYcYgQAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-4-(1-methylpyrrole-2-carbonyl)-1-(p-tolyl)piperazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-1-(4-methylphenyl)-4-[(1-methyl-2-pyrrolyl)-oxomethyl]-2-piperazinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-1-(4-methylphenyl)-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one

> <PUBCHEM_IUPAC_NAME>
5-methyl-1-(4-methylphenyl)-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-1-(4-methylphenyl)-4-(1-methylpyrrol-2-yl)carbonyl-piperazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-4-(1-methylpyrrole-2-carbonyl)-1-(p-tolyl)piperazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O2/c1-13-6-8-15(9-7-13)21-11-14(2)20(12-17(21)22)18(23)16-5-4-10-19(16)3/h4-10,14H,11-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JBJCMVXANSAXJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
311.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)CN1C(=O)C2=CC=CN2C)C3=CC=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(C(=O)CN1C(=O)C2=CC=CN2C)C3=CC=C(C=C3)C

> <PUBCHEM_CACTVS_TPSA>
45.6

> <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>
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>
12  14  8
12  15  8
13  16  8
14  17  8
15  18  8
16  21  8
17  19  8
18  19  8
20  21  8
5  13  8
5  20  8
6  10  3

$$$$