6620238
  -OEChem-05082421502D

 65 68  0     0  0  0  0  0  0999 V2000
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    4.7404    3.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -4.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    2.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3152    7.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -4.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6620238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAzBngQ+wJPMEACoA7V3VACCgCA3AiAI2KG4ZNgIYPLAlbGUIQhglgDIyYcYicCOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-benzoylpyrrol-1-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-benzoyl-1-pyrrolyl)-N-[2-[4-(2,3-dimethylphenyl)-1-piperazinyl]ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-benzoylpyrrol-1-yl)-<I>N</I>-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(2-benzoylpyrrol-1-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-[2-(phenylcarbonyl)pyrrol-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-benzoylpyrrol-1-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazino]ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H32N4O2/c1-21-8-6-11-24(22(21)2)30-18-16-29(17-19-30)15-13-28-26(32)20-31-14-7-12-25(31)27(33)23-9-4-3-5-10-23/h3-12,14H,13,15-20H2,1-2H3,(H,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
WAWQQSFPVMZFGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
444.25252628

> <PUBCHEM_MOLECULAR_FORMULA>
C27H32N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
444.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)CCNC(=O)CN3C=CC=C3C(=O)C4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)CCNC(=O)CN3C=CC=C3C(=O)C4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.25252628

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12  14  8
12  15  8
14  16  8
15  18  8
16  19  8
18  19  8
23  25  8
24  26  8
25  26  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
6  23  8
6  24  8

$$$$