70679542
  -OEChem-04192416142D

 66 69  0     0  0  0  0  0  0999 V2000
    8.1654    0.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    0.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    2.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    1.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    3.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -3.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0634   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3314   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0890    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0401    2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1590    3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9063    2.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717    2.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9018    3.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0931    0.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4918    2.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70679542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgAQAAAADAzBngYz9pPJlACoA6dydACCiCmnIiAImaGubNiMJnrE9buEMahk1hPI6eecy8CuqAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-<I>N</I>-[2-(4-methoxyphenyl)ethyl]-1<I>H</I>-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5-(phenylcarbonyl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H30N4O3/c1-33(2)22-13-11-20(12-14-22)24-25(28(30)32-26(24)27(34)21-7-5-4-6-8-21)29(35)31-18-17-19-9-15-23(36-3)16-10-19/h4-16,32H,17-18,30H2,1-3H3,(H,31,35)

> <PUBCHEM_IUPAC_INCHIKEY>
WFXITBYOIVHLIF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
482.23179083

> <PUBCHEM_MOLECULAR_FORMULA>
C29H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
482.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C2=C(NC(=C2C(=O)NCCC3=CC=C(C=C3)OC)N)C(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)C2=C(NC(=C2C(=O)NCCC3=CC=C(C=C3)OC)N)C(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.23179083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
11  16  8
11  17  8
16  20  8
17  21  8
19  20  8
19  21  8
22  24  8
22  25  8
23  26  8
23  27  8
24  30  8
25  31  8
26  33  8
27  34  8
30  32  8
31  32  8
33  35  8
34  35  8
4  10  8
4  12  8
8  10  8
8  9  8
9  12  8

$$$$