25102417
  -OEChem-04252413312D

 47 49  0     0  0  0  0  0  0999 V2000
    3.7320    1.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    4.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288    4.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    6.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    6.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  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
 11 15  2  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25102417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAjBmgQ+wJPMEACoAjV3VACCgCA1AiAI2CG4ZNgIYPLAlbGUIQhglgDIyYcciACOCAAAQAAAAAAQAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-N-[2-(4-methylanilino)-2-oxo-ethyl]-3-pyrrol-1-yl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-pyrrolyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-<I>N</I>-[2-(4-methylanilino)-2-oxoethyl]-3-pyrrol-1-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-pyrrol-1-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-N-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]-3-pyrrol-1-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-keto-2-(p-toluidino)ethyl]-N-methyl-3-pyrrol-1-yl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O2/c1-16-8-10-18(11-9-16)22-20(25)15-23(2)21(26)17-6-5-7-19(14-17)24-12-3-4-13-24/h3-14H,15H2,1-2H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
LCYBVSOFHBBEEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
347.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)C2=CC(=CC=C2)N3C=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)C2=CC(=CC=C2)N3C=CC=C3

> <PUBCHEM_CACTVS_TPSA>
54.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.16337692

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  15  8
12  15  8
16  22  8
16  23  8
17  19  8
18  20  8
19  20  8
21  24  8
21  25  8
22  24  8
23  25  8
4  17  8
4  18  8
6  10  8
6  11  8
7  10  8
7  12  8

$$$$