170709675
  -OEChem-04242409032D

 35 36  0     0  0  0  0  0  0999 V2000
    8.7576    2.6045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.6627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    2.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329    3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.4395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    3.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    3.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340    3.3050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    2.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170709675

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIQAAAADA/BnkQ+gJPMEACoA7V3VACCgCA3AiAI2KG4ZthIYPrBlbGUIYhghgDIyccciwAuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-4-(2-chloroacetyl)-1-methyl-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-chloro-1-oxoethyl)-1-methyl-N-(phenylmethyl)-2-pyrrolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-4-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-4-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-chloranylethanoyl)-1-methyl-N-(phenylmethyl)pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-4-(2-chloroacetyl)-1-methyl-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15ClN2O2/c1-18-10-12(14(19)8-16)7-13(18)15(20)17-9-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
SBIVFYBGMVTPHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
290.0822054

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
290.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C=C1C(=O)NCC2=CC=CC=C2)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C=C1C(=O)NCC2=CC=CC=C2)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
51.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.0822054

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
13  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
4  6  8
4  9  8
6  8  8
7  8  8
7  9  8

$$$$
