146013528
  -OEChem-04242409472D

 37 38  0     0  0  0  0  0  0999 V2000
    8.7576    3.9145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    2.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    3.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    2.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329    4.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    5.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    5.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    4.1811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340    4.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    4.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6418    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 27  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  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 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146013528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIQAAAADA/BnkQ+gJPMEADoG7V3VAiCgCA3AiAI2KG4ZthIYPrBlbGUIYhghgDIyccciwAuQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-chloroacetyl)-N-[(4-ethynylphenyl)methyl]-1-methyl-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-chloro-1-oxoethyl)-N-[(4-ethynylphenyl)methyl]-1-methyl-2-pyrrolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-chloroacetyl)-<I>N</I>-[(4-ethynylphenyl)methyl]-1-methylpyrrole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-(2-chloroacetyl)-N-[(4-ethynylphenyl)methyl]-1-methylpyrrole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-chloranylethanoyl)-N-[(4-ethynylphenyl)methyl]-1-methyl-pyrrole-2-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15ClN2O2/c1-3-12-4-6-13(7-5-12)10-19-17(22)15-8-14(11-20(15)2)16(21)9-18/h1,4-8,11H,9-10H2,2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MLOJTJXDYQBQRB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
314.0822054

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.8

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

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

> <PUBCHEM_CACTVS_TPSA>
51.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.0822054

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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

$$$$
