4962000
  -OEChem-06192423182D

 34 35  0     0  0  0  0  0  0999 V2000
    8.6461    1.0808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088    0.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243    2.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -1.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    0.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -0.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625    2.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    2.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    1.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.7140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -3.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119   -0.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915    0.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  3  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962000

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAAB4AAAHgIQAAAADA/hnkYztJPMFEC4B69y9ACiiCklICAJ2CG+TNjOpnLEvbvHGSjs1RPY6a6YEQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[3-cyano-1-(2-furylmethyl)-4,5-dimethyl-pyrrol-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[3-cyano-1-(2-furanylmethyl)-4,5-dimethyl-2-pyrrolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethyl-pyrrol-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[3-cyano-1-(2-furfuryl)-4,5-dimethyl-pyrrol-2-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14ClN3O2/c1-9-10(2)18(8-11-4-3-5-20-11)14(12(9)7-16)17-13(19)6-15/h3-5H,6,8H2,1-2H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
YFLFNIONEHANRI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
291.0774544

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
291.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N(C(=C1C#N)NC(=O)CCl)CC2=CC=CO2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N(C(=C1C#N)NC(=O)CCl)CC2=CC=CO2)C

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.0774544

> <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
15  18  8
18  19  8
2  13  8
2  19  8
4  7  8
4  8  8
7  9  8
8  11  8
9  11  8

$$$$
