138393288
  -OEChem-08082410242D

 46 48  0     1  0  0  0  0  0999 V2000
    2.8758    3.6195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    2.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    3.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1391    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    3.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8826    2.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491    3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7055    3.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949    5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155    4.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    4.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138393288

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgIQAAAADCvBmGQwwIPAAACIAiVSUACCAAAhBwAIiAEIZohIIDLBl5HEIAhglgDIyAcYiMCOAAACAAIAAAAAAAQABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[1-(2-chloroacetyl)pyrrolidin-2-yl]phenyl]-N-(3-chlorophenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[1-(2-chloro-1-oxoethyl)-2-pyrrolidinyl]phenyl]-N-(3-chlorophenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-[1-(2-chloroacetyl)pyrrolidin-2-yl]phenyl]-<I>N</I>-(3-chlorophenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[3-[1-(2-chloroacetyl)pyrrolidin-2-yl]phenyl]-N-(3-chlorophenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[1-(2-chloranylethanoyl)pyrrolidin-2-yl]phenyl]-N-(3-chlorophenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[1-(2-chloroacetyl)pyrrolidin-2-yl]phenyl]-N-(3-chlorophenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20Cl2N2O2/c21-13-20(26)24-9-3-8-18(24)15-5-1-4-14(10-15)11-19(25)23-17-7-2-6-16(22)12-17/h1-2,4-7,10,12,18H,3,8-9,11,13H2,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJGDVCKAHPNDQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
390.0901833

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20Cl2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
391.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C(=O)CCl)C2=CC=CC(=C2)CC(=O)NC3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(N(C1)C(=O)CCl)C2=CC=CC(=C2)CC(=O)NC3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.0901833

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
11  14  8
13  15  8
14  17  8
15  18  8
17  18  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  11  3

$$$$
