67196458
  -OEChem-04192415462D

 63 66  0     1  0  0  0  0  0999 V2000
   10.6603    1.1012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7328   -0.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.8988    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738   -1.4921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2429   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -1.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7445   -2.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6578   -1.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513   -3.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093   -3.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1448   -2.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7000   -3.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6954    0.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1621   -0.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8617    0.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.4548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -1.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    0.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    1.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    1.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 46  1  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 47  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 31  1  0  0  0  0
 26 57  1  0  0  0  0
 27 30  2  0  0  0  0
 27 58  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 32 60  1  0  0  0  0
 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  2  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67196458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgIACAAADirhmiY/8JMIEgCoAjd3dACCgCkxFyAJ2CE4dpiKcHLBn5GUYAhshgLYyCeYmMKPgAAAIACBAAAAAABAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridyl]-2-(3,5-dichlorophenyl)-N,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-2-(3,5-dichlorophenyl)-N,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(2-chlorophenyl)-6-[(2<I>S</I>)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-2-(3,5-dichlorophenyl)-<I>N</I>,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-2-(3,5-dichlorophenyl)-N,2-dimethylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,5-bis(chloranyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(2-chlorophenyl)-6-[(2S)-2-methylolpyrrolidino]-3-pyridyl]-2-(3,5-dichlorophenyl)-N,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28Cl3N3O2/c1-27(2,17-11-18(28)13-19(29)12-17)26(35)32(3)24-15-31-25(33-10-6-7-20(33)16-34)14-22(24)21-8-4-5-9-23(21)30/h4-5,8-9,11-15,20,34H,6-7,10,16H2,1-3H3/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UVLSIWNUNZBHEJ-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
531.124710

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28Cl3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
532.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC(=CC(=C1)Cl)Cl)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4CCCC4CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC(=CC(=C1)Cl)Cl)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4CCC[C@H]4CO

> <PUBCHEM_CACTVS_TPSA>
56.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.124710

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14  15  8
15  17  8
17  18  8
18  19  8
21  26  8
21  27  8
24  28  8
24  29  8
26  31  8
27  30  8
28  33  8
29  34  8
30  32  8
31  32  8
33  35  8
34  35  8
7  14  8
7  19  8
9  13  6

$$$$