11214354
  -OEChem-05092411562D

 70 73  0     1  0  0  0  0  0999 V2000
   10.6603    2.0283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2375   -1.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2295   -3.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9717    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648   -1.9662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7429   -2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -1.3081    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5738   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860   -1.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513   -2.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093   -2.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4651   -0.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0754   -0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2638   -0.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931   -2.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4468   -2.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6019   -1.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7688   -4.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -0.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    2.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    2.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    2.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    2.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    4.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    4.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 45  1  0  0  0  0
  3 12  1  0  0  0  0
  3 47  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 48  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  2  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 31  2  0  0  0  0
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 28 31  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
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 34 36  1  0  0  0  0
 34 68  1  0  0  0  0
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 35 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11214354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgIACAAADj7hmiY/8JMIEgCoAjd3dACCgCkxFyAJ2CE4dpiKcHLBn5GUYAhuhgLYyCfYmMKPgAACAAABAAAAAAQAAAIAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(2-chlorophenyl)-6-[2-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-yl]pyridin-3-yl]-2-(3,5-dimethylphenyl)-N,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(2-chlorophenyl)-6-(4-hydroxy-2-methylol-pyrrolidino)-3-pyridyl]-2-(3,5-dimethylphenyl)-N,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H34ClN3O3/c1-18-10-19(2)12-20(11-18)29(3,4)28(36)32(5)26-15-31-27(33-16-22(35)13-21(33)17-34)14-24(26)23-8-6-7-9-25(23)30/h6-12,14-15,21-22,34-35H,13,16-17H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
OZTVGBAMACWEEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
507.2288696

> <PUBCHEM_MOLECULAR_FORMULA>
C29H34ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
508.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1)C(C)(C)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4CC(CC4CO)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1)C(C)(C)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4CC(CC4CO)O)C

> <PUBCHEM_CACTVS_TPSA>
76.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
507.2288696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  14  8
14  16  8
16  17  8
17  18  8
10  2  3
20  25  8
20  26  8
23  29  8
23  30  8
25  27  8
26  28  8
27  31  8
28  31  8
29  34  8
30  35  8
34  36  8
35  36  8
6  13  8
6  18  8
8  12  3

$$$$