441243
  -OEChem-04262406462D

 99103  0     1  0  0  0  0  0999 V2000
    8.9962    2.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6270    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1301    4.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.6270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5321    1.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3981    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9962   -0.3730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9962    4.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    3.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.8730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5942    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    3.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    0.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    3.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    3.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    0.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    0.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    3.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    3.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    0.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    0.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    3.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    2.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    1.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    4.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    5.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    5.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331    5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862    6.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    5.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592    3.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8062    3.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331    4.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -3.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -2.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -4.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.5276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
 23  2  1  6  0  0  0
  2 72  1  0  0  0  0
  3 31  2  0  0  0  0
  4 39  2  0  0  0  0
  5 40  2  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 69  1  0  0  0  0
 24  8  1  6  0  0  0
  8 31  1  0  0  0  0
  8 73  1  0  0  0  0
 32  9  1  6  0  0  0
  9 40  1  0  0  0  0
  9 90  1  0  0  0  0
 10 39  1  0  0  0  0
 10 92  1  0  0  0  0
 10 93  1  0  0  0  0
 11 41  2  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 50  1  6  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 51  1  6  0  0  0
 14 18  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 19  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 20  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 22  1  1  0  0  0
 18 60  1  0  0  0  0
 19 20  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 23  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 23 24  1  0  0  0  0
 23 67  1  0  0  0  0
 24 26  1  0  0  0  0
 24 68  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 32 83  1  0  0  0  0
 33 36  1  0  0  0  0
 33 84  1  0  0  0  0
 34 37  2  0  0  0  0
 34 85  1  0  0  0  0
 35 39  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 38  2  0  0  0  0
 36 88  1  0  0  0  0
 37 38  1  0  0  0  0
 37 89  1  0  0  0  0
 38 91  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  2  0  0  0  0
 42 94  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 45  1  0  0  0  0
 44 95  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 96  1  0  0  0  0
 47 49  1  0  0  0  0
 47 97  1  0  0  0  0
 48 49  2  0  0  0  0
 48 98  1  0  0  0  0
 49 99  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAQCAAADbzhngYywPPIEgCoAyVyVACCgCAnAiAImKG4ZNgKcPrA1bGUYQhklgDYyYedyKCOgAAAAAACAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(2<I>S</I>,3<I>R</I>)-4-[(3<I>S</I>,4<I>a</I><I>S</I>,8<I>a</I><I>S</I>)-3-(<I>tert</I>-butylcarbamoyl)-3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydro-1<I>H</I>-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinaldoylamino)succinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QWAXKHKRTORLEM-UGJKXSETSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
670.38426872

> <PUBCHEM_MOLECULAR_FORMULA>
C38H50N6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
670.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
670.38426872

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  41  8
11  43  8
12  50  6
13  51  6
18  22  5
23  2  6
30  33  8
30  34  8
33  36  8
34  37  8
36  38  8
37  38  8
41  42  8
42  44  8
43  45  8
43  46  8
44  45  8
45  47  8
46  48  8
47  49  8
48  49  8
24  8  6
32  9  6

$$$$