ARX-788
     RDKit          2D

 65 66  0  0  1  0  0  0  0  0999 V2000
    6.8578    0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -3.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    2.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    6.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374   -4.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -5.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    0.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5972   -3.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619   -6.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083  -10.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    1.8962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    1.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -1.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    4.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861    4.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2693  -12.1044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    4.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4987   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -2.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    3.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -3.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -3.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    6.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4433    5.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3127   -3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615    5.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824    7.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353   -4.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9923   -1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4641    7.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396    8.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470    3.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8678    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4901   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1697   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8536    0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3514    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935   -0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582   -4.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0009   -5.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4046   -8.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8656   -9.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  1 36  1  0
  2 27  1  0
  2 41  1  0
  3 26  2  0
  4 31  2  0
  5 34  2  0
  6 46  2  0
  7 48  1  0
  8 48  2  0
  9 56  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 18  1  0
 12 65  1  0
 13 19  1  0
 13 23  1  0
 13 26  1  0
 14 25  1  0
 14 34  1  0
 14 37  1  0
 15 31  1  0
 15 40  1  0
 16 35  1  0
 16 46  1  0
 17 44  1  0
 17 52  1  0
 17 53  1  0
 19 20  1  0
 19 21  1  0
 20 22  1  0
 21 24  1  0
 22 23  1  0
 24 30  1  0
 24 31  1  0
 25 27  1  0
 25 29  1  0
 26 28  1  0
 27 28  1  0
 29 32  1  0
 29 33  1  0
 32 38  1  0
 34 35  1  0
 35 39  1  0
 39 42  1  0
 39 43  1  0
 40 45  1  0
 40 48  1  0
 44 46  1  0
 44 47  1  0
 45 49  1  0
 47 50  1  0
 47 51  1  0
 49 54  2  0
 49 55  1  0
 52 56  1  0
 54 57  1  0
 55 58  2  0
 57 59  2  0
 58 59  1  0
 60 61  1  0
 62 63  1  0
 64 65  1  0
M  END
>  <s_m_entry_id>  (1) 
58

>  <s_m_entry_name>  (1) 
ARX-788.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
89283237

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
1400

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
33

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB/vAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAUCAAADTzhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGIAIgLYDaAkTGXYAAmtgCaiAec2OKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>  (1) 
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-methylamino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-methylamino]-3-methoxy-5-methyl-1-oxoheptyl]-2-pyrrolidinyl]-3-methoxy-2-methyl-1-oxopropyl]amino]-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>  (1) 
(2<I>S</I>)-2-[[(2<I>R</I>,3<I>R</I>)-3-[(2<I>S</I>)-1-[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-4-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>  (1) 
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>  (1) 
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[2-[2-(2-azanyloxyethoxy)ethoxy]ethoxy]ethyl-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>  (1) 
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-methyl-amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propionic acid

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C47H82N6O12/c1-12-33(6)42(52(9)46(57)40(31(2)3)50-45(56)41(32(4)5)51(8)21-22-62-23-24-63-25-26-64-27-28-65-48)38(60-10)30-39(54)53-20-16-19-37(53)43(61-11)34(7)44(55)49-36(47(58)59)29-35-17-14-13-15-18-35/h13-15,17-18,31-34,36-38,40-43H,12,16,19-30,48H2,1-11H3,(H,49,55)(H,50,56)(H,58,59)/t33-,34+,36-,37-,38+,40-,41-,42-,43+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
OJYZGXVPCDZLCK-KVEFUIBJSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
1.2

>  <PUBCHEM_EXACT_MASS>  (1) 
922.59907207

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C47H82N6O12

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
923.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)CCOCCOCCOCCON

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)CCOCCOCCOCCON

>  <PUBCHEM_CACTVS_TPSA>  (1) 
221

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
922.59907207

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
65

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
9

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>  (1) 
0

>  <PUBCHEM_COMPONENT_COUNT>  (1) 
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
-1

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
21  1  6
25  14  6
40  15  6
35  16  5
44  17  6
19  66  5
27  2  6
24  30  6
29  33  5
49  54  8
49  55  8
54  57  8
55  58  8
57  59  8
58  59  8

>  <s_m_Source_Path>  (1) 
D:\Schrodinger_2023-1\projects\ligprep_20

>  <s_m_Source_File>  (1) 
ligprep_20-out.maegz

>  <i_m_Source_File_Index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
58.015148

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
ARX-788-1

>  <s_m_job_name>  (1) 
ligprep_20

>  <s_m_source_file>  (1) 
ligprep_20.maegz

>  <i_m_source_file_index>  (1) 
7

>  <i_f3d_flags>  (1) 
0

$$$$
