MEDI-4276
     RDKit          2D

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M  END
>  <i_m_stars>  (1) 
0

>  <s_m_entry_id>  (1) 
50

>  <s_m_entry_name>  (1) 
AS269.1

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

>  <s_m_Source_Path>  (1) 
D:\Project\ADC\linker_payload

>  <s_m_Source_File>  (1) 
AS269.sdf

>  <i_m_Source_File_Index>  (1) 
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_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

>  <i_lp_mmshare_version>  (1) 
61128

>  <i_f3d_flags>  (1) 
0

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
73.868296

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
AS269-1

>  <s_m_job_name>  (1) 
ligprep_1

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
923.2

$$$$
