Erbitux-MHT-71
     RDKit          2D

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M  END
>  <s_m_entry_id>  (1) 
85

>  <s_m_entry_name>  (1) 
MMAF.1

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

>  <s_m_Source_File>  (1) 
MMAF.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

>  <PUBCHEM_COMPOUND_CID>  (1) 
10395173

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
1160

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
21

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB/vAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGIAIgKYDaAkTGVYAAmtgCYiAec2OKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>  (1) 
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-1-oxobutyl]amino]-1-oxobutyl]amino]-1-oxoheptyl]-2-pyrrolidinyl]-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-methoxy-3-[(2<I>S</I>)-1-[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-3-methoxy-5-methyl-4-[methyl-[(2<I>S</I>)-3-methyl-2-[[(2<I>S</I>)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>  (1) 
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

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

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

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C39H65N5O8/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)/t25-,26+,28-,29-,30+,32-,33-,34-,35+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
MFRNYXJJRJQHNW-DEMKXPNLSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
2.1

>  <PUBCHEM_EXACT_MASS>  (1) 
731.48331405

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C39H65N5O8

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
732

>  <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)NC

>  <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)NC

>  <PUBCHEM_CACTVS_TPSA>  (1) 
167

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
731.48331405

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
52

>  <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) 
16  1  6
20  10  6
35  11  6
30  12  5
41  13  6
14  53  5
19  25  6
21  2  6
24  28  5
44  47  8
44  48  8
47  50  8
48  51  8
50  52  8
51  52  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) 
52.807048

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
MMAF-1

>  <s_m_job_name>  (1) 
ligprep_20

$$$$
