Mc-Val-Cit-PABC-PEG3
                    3D
 Schrodinger Suite 2023-1.
113114  0  0  1  0            999 V2000
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M  END
> <i_m_stars>
0

> <s_m_entry_id>
125

> <s_m_entry_name>
Structure113

> <PUBCHEM_COMPOUND_CID>
118283862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2960

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
54

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gBAAAAAAAAAAAAAAAAAAWIAAAA8YIAAAAAAAAAB0AAAHgQYCAAADTzl3gazz5PqFgisAyVyXASC8KBnKjoaqJW+bMmLZjLisbufcAhm1jP6+Yec2eOOKAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propyl-amino]-1-propoxy-pentyl]thiazole-4-carbonyl]amino]pentanoyl]amino]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]-oxomethyl]amino]-1-oxopentyl]-propylamino]-1-propoxypentyl]-4-thiazolyl]-oxomethyl]amino]-1-oxopentyl]amino]carbamic acid 2-[2-[2-[2-[[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopentyl]amino]phenyl]methoxy-oxomethyl]amino]ethoxy]ethoxy]ethoxy]ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[2-[2-[[4-[[(2<I>S</I>)-5-(carbamoylamino)-2-[[(2<I>S</I>)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl <I>N</I>-[[(2<I>S</I>,4<I>R</I>)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1<I>R</I>,3<I>R</I>)-4-methyl-3-[[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[[(2<I>R</I>)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamate

> <PUBCHEM_IUPAC_NAME>
2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[2-[2-[[4-[[(2S)-5-(aminocarbonylamino)-2-[[(2S)-2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]-3-methyl-butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]-propyl-amino]-1-propoxy-pentyl]-1,3-thiazol-4-yl]carbonylamino]pentanoyl]amino]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpipecoloyl]amino]pentanoyl]-propyl-amino]-1-propoxy-pentyl]thiazole-4-carbonyl]amino]pentanoyl]amino]carbamic acid 2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-(6-maleimidohexanoylamino)-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]benzyl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C79H122N14O19S/c1-11-35-92(76(103)69(53(8)13-3)88-73(101)62-21-16-18-36-91(62)10)63(51(4)5)48-64(110-38-12-2)75-86-61(50-113-75)72(100)84-58(47-55-25-29-59(94)30-26-55)46-54(9)70(98)89-90-79(106)111-45-44-109-43-42-108-41-40-107-39-34-82-78(105)112-49-56-23-27-57(28-24-56)83-71(99)60(20-19-33-81-77(80)104)85-74(102)68(52(6)7)87-65(95)22-15-14-17-37-93-66(96)31-32-67(93)97/h23-32,50-54,58,60,62-64,68-69,94H,11-22,33-49H2,1-10H3,(H,82,105)(H,83,99)(H,84,100)(H,85,102)(H,87,95)(H,88,101)(H,89,98)(H,90,106)(H3,80,81,104)/t53-,54-,58+,60-,62+,63+,64+,68-,69-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GJSOQVVIEZWQBH-FOJMMPRNSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
1602.87313889

> <PUBCHEM_MOLECULAR_FORMULA>
C79H122N14O19S

> <PUBCHEM_MOLECULAR_WEIGHT>
1604

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=C(C=C2)O)CC(C)C(=O)NNC(=O)OCCOCCOCCOCCNC(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O)OCCC)C(C)C)C(=O)C(C(C)CC)NC(=O)C5CCCCN5C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)NNC(=O)OCCOCCOCCOCCNC(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O)OCCC)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]5CCCCN5C

> <PUBCHEM_CACTVS_TPSA>
466

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1602.87313889

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
113

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  55  8
1  61  8
100  103  8
101  104  8
103  105  8
104  105  8
48  2  5
35  21  5
36  23  6
24  55  8
24  60  8
64  25  6
76  28  5
78  29  6
38  47  6
40  52  5
60  61  8
67  69  5
68  71  8
68  72  8
71  73  8
72  74  8
73  75  8
74  75  8
94  100  8
94  101  8

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_3

> <s_m_Source_File>
ligprep_3-out.maegz

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
21.586037

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Mc-Val-Cit-PABC-PEG3-1

> <s_m_job_name>
ligprep_3

> <s_m_source_file>
ligprep_3.maegz

> <i_m_source_file_index>
7

> <i_f3d_flags>
0

$$$$
