CL2A
                    3D
 Schrodinger Suite 2023-1.
154157  0  0  1  0            999 V2000
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M  END
> <s_m_entry_id>
37

> <s_m_entry_name>
CL2A.1

> <PUBCHEM_COMPOUND_CID>
154573757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
44

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAABwAAAHgAYCAAADSjhngY8wJPIBgCqAzV3VAKCBAQxkgAY2IH4fMgLdjLA0bWXcAhk1iHa2YeY2COOCAAAAAAAAACQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(1S)-5-amino-1-[[4-(hydroxymethyl)phenyl]carbamoyl]pentyl]amino]-2-oxo-ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]-1-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-triazolyl]methyl]-4-[(2,5-dioxo-1-pyrrolyl)methyl]-1-cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2<I>S</I>)-6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-6-azanyl-1-[[4-(hydroxymethyl)phenyl]amino]-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl]-4-[[2,5-bis(oxidanylidene)pyrrol-1-yl]methyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(1S)-5-amino-1-[(4-methylolphenyl)carbamoyl]pentyl]amino]-2-keto-ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-(maleimidomethyl)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C50H79N9O16/c51-14-2-1-3-44(50(66)54-42-10-6-40(36-60)7-11-42)55-46(62)38-75-37-45(61)52-15-17-67-19-21-69-23-25-71-27-29-73-31-32-74-30-28-72-26-24-70-22-20-68-18-16-58-35-43(56-57-58)33-53-49(65)41-8-4-39(5-9-41)34-59-47(63)12-13-48(59)64/h6-7,10-13,35,39,41,44,60H,1-5,8-9,14-34,36-38,51H2,(H,52,61)(H,53,65)(H,54,66)(H,55,62)/t39?,41?,44-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CJDCJOXHKQMGGB-DBSIFAAZSA-N

> <PUBCHEM_EXACT_MASS>
1061.56447747

> <PUBCHEM_MOLECULAR_FORMULA>
C50H79N9O16

> <PUBCHEM_MOLECULAR_WEIGHT>
1062.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)NCC3=CN(N=N3)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)NC(CCCCN)C(=O)NC4=CC=C(C=C4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)NCC3=CN(N=N3)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)N[C@@H](CCCCN)C(=O)NC4=CC=C(C=C4)CO

> <PUBCHEM_CACTVS_TPSA>
314

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1061.56447747

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
75

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
19  21  8
19  39  8
20  21  8
20  40  8
46  22  5
39  40  8
53  56  8
53  57  8
56  59  8
57  60  8
58  59  8
58  60  8

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_10

> <s_m_Source_File>
ligprep_10-out.maegz

> <i_m_Source_File_Index>
1

> <s_m_source_file>
ligprep_10.maegz

> <i_m_source_file_index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
53.236102

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
CL2A-1

> <s_m_job_name>
ligprep_10

> <PUBCHEM_XLOGP3_AA>
-3

$$$$
