5T4-FC-mc-Lys-MMETA
                    3D
 Schrodinger Suite 2023-1.
162165  0  0  1  0            999 V2000
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M  END
> <s_m_entry_id>
190

> <s_m_entry_name>
AZ1508.1

> <PUBCHEM_COMPOUND_CID>
118431298

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
33

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//ABAAAAAAAAAAAAAAAAAAWIAAAA8QAAAAAAAAAABwAAAHgQQCAAADTzl3gayyZPIFgisAyXyXASC8KBnCjgIiJW4ZMgKYDLgkbGXYAhmliD4yYe8yOCOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetoxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methyl-pentanoyl]-ethyl-amino]-4-methyl-pentyl]thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[[(2R,4R)-1,4-dimethyl-2-piperidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]-ethylamino]-4-methylpentyl]-4-thiazolyl]-oxomethyl]amino]-5-[4-[[(2S)-6-amino-2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]amino]-1-oxohexyl]amino]phenyl]-2-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>R</I>)-4-[[2-[(1<I>R</I>,3<I>R</I>)-1-acetyloxy-3-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>R</I>,4<I>R</I>)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2<I>S</I>)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidin-2-yl]carbonylamino]-3-methyl-pentanoyl]-ethyl-amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-[4-[[(2S)-6-azanyl-2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]hexanoyl]amino]phenyl]-2-methyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetoxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpipecoloyl]amino]-3-methyl-pentanoyl]-ethyl-amino]-4-methyl-pentyl]thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-(6-maleimidohexanoylamino)hexanoyl]amino]phenyl]-2-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C56H85N9O11S/c1-10-36(6)50(62-53(72)45-29-35(5)25-28-63(45)9)55(73)64(11-2)44(34(3)4)32-46(76-38(8)66)54-61-43(33-77-54)52(71)59-41(30-37(7)56(74)75)31-39-19-21-40(22-20-39)58-51(70)42(17-14-15-26-57)60-47(67)18-13-12-16-27-65-48(68)23-24-49(65)69/h19-24,33-37,41-42,44-46,50H,10-18,25-32,57H2,1-9H3,(H,58,70)(H,59,71)(H,60,67)(H,62,72)(H,74,75)/t35-,36+,37+,41-,42+,44-,45-,46-,50+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DONIIAXVJUFSOY-FJTITLMZSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
1091.60892573

> <PUBCHEM_MOLECULAR_FORMULA>
C56H85N9O11S

> <PUBCHEM_MOLECULAR_WEIGHT>
1092.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)N(CC)C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=C(C=C2)NC(=O)C(CCCCN)NC(=O)CCCCCN3C(=O)C=CC3=O)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C4CC(CCN4C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](C(=O)N(CC)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)NC(=O)[C@H](CCCCN)NC(=O)CCCCCN3C(=O)C=CC3=O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]4C[C@@H](CCN4C)C

> <PUBCHEM_CACTVS_TPSA>
308

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1091.60892573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
77

> <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  44  8
1  47  8
27  14  5
30  15  6
16  44  8
16  46  8
48  17  5
59  19  6
22  29  6
23  28  5
31  38  5
39  4  6
46  47  8
53  55  6
54  57  8
54  58  8
57  61  8
58  62  8
60  61  8
60  62  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>
73.776171

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
5T4-FC-mc-Lys-MMETA-1

> <s_m_job_name>
ligprep_3

> <s_m_source_file>
ligprep_3.maegz

> <i_m_source_file_index>
1

> <i_f3d_flags>
0

$$$$
