Aprutumab ixadotin
                    3D
 Schrodinger Suite 2023-1.
172175  0  0  1  0            999 V2000
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M  END
> <s_m_entry_id>
116

> <s_m_entry_name>
Aprutumab ixadotin.1

> <PUBCHEM_COMPOUND_CID>
71471223

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1880

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
33

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AAAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgB8AAAHgAUCAAADTzhngY+yPPZlgCoAzX3XACCgCAxAiAo2aG4ZJgKYPbAkbGVYAhmtgDYyAe82cKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-6-[6-[[(1S)-1-[[(1S)-1-[[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(1H-indol-3-ylmethyl)-2-(oxazinan-2-yl)-2-oxo-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-methyl-amino]hexanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-6-[[6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(2-oxazinanyl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxohexyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-6-[6-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-1-[(2<I>S</I>)-2-[(1<I>R</I>,2<I>R</I>)-3-[[(2<I>S</I>)-3-(1<I>H</I>-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-6-[6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-6-[6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(1,2-oxazinan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-1-methoxy-2-methyl-3-oxidanylidene-propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxidanylidene-heptan-4-yl]-methyl-amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-methyl-amino]hexanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-6-[6-[[(1S)-1-[[(1S)-1-[[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(1H-indol-3-ylmethyl)-2-keto-2-(oxazinan-2-yl)ethyl]amino]-3-keto-1-methoxy-2-methyl-propyl]pyrrolidino]-4-keto-2-methoxy-1-[(1S)-1-methylpropyl]butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-methyl-amino]hexanoylamino]hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C57H95N9O11/c1-12-38(6)51(64(9)56(72)49(36(2)3)62-54(70)50(37(4)5)63(8)29-19-13-14-27-47(67)59-28-18-17-24-42(58)57(73)74)46(75-10)34-48(68)65-30-22-26-45(65)52(76-11)39(7)53(69)61-44(55(71)66-31-20-21-32-77-66)33-40-35-60-43-25-16-15-23-41(40)43/h15-16,23,25,35-39,42,44-46,49-52,60H,12-14,17-22,24,26-34,58H2,1-11H3,(H,59,67)(H,61,69)(H,62,70)(H,73,74)/t38-,39+,42-,44-,45-,46+,49-,50-,51-,52+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RCSZIBSPHRZNRQ-BTZXMIIFSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
1081.71510488

> <PUBCHEM_MOLECULAR_FORMULA>
C57H95N9O11

> <PUBCHEM_MOLECULAR_WEIGHT>
1082.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N4CCCCO4)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)CCCCCC(=O)NCCCCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
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=CNC3=CC=CC=C32)C(=O)N4CCCCO4)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)CCCCCC(=O)NCCCC[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
258

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1081.71510488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
77

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
23  1  5
28  13  5
40  14  6
38  15  6
46  16  5
18  55  8
18  61  8
29  2  5
76  20  6
21  78  6
26  32  5
31  35  6
50  54  8
50  55  8
54  61  8
54  65  8
61  66  8
65  68  8
66  69  8
68  69  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>
66.399405

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Aprutumab ixadotin-1

> <s_m_job_name>
ligprep_3

> <s_m_source_file>
ligprep_3.maegz

> <i_m_source_file_index>
1

> <i_f3d_flags>
0

$$$$
