Adalimumab fosimdesonide
                    3D
 Schrodinger Suite 2023-1.
131137  0  0  1  0            999 V2000
    3.4031   -4.0556    3.3179 S   0  0  0  0  0  0
   -8.1880   -4.6619   -7.3555 P   0  0  0  0  0  0
   -9.5867    0.3074   -5.8823 O   0  0  0  0  0  0
   -9.1439    2.0879   -7.0771 O   0  0  0  0  0  0
  -13.9447   -1.5678   -3.8626 O   0  0  0  0  0  0
   -9.8138   -1.0682   -9.0936 O   0  0  0  0  0  0
   -8.8339   -3.3000   -7.9697 O   0  0  0  0  0  0
  -16.7991    3.0822   -0.6099 O   0  0  0  0  0  0
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    0.8875    1.7401    2.9606 O   0  0  0  0  0  0
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    1.0636   -0.4478    2.4148 N   0  0  0  0  0  0
    1.8018   -1.1312    4.9886 N   0  0  0  0  0  0
    1.0010   -5.1739    1.4091 N   0  0  1  0  0  0
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M  END
> <s_m_entry_id>
159

> <s_m_entry_name>
fosimdesonide.1

> <PUBCHEM_COMPOUND_CID>
164887516

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAJAAAAAAAAAAAAAAAAAAaIAAAAwYMGCAAASAGDBQAAAHgQQCCAAD3z12AeyyILABxiIQqXSWIKCAAAhAhAIiIHIbMgZdjbgsb22cAhl9gHu6Yf8//7PyAAAAAAAAADQAAYAADAAAYAADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-5-[4-[[4-[(1S,6R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-[[2-[[2-[(2R)-2-(methylamino)-3-oxo-butyl]sulfanylacetyl]amino]acetyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-5-[4-[[4-[(1S,6R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(1-oxo-2-phosphonooxyethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-[[2-[[2-[[(2R)-2-(methylamino)-3-oxobutyl]thio]-1-oxoethyl]amino]-1-oxoethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-5-[4-[[4-[(1<I>S</I>,6<I>R</I>,9<I>S</I>,11<I>S</I>,13<I>R</I>)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-[[2-[[2-[(2<I>R</I>)-2-(methylamino)-3-oxobutyl]sulfanylacetyl]amino]acetyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(4S)-5-[4-[[4-[(1S,6R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-4-[[2-[[2-[(2R)-2-(methylamino)-3-oxobutyl]sulfanylacetyl]amino]acetyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-5-[[4-[[4-[(1S,6R,9S,11S,13R)-9,13-dimethyl-11-oxidanyl-16-oxidanylidene-8-(2-phosphonooxyethanoyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]amino]-4-[2-[2-[(2R)-2-(methylamino)-3-oxidanylidene-butyl]sulfanylethanoylamino]ethanoylamino]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-5-[4-[4-[(1S,6R,9S,11S,13R)-11-hydroxy-16-keto-9,13-dimethyl-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-6-yl]benzyl]anilino]-5-keto-4-[[2-[[2-[[(2R)-3-keto-2-(methylamino)butyl]thio]acetyl]amino]acetyl]amino]valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H61N4O15PS/c1-27(54)37(50-4)25-70-26-42(59)51-23-41(58)53-36(15-16-43(60)61)45(62)52-32-12-7-29(8-13-32)19-28-5-9-30(10-6-28)46-67-40-21-35-34-14-11-31-20-33(55)17-18-47(31,2)44(34)38(56)22-48(35,3)49(40,68-46)39(57)24-66-69(63,64)65/h5-10,12-13,17-18,20,34-38,40,44,46,50,56H,11,14-16,19,21-26H2,1-4H3,(H,51,59)(H,52,62)(H,53,58)(H,60,61)(H2,63,64,65)/t34-,35?,36-,37-,38-,40?,44?,46+,47-,48-,49?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XGLVPRMPAKKDIJ-MKMABCRESA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
1008.35917542

> <PUBCHEM_MOLECULAR_FORMULA>
C49H61N4O15PS

> <PUBCHEM_MOLECULAR_WEIGHT>
1009.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C(CSCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)C3OC4CC5C6CCC7=CC(=O)C=CC7(C6C(CC5(C4(O3)C(=O)COP(=O)(O)O)C)O)C)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H](CSCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)[C@@H]3OC4CC5[C@@H]6CCC7=CC(=O)C=C[C@@]7(C6[C@H](C[C@@]5(C4(O3)C(=O)COP(=O)(O)O)C)O)C)NC

> <PUBCHEM_CACTVS_TPSA>
319

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1008.35917542

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
70

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
58  19  5
67  21  5
22  33  5
23  27  3
24  72  5
25  36  3
26  30  3
28  27  3
31  38  5
37  42  6
42  45  8
42  46  8
45  47  8
46  48  8
47  49  8
48  49  8
51  52  8
51  53  8
52  54  8
53  55  8
54  56  8
55  56  8

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_1

> <s_m_Source_File>
ligprep_1-out.maegz

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
0.99989997500375

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
49.465588

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
fosimdesonide-1

> <s_m_job_name>
ligprep_1

> <s_m_source_file>
ligprep_1.maegz

> <i_m_source_file_index>
1

> <i_f3d_flags>
0

$$$$
