Cofetuzumab Pelidotin
                    3D
 Schrodinger Suite 2023-1.
195199  0  0  1  0            999 V2000
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 74161  1  0  0  0
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 88186  1  0  0  0
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M  END
> <s_m_entry_id>
132

> <s_m_entry_name>
Pelidotin.1

> <PUBCHEM_COMPOUND_CID>
89582456

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
39

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//ABAAAAAAAAAAAAAAAAAAWLEAAAwYAAAAAAAAAAB0AAAHgQQAAAADbzl2ga/yZPIFAisAjV3XACC8KBxCjhIyI24bMmKZjbgsbmdMAhm9iP46Yec2eOOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-[[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-thiazol-2-yl-ethyl]amino]propyl]pyrrolidin-1-yl]-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]amino]-1,1-dimethyl-2-oxo-ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2-thiazolyl)ethyl]amino]propyl]-1-pyrrolidinyl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid [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]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[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]methyl <I>N</I>-[1-[[(2<I>S</I>)-1-[[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-3-methoxy-1-[(2<I>S</I>)-2-[(1<I>R</I>,2<I>R</I>)-1-methoxy-2-methyl-3-oxo-3-[[(1<I>S</I>)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[[(2S)-5-(aminocarbonylamino)-2-[[(2S)-2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]-3-methyl-butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxidanylidene-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-methyl-amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-keto-2-[[(1S)-1-[[(1S,2R)-4-keto-4-[(2S)-2-[(1R,2R)-3-keto-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-thiazol-2-yl-ethyl]amino]propyl]pyrrolidino]-2-methoxy-1-[(1S)-1-methylpropyl]butyl]-methyl-carbamoyl]-2-methyl-propyl]amino]-1,1-dimethyl-ethyl]carbamic acid [4-[[(2S)-2-[[(2S)-2-(6-maleimidohexanoylamino)-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C68H100N12O14S/c1-13-43(6)58(51(92-11)39-55(84)79-36-21-25-50(79)59(93-12)44(7)60(85)74-49(63-70-34-37-95-63)38-45-22-16-14-17-23-45)78(10)64(88)57(42(4)5)76-65(89)68(8,9)77-67(91)94-40-46-27-29-47(30-28-46)72-61(86)48(24-20-33-71-66(69)90)73-62(87)56(41(2)3)75-52(81)26-18-15-19-35-80-53(82)31-32-54(80)83/h14,16-17,22-23,27-32,34,37,41-44,48-51,56-59H,13,15,18-21,24-26,33,35-36,38-40H2,1-12H3,(H,72,86)(H,73,87)(H,74,85)(H,75,81)(H,76,89)(H,77,91)(H3,69,71,90)/t43-,44+,48-,49-,50-,51+,56-,57-,58-,59+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OUOWRIRIGRPGBR-WUDDPNKVSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
1340.72026708

> <PUBCHEM_MOLECULAR_FORMULA>
C68H100N12O14S

> <PUBCHEM_MOLECULAR_WEIGHT>
1341.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)OCC4=CC=C(C=C4)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN5C(=O)C=CC5=O

> <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=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)OCC4=CC=C(C=C4)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN5C(=O)C=CC5=O

> <PUBCHEM_CACTVS_TPSA>
377

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1340.72026708

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
95

> <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>
1  52  8
1  62  8
35  17  6
48  18  6
45  19  5
30  2  6
20  52  8
20  63  8
74  22  6
70  23  5
28  96  5
36  3  6
33  39  5
38  42  6
56  60  8
56  61  8
60  64  8
61  65  8
62  63  8
64  66  8
65  66  8
69  72  8
69  73  8
72  78  8
73  79  8
77  78  8
77  79  8

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_23

> <s_m_Source_File>
ligprep_23-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>
72.520293

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Cofetuzumab Pelidotin-1

> <s_m_job_name>
ligprep_23

> <s_m_source_file>
ligprep_23.maegz

> <i_m_source_file_index>
1

> <i_f3d_flags>
0

$$$$
