N-acetyl-gamma-calicheamicin
     RDKit          2D

 87 93  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <s_m_entry_id>  (1) 
51

>  <s_m_entry_name>  (1) 
N-acetyl-gamma-calicheamicin.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
134819845

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
2640

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
27

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
24

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB/PgBwAgAAAAAAAAAAAAAAAAAAAAA0SJEiAAAAAACBAAAAHgQ0CAAADHz32AeCDoPQBgjIEqVSWAgCCAAkIBAoiIGMiMkfNzaktDqneWKn9hW/uQf67LzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate

>  <PUBCHEM_IUPAC_CAS_NAME>  (1) 
4-[[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioic acid S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxy-2-oxanyl]oxy]-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-3-oxanyl]amino]oxy-4-hydroxy-2-methyl-3-oxanyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>  (1) 
<I>S</I>-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,6<I>S</I>)-6-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2<I>S</I>,5<I>Z</I>,9<I>R</I>)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

>  <PUBCHEM_IUPAC_NAME>  (1) 
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>  (1) 
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethanoyl(ethyl)amino]-4-methoxy-oxan-2-yl]oxy-6-[[(2S,5Z,9R)-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-9-oxidanyl-11-oxidanylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-4-oxidanyl-oxan-3-yl]amino]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 5-iodanyl-2,3-dimethoxy-4-[(2S,3R,4R,5S,6S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-benzenecarbothioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>  (1) 
4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-thiobenzoic acid S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxy-tetrahydropyran-2-yl]oxy-6-[[(2S,5Z,9R)-12-(carbomethoxyamino)-9-hydroxy-11-keto-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] ester

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C57H76IN3O22S4/c1-13-61(30(6)62)32-25-76-37(23-36(32)71-7)81-50-45(66)42(27(3)78-55(50)80-35-18-16-14-15-17-20-57(70)24-34(64)43(59-56(69)75-11)40(35)31(57)19-21-85-87-84-12)60-83-38-22-33(63)52(29(5)77-38)86-53(68)39-26(2)41(58)48(51(74-10)47(39)72-8)82-54-46(67)49(73-9)44(65)28(4)79-54/h14-15,19,27-29,32-33,35-38,42,44-46,49-50,52,54-55,60,63,65-67,70H,13,21-25H2,1-12H3,(H,59,69)/b15-14-,31-19?/t27-,28+,29-,32+,33+,35+,36+,37+,38+,42-,44+,45+,46-,49-,50-,52-,54+,55+,57+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
WPDOZYZAJKUVRZ-NRYSMURASA-N

>  <PUBCHEM_EXACT_MASS>  (1) 
1409.2848

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C57H76IN3O22S4

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
1410.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
CCN(C1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O)O)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
CCN([C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C#C/C=C\C#C[C@@]4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NO[C@H]5C[C@@H]([C@@H]([C@H](O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)OC)O)I)C)O)O)C(=O)C

>  <PUBCHEM_CACTVS_TPSA>  (1) 
418

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
1409.2848

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
87

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
19

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>  (1) 
0

>  <PUBCHEM_COMPONENT_COUNT>  (1) 
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
-1

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
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>  <s_m_Source_Path>  (1) 
D:\Schrodinger_2023-1\projects\ligprep_11

>  <s_m_Source_File>  (1) 
ligprep_11-out.maegz

>  <i_m_Source_File_Index>  (1) 
1

>  <s_m_source_file>  (1) 
ligprep_11.maegz

>  <i_m_source_file_index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <i_f3d_flags>  (1) 
0

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
98.100617

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
N-acetyl-gamma-calicheamicin-1

>  <s_m_job_name>  (1) 
ligprep_11

>  <PUBCHEM_XLOGP3_AA>  (1) 
2

$$$$
