N-acetyl-gamma-calicheamicin
                    3D
 Schrodinger Suite 2023-1.
163169  0  0  1  0            999 V2000
  -12.2223    4.3600    0.4568 I   0  0  0  0  0  0
   -6.4172    2.5467   -0.2630 S   0  0  0  0  0  0
    7.7913   -1.4801   -1.8530 S   0  0  0  0  0  0
    9.3198   -0.1308   -1.9566 S   0  0  0  0  0  0
    8.5454    1.7093   -2.3645 S   0  0  0  0  0  0
    3.8255    2.4719   -0.3625 O   0  0  0  0  0  0
    3.1361   -0.7621    1.1725 O   0  0  0  0  0  0
    5.6920    3.8262   -0.4306 O   0  0  0  0  0  0
    5.0831    0.4263    1.1439 O   0  0  0  0  0  0
    1.4997    1.5218   -1.8341 O   0  0  0  0  0  0
   -0.8285    0.6708    0.6400 O   0  0  0  0  0  0
    3.7855    4.3384   -4.1587 O   0  0  0  0  0  0
   -2.5765    1.2739   -0.7272 O   0  0  0  0  0  0
   -5.0479    0.6281    1.7832 O   0  0  0  0  0  0
    1.8935    5.8452   -1.1749 O   0  0  0  0  0  0
  -13.0218    7.6328   -0.1587 O   0  0  0  0  0  0
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  -15.7479    7.6703   -2.6733 O   0  0  0  0  0  0
  -12.3434   10.1770   -1.5045 O   0  0  0  0  0  0
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    3.7641    6.6077   -2.2359 N   0  0  0  0  0  0
    7.4069    3.1522    2.8130 N   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
51

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

> <PUBCHEM_COMPOUND_CID>
134819845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
27

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PgBwAgAAAAAAAAAAAAAAAAAAAAA0SJEiAAAAAACBAAAAHgQ0CAAADHz32AeCDoPQBgjIEqVSWAgCCAAkIBAoiIGMiMkfNzaktDqneWKn9hW/uQf67LzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
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>
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>
<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>
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>
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>
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>
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>
WPDOZYZAJKUVRZ-NRYSMURASA-N

> <PUBCHEM_EXACT_MASS>
1409.2848

> <PUBCHEM_MOLECULAR_FORMULA>
C57H76IN3O22S4

> <PUBCHEM_MOLECULAR_WEIGHT>
1410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
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>
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>
418

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1409.2848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
87

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  5
42  11  6
37  12  6
44  14  5
55  17  5
65  18  5
60  19  6
45  2  5
61  20  5
62  21  6
33  28  6
38  29  5
34  41  5
46  51  6
53  66  1
31  6  6
36  6  5
64  70  6
68  74  8
68  75  8
73  76  8
73  77  8
74  77  8
75  76  8
35  9  5
47  9  5

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_11

> <s_m_Source_File>
ligprep_11-out.maegz

> <i_m_Source_File_Index>
1

> <s_m_source_file>
ligprep_11.maegz

> <i_m_source_file_index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
98.100617

> <b_lp_Chiralities_Consistent>
1

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

> <s_m_job_name>
ligprep_11

> <PUBCHEM_XLOGP3_AA>
2

$$$$
