Inotuzumab ozogamicin
                    3D
 Schrodinger Suite 2023-1.
205212  0  0  1  0            999 V2000
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 68 69  1  0  0  0
 68 70  1  0  0  0
 68151  1  0  0  0
 69 71  1  0  0  0
 69153  1  0  0  0
 70 72  1  0  0  0
 70154  1  0  0  0
 71 78  1  0  0  0
 71155  1  0  0  0
 72156  1  0  0  0
 73 83  3  0  0  0
 74 82  1  0  0  0
 75 77  2  0  0  0
 75 79  1  0  0  0
 76158  1  0  0  0
 76159  1  0  0  0
 77 85  1  0  0  0
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 78160  1  0  0  0
 78161  1  0  0  0
 78162  1  0  0  0
 79 84  2  0  0  0
 81 84  1  0  0  0
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 86166  1  0  0  0
 87167  1  0  0  0
 87168  1  0  0  0
 87169  1  0  0  0
 88170  1  0  0  0
 88171  1  0  0  0
 88172  1  0  0  0
 89 92  1  0  0  0
 89 94  1  0  0  0
 89 95  1  0  0  0
 90173  1  0  0  0
 90174  1  0  0  0
 90175  1  0  0  0
 91176  1  0  0  0
 91177  1  0  0  0
 91178  1  0  0  0
 92 96  1  0  0  0
 92179  1  0  0  0
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 98101  1  0  0  0
 99191  1  0  0  0
 99192  1  0  0  0
 99193  1  0  0  0
100102  1  0  0  0
100194  1  0  0  0
101103  2  0  0  0
101195  1  0  0  0
102104  2  0  0  0
102196  1  0  0  0
103104  1  0  0  0
103197  1  0  0  0
105106  1  0  0  0
105198  1  0  0  0
105199  1  0  0  0
106107  1  0  0  0
106200  1  0  0  0
106201  1  0  0  0
107108  1  0  0  0
107202  1  0  0  0
107203  1  0  0  0
M  END
> <s_m_entry_id>
39

> <s_m_entry_name>
ozogamicin.1

> <PUBCHEM_COMPOUND_CID>
9942071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
3380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
30

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
33

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vgBgAgAAAAAAAAAAAAAAAAAAAAA0aJEiAAAAAACBQAAAHgQ8CAAADHz32AeyDoPyBgjoE6VyWAgSCAAkIBA6iIG+iNkfN7aktTqneWKn/hW/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-6-[[(2S,5Z,9R,13E)-13-[2-[[3-[(2E)-2-[1-[4-(4-amino-4-oxo-butoxy)phenyl]ethylidene]hydrazino]-1,1-dimethyl-3-oxo-propyl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-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] 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]-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[(2E)-2-[1-[4-(4-amino-4-oxobutoxy)phenyl]ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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-6-[[(2<I>S</I>,5<I>Z</I>,9<I>R</I>,13<I>E</I>)-13-[2-[[4-[(2<I>E</I>)-2-[1-[4-(4-amino-4-oxobutoxy)phenyl]ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[(2E)-2-[1-[4-(4-amino-4-oxobutoxy)phenyl]ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-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)-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[(2E)-2-[1-[4-(4-azanyl-4-oxidanylidene-butoxy)phenyl]ethylidene]hydrazinyl]-2-methyl-4-oxidanylidene-butan-2-yl]disulfanyl]ethylidene]-12-(methoxycarbonylamino)-9-oxidanyl-11-oxidanylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[(2S,4S,5S)-5-[ethanoyl(ethyl)amino]-4-methoxy-oxan-2-yl]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,13E)-13-[2-[[3-[(N'E)-N'-[1-[4-(4-amino-4-keto-butoxy)phenyl]ethylidene]hydrazino]-3-keto-1,1-dimethyl-propyl]disulfanyl]ethylidene]-12-(carbomethoxyamino)-9-hydroxy-11-keto-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/C73H97IN6O25S3/c1-15-80(41(7)81)45-35-98-52(32-49(45)92-10)103-65-60(87)57(79-105-53-31-46(82)67(40(6)99-53)107-68(89)54-36(2)56(74)63(66(95-13)62(54)93-11)104-69-61(88)64(94-12)59(86)39(5)101-69)38(4)100-70(65)102-48-21-18-16-17-19-28-73(91)33-47(83)58(76-71(90)96-14)55(48)44(73)27-30-106-108-72(8,9)34-51(85)78-77-37(3)42-23-25-43(26-24-42)97-29-20-22-50(75)84/h16-17,23-27,38-40,45-46,48-49,52-53,57,59-61,64-65,67,69-70,79,82,86-88,91H,15,20,22,29-35H2,1-14H3,(H2,75,84)(H,76,90)(H,78,85)/b17-16-,44-27+,77-37+/t38-,39+,40-,45+,46+,48+,49+,52+,53+,57-,59+,60+,61-,64-,65-,67-,69+,70+,73+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HNMATTJJEPZZMM-BPKVFSPJSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
1680.47102

> <PUBCHEM_MOLECULAR_FORMULA>
C73H97IN6O25S3

> <PUBCHEM_MOLECULAR_WEIGHT>
1681.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(C1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSC(C)(C)CC(=O)NN=C(C)C5=CC=C(C=C5)OCCCC(=O)N)NC(=O)OC)O)C)NOC6CC(C(C(O6)C)SC(=O)C7=C(C(=C(C(=C7OC)OC)OC8C(C(C(C(O8)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(=C3/C4=C\CSSC(C)(C)CC(=O)N/N=C(\C)/C5=CC=C(C=C5)OCCCC(=O)N)NC(=O)OC)O)C)NO[C@H]6C[C@@H]([C@@H]([C@H](O6)C)SC(=O)C7=C(C(=C(C(=C7OC)OC)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)OC)O)I)C)O)O)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
486

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1680.47102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
108

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
36

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
47  10  6
100  102  8
101  103  8
102  104  8
103  104  8
43  11  6
49  13  5
60  15  5
72  18  5
68  19  6
50  2  5
69  20  5
70  21  6
38  30  6
42  31  5
39  46  5
36  5  6
41  5  5
52  57  6
71  78  6
75  77  8
75  79  8
77  85  8
79  84  8
40  8  5
51  8  5
81  84  8
81  85  8
37  9  5
98  100  8
98  101  8

> <s_m_Source_Path>
D:\Project\ADC\linker_payload

> <s_m_Source_File>
ozogamicin.sdf

> <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>
152.117068

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ozogamicin-1

> <s_m_job_name>
ligprep_11

$$$$
