M-DGN549
                    3D
 Structure written by MMmdl.
148157  0  0  1  0            999 V2000
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M  END
> <s_m_entry_id>
59

> <s_m_entry_name>
sunirine.1

> <PUBCHEM_COMPOUND_CID>
163184692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//ABAAAAAAAAAAAAAAAAAAWLEAAAwYMGDBYsAAFixVAAAHgQQCAAADCzl2AayxoPABIKIAiVSUHDKCAAlIgAIiIGO7MgNZjrE9buWOarm1jnK6ce6/PvOIEADQgACQABAgAaEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxo-hexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-1-pyrrolyl)ethylamino]-1,6-dioxohexyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(12<I>S</I>,12<I>a</I><I>S</I>)-9-[[3-[[(12<I>a</I><I>S</I>)-8-methoxy-6-oxo-11,12,12<I>a</I>,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12<I>a</I>,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxidanylidene-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethylamino]-6-oxidanylidene-hexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxidanylidene-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12S,12aS)-9-[3-[[(12aS)-6-keto-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-keto-6-(2-maleimidoethylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]benzyl]oxy-6-keto-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C60H63N9O15S/c1-33(63-53(71)16-10-9-15-52(70)61-19-20-67-54(72)17-18-55(67)73)56(74)64-34(2)57(75)65-39-22-35(31-83-50-28-43-41(26-48(50)81-3)59(76)68-40(30-62-43)24-37-11-5-7-13-45(37)68)21-36(23-39)32-84-51-29-44-42(27-49(51)82-4)60(77)69-46-14-8-6-12-38(46)25-47(69)58(66-44)85(78,79)80/h5-8,11-14,17-18,21-23,26-29,33-34,40,47,58,62,66H,9-10,15-16,19-20,24-25,30-32H2,1-4H3,(H,61,70)(H,63,71)(H,64,74)(H,65,75)(H,78,79,80)/t33-,34-,40-,47-,58-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ULMLCLUWGHVNGG-ZVGXFVMESA-N

> <PUBCHEM_EXACT_MASS>
1181.41643351

> <PUBCHEM_MOLECULAR_FORMULA>
C60H63N9O15S

> <PUBCHEM_MOLECULAR_WEIGHT>
1182.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC(C)C(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)NC(C4CC5=CC=CC=C5N4C3=O)S(=O)(=O)O)OC)COC6=C(C=C7C(=C6)NCC8CC9=CC=CC=C9N8C7=O)OC)NC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N[C@@H](C)C(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N[C@H]([C@@H]4CC5=CC=CC=C5N4C3=O)S(=O)(=O)O)OC)COC6=C(C=C7C(=C6)NC[C@@H]8CC9=CC=CC=C9N8C7=O)OC)NC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
318

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1181.41643351

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
85

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
27  1  6
69  22  6
71  23  5
26  86  6
29  30  8
29  34  8
30  35  8
32  33  8
32  40  8
33  41  8
34  38  8
35  39  8
36  93  5
38  39  8
40  45  8
41  46  8
43  44  8
43  50  8
44  51  8
45  46  8
48  49  8
48  54  8
49  55  8
50  52  8
51  53  8
52  53  8
54  57  8
55  56  8
56  57  8
60  63  8
60  64  8
62  63  8
62  66  8
64  65  8
65  66  8

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

> <s_m_Source_File>
sunirine.sdf

> <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>
98.465834

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Pivekimab sunirine-1

> <s_m_job_name>
ligprep_2

> <i_f3d_flags>
0

> <chiral flag>
1

> <version>
0

> <PUBCHEM_XLOGP3_AA>
3.4

$$$$
