M-DGN549
     RDKit          2D

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M  END
>  <s_m_entry_id>  (1) 
59

>  <s_m_entry_name>  (1) 
sunirine.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
163184692

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
2590

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
17

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
22

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB//ABAAAAAAAAAAAAAAAAAAWLEAAAwYMGDBYsAAFixVAAAHgQQCAAADCzl2AayxoPABIKIAiVSUHDKCAAlIgAIiIGO7MgNZjrE9buWOarm1jnK6ce6/PvOIEADQgACQABAgAaEAASAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
(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>  (1) 
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>  (1) 
ULMLCLUWGHVNGG-ZVGXFVMESA-N

>  <PUBCHEM_EXACT_MASS>  (1) 
1181.41643351

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C60H63N9O15S

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
1182.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
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>  (1) 
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>  (1) 
318

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
1181.41643351

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
85

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
0

>  <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) 
27  1  6
69  22  6
71  23  5
26  86  6
29  30  8
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65  66  8

>  <s_m_Source_Path>  (1) 
D:\Project\ADC\linker_payload

>  <s_m_Source_File>  (1) 
sunirine.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
98.465834

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
Pivekimab sunirine-1

>  <s_m_job_name>  (1) 
ligprep_2

>  <i_f3d_flags>  (1) 
0

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

>  <PUBCHEM_XLOGP3_AA>  (1) 
3.4

$$$$
