Vadastuximab talirine
                    3D
 Structure written by MMmdl.
144152  0  0  1  0            999 V2000
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M  END
> <i_m_stars>
0

> <s_m_entry_id>
13

> <s_m_entry_name>
talirine.1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

> <s_m_Source_File>
talirine.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
38  17  5
62  18  6
21  81  6
23  84  6
31  41  8
31  42  8
34  37  8
34  43  8
35  45  8
35  46  8
36  39  8
36  47  8
37  44  8
39  48  8
41  50  8
42  51  8
43  54  8
44  52  8
45  65  8
46  66  8
47  59  8
48  58  8
49  50  8
49  51  8
52  54  8
58  59  8
65  69  8
66  69  8

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
0.999202477349042

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
130.995941

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Serclutamab talirine-1

> <s_m_job_name>
ligprep_3

> <chiral flag>
1

> <version>
0

> <PUBCHEM_COMPOUND_CID>
89396500

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AAAAAAAAAAAAAAAAAAAAQIEAAAwYMGABAgAAACBVAAAHgAQAAAADSzhmAYyxoPABACoAjV3VACCCAAlIgAIiIG+7MgNZjrE9buWOarn1jnK6ce63LPOKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-1-[[(1S)-2-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxo-1-pyrrolyl)hexanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[4-[(6<I>a</I><I>S</I>)-3-[3-[[(6<I>a</I><I>S</I>)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6<I>a</I>,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6<I>a</I>,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-1-[[(2S)-1-[[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxidanylidene-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxidanylidene-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-[[(1S)-2-[4-[(6aS)-3-[3-[[(6aS)-11-keto-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-keto-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2-keto-1-methyl-ethyl]carbamoyl]-2-methyl-propyl]-6-maleimido-hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C60H64N8O12/c1-35(2)56(65-53(69)11-8-7-9-22-66-54(70)20-21-55(66)71)58(73)63-36(3)57(72)64-41-16-12-37(13-17-41)39-25-42-31-61-47-29-51(49(77-5)27-45(47)59(74)67(42)33-39)79-23-10-24-80-52-30-48-46(28-50(52)78-6)60(75)68-34-40(26-43(68)32-62-48)38-14-18-44(76-4)19-15-38/h12-21,27-36,42-43,56H,7-11,22-26H2,1-6H3,(H,63,73)(H,64,72)(H,65,69)/t36-,42-,43-,56-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TWQIMWSQDICMSE-DGCIIGOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
1088.46436951

> <PUBCHEM_MOLECULAR_FORMULA>
C60H64N8O12

> <PUBCHEM_MOLECULAR_WEIGHT>
1089.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC1=CC=C(C=C1)C2=CN3C(C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=CC7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)CCCCCN9C(=O)C=CC9=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN9C(=O)C=CC9=O

> <PUBCHEM_CACTVS_TPSA>
236

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1088.46436951

> <PUBCHEM_HEAVY_ATOM_COUNT>
80

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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

> <chiral flag>
1

$$$$
