MEDI-2228
                    3D
 Schrodinger Suite 2023-1.
208215  0  0  1  0            999 V2000
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M  END
> <s_m_entry_id>
104

> <s_m_entry_name>
tesirine_Mal-PEG8-Val-Ala-PABC-SG3199.1

> <PUBCHEM_COMPOUND_CID>
73672523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2970

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
49

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAQIEAAAwYMAABYgAAACBUAAAHgAQCAAADSzhmAYyzoPABgCoAjV3XACCCAAlIgAIiIG+7MgPdj7E9bufearm9jna6ce6/DvOKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid [4-[[(2S)-2-[[(2S)-2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-(2,5-dioxo-1-pyrrolyl)-1-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]phenyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6<I>S</I>,6<I>a</I><I>S</I>)-3-[5-[[(6<I>a</I><I>S</I>)-2-methoxy-8-methyl-11-oxo-6<I>a</I>,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6<I>a</I>,7-dihydro-6<I>H</I>-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxidanylidene-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6-oxidanyl-11-oxidanylidene-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,6aS)-3-[5-[[(6aS)-11-keto-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-keto-2-methoxy-8-methyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-maleimidopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]amino]propanoyl]amino]benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C75H101N9O23/c1-49(2)69(80-66(86)18-23-97-25-27-99-29-31-101-33-35-103-37-38-104-36-34-102-32-30-100-28-26-98-24-19-76-65(85)17-20-81-67(87)15-16-68(81)88)71(90)78-52(5)70(89)79-54-13-11-53(12-14-54)48-107-75(94)84-59-44-64(62(96-7)42-57(59)73(92)83-47-51(4)40-60(83)74(84)93)106-22-10-8-9-21-105-63-43-58-56(41-61(63)95-6)72(91)82-46-50(3)39-55(82)45-77-58/h11-16,41-47,49,52,55,60,69,74,93H,8-10,17-40,48H2,1-7H3,(H,76,85)(H,78,90)(H,79,89)(H,80,86)/t52-,55-,60-,69-,74-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HKGATZAPXCCEJR-OWRSNIELSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
1495.7010305

> <PUBCHEM_MOLECULAR_FORMULA>
C75H101N9O23

> <PUBCHEM_MOLECULAR_WEIGHT>
1496.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN2C(C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N(C(C6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)C=CC8=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N([C@H]([C@@H]6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)C=CC8=O)OC

> <PUBCHEM_CACTVS_TPSA>
367

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1495.7010305

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
107

> <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>
35  1  6
74  29  6
75  30  5
33  108  6
39  40  8
39  42  8
40  44  8
42  45  8
44  46  8
45  46  8
50  56  8
50  57  8
54  132  5
56  63  8
57  64  8
63  66  8
64  66  8
65  67  8
65  71  8
67  70  8
69  70  8
69  72  8
71  72  8

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

> <s_m_Source_File>
tesirine_Mal-PEG8-Val-Ala-PABC-SG3199.sdf

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
0.999601159137504

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
108.130425

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
tesirine-1

> <s_m_job_name>
ligprep_9

$$$$
