Mipasetamab uzoptirine
                    3D
 Schrodinger Suite 2023-1.
177185  0  0  1  0            999 V2000
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M  END
> <s_m_entry_id>
128

> <s_m_entry_name>
Mipasetamab uzoptirine.1

> <PUBCHEM_COMPOUND_CID>
139326368

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2920

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
32

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gBAAAAAAAAAAAAAGAAAAQIAAAAwYMAABYgQAECBUAAAHgAQSAAADSzhmAYyzoPABgDoEjV3XDqCCAAlIgAIiIH+7MkPdjrE9b+fearm1hna6ce6/LvOKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy-oxomethyl]sulfamoylamino]ethoxy]ethoxy]-1-oxoethyl]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-[[2-[2-[2-[[(1<I>S</I>,8<I>R</I>)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxy]acetyl]amino]-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-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxy]ethanoylamino]-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-[[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxy]acetyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C66H83N9O18S/c1-39(2)59(71-58(76)38-89-26-25-88-24-21-68-94(84,85)72-65(82)92-37-50-46-15-11-8-9-12-16-47(46)50)61(78)69-42(5)60(77)70-44-19-17-43(18-20-44)36-93-66(83)75-52-32-57(55(87-7)30-49(52)63(80)74-35-41(4)28-53(74)64(75)81)91-23-14-10-13-22-90-56-31-51-48(29-54(56)86-6)62(79)73-34-40(3)27-45(73)33-67-51/h17-20,29-35,39,42,45-47,50,53,59,64,68,81H,10-16,21-28,36-38H2,1-7H3,(H,69,78)(H,70,77)(H,71,76)(H,72,82)/t42-,45-,46-,47+,50?,53-,59-,64-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GYWJLJHLCOVBNB-KTOQVBSHSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
1321.55767801

> <PUBCHEM_MOLECULAR_FORMULA>
C66H83N9O18S

> <PUBCHEM_MOLECULAR_WEIGHT>
1322.5

> <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)COCCOCCNS(=O)(=O)NC(=O)OCC8C9C8CCC#CCC9)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)COCCOCCNS(=O)(=O)NC(=O)OCC8[C@H]9[C@@H]8CCC#CCC9)OC

> <PUBCHEM_CACTVS_TPSA>
338

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1321.55767801

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
94

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
63  24  5
91  27  6
29  95  6
30  96  6
44  118  6
50  51  8
50  54  8
51  56  8
54  57  8
56  58  8
57  58  8
64  139  5
66  76  8
66  77  8
76  84  8
77  85  8
79  81  8
79  88  8
46  8  6
81  89  8
84  87  8
85  87  8
86  89  8
86  90  8
88  90  8

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_22

> <s_m_Source_File>
ligprep_22-out.maegz

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
0.999601159137504

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
113.963742

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Mipasetamab uzoptirine-3

> <s_m_job_name>
ligprep_22

> <s_m_source_file>
ligprep_22.maegz

> <i_m_source_file_index>
1

> <i_f3d_flags>
0

$$$$
