ADCT-701
     RDKit          2D

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M  END
>  <i_m_stars>  (1) 
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180

>  <s_m_entry_name>  (1) 
Structure180

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>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

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>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
20

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
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>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
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>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB//gBAAAAAAAAAAAAAGAAAAQIAAAAwYMAABYgQAECBUAAAHgAQSAAADSzhmAYyzoPABgDoEjV3XDqCCAAlIgAIiIH+7MkPdjrE9b+fearm1hna6ce6/LvOKEABAgACQABQgAIEAASAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
[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>  (1) 
(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>  (1) 
[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>  (1) 
[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>  (1) 
[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>  (1) 
(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>  (1) 
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>  (1) 
GYWJLJHLCOVBNB-KTOQVBSHSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
5.4

>  <PUBCHEM_EXACT_MASS>  (1) 
1321.55767801

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C66H83N9O18S

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
1322.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
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>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
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>  (1) 
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>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

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>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
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>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
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>  <s_m_Source_Path>  (1) 
D:\Project\ADC\ADC

>  <s_m_Source_File>  (1) 
Mipasetamab_uzoptirine.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
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>  <i_f3d_flags>  (1) 
0

>  <r_lp_tautomer_probability>  (1) 
0.999601159137504

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
113.963742

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
Mipasetamab uzoptirine-3

>  <s_m_job_name>  (1) 
ligprep_22

$$$$
