hucMet27Gv1.3Hinge-L-DM21
     RDKit          2D

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M  END
>  <i_m_stars>  (1) 
0

>  <s_m_entry_id>  (1) 
64

>  <s_m_entry_name>  (1) 
Structure64

>  <PUBCHEM_COMPOUND_CID>  (1) 
162642769

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
84

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
11

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
2

>  <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

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

>  <s_m_Source_Path>  (1) 
D:\Downloads\ADC_temp

>  <s_m_Source_File>  (1) 
DM21.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
2470

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
17

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
26

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB//gBEAAAAAAAAAAAAEgAAAQAAAAA8QAAAAAAAAAABAAAAHgYQCAAADX7l2CayzoPABgiIAiXSWACCCABhJlAIiIGOb8kPZjfls7vfcChn9jnb6Yf6/P/OBAABQgAACBAIAAKEAAAQIAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[6-[[[(2S)-2-[[(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methylsulfanyl]hexanoyl-methyl-amino]propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>  (1) 
(2S)-2-[[6-[[[(2S)-2-[[(2R)-2-[[(2S)-2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]methylthio]-1-oxohexyl]-methylamino]propanoic acid [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>  (1) 
[(1<I>S</I>,2<I>R</I>,3<I>S</I>,5<I>S</I>,6<I>S</I>,16<I>E</I>,18<I>E</I>,20<I>R</I>,21<I>S</I>)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1<SUP>10,14</SUP>.0<SUP>3,5</SUP>]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2<I>S</I>)-2-[6-[[[(2<I>S</I>)-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methylsulfanyl]hexanoyl-methylamino]propanoate

>  <PUBCHEM_IUPAC_NAME>  (1) 
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[6-[[[(2S)-2-[[(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methylsulfanyl]hexanoyl-methylamino]propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>  (1) 
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[6-[[[(2S)-2-[[(2R)-2-[[(2S)-2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methylsulfanyl]hexanoyl-methyl-amino]propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>  (1) 
(2S)-2-[6-[[[(2S)-2-[[(2R)-2-[[(2S)-2-(6-maleimidohexanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]methylthio]hexanoyl-methyl-amino]propionic acid [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-8,23-diketo-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] ester

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C58H83ClN8O16S/c1-33-19-18-20-43(80-11)58(78)31-42(81-56(77)64-58)34(2)51-57(7,83-51)44(30-49(72)66(9)40-28-39(27-33)29-41(79-10)50(40)59)82-55(76)38(6)65(8)46(69)22-15-13-17-26-84-32-60-52(73)35(3)62-54(75)37(5)63-53(74)36(4)61-45(68)21-14-12-16-25-67-47(70)23-24-48(67)71/h18-20,23-24,28-29,34-38,42-44,51,78H,12-17,21-22,25-27,30-32H2,1-11H3,(H,60,73)(H,61,68)(H,62,75)(H,63,74)(H,64,77)/b20-18+,33-19+/t34-,35+,36+,37-,38+,42+,43-,44+,51+,57+,58+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
SJIJPSFCGJDQNG-JKHFOZOJSA-N

>  <PUBCHEM_EXACT_MASS>  (1) 
1214.5336275

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C58H83ClN8O16S

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
1215.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCCCCSCNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)CCCCCN5C(=O)C=CC5=O)C)C)OC)(NC(=O)O2)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCCCCSCNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCCCN5C(=O)C=CC5=O)C)\C)OC)(NC(=O)O2)O

>  <PUBCHEM_CACTVS_TPSA>  (1) 
336

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
1214.5336275

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
41  21  5
67  23  5
71  24  5
76  26  5
27  32  5
28  85  6
29  33  6
31  88  6
30  4  6
43  48  8
43  49  8
48  53  8
49  56  8
53  58  8
56  58  8
36  6  6
37  7  6

>  <PUBCHEM_XLOGP3>  (1) 
2.6

$$$$
