hucMet27Gv1.3Hinge-L-DM21
                    3D
 Structure written by MMmdl.
167171  0  0  1  0            999 V2000
   11.0784   12.1297    0.2687 Cl  0  0  0  0  0  0
   11.7304   -0.4004    0.4745 S   0  0  0  0  0  0
   10.1811    5.8758   -5.0263 O   0  0  0  0  0  0
    8.3217    6.7012   -3.4354 O   0  0  0  0  0  0
    8.4965    7.3806   -9.2912 O   0  0  0  0  0  0
    7.7854   11.1183   -8.7880 O   0  0  0  0  0  0
   10.2034   11.5354  -10.3170 O   0  0  0  0  0  0
   10.1540   10.2865   -4.4842 O   0  0  0  0  0  0
    7.9156    7.6390  -11.4647 O   0  0  0  0  0  0
   10.2326    6.4889   -2.2220 O   0  0  0  0  0  0
   10.3458    2.5022   -0.1108 O   0  0  0  0  0  0
   12.0027   14.9065   -0.1087 O   0  0  0  0  0  0
   12.8016   -3.2796    0.9696 O   0  0  0  0  0  0
   14.8925   -2.0371    5.1409 O   0  0  0  0  0  0
   13.6561   -5.7485   10.8755 O   0  0  0  0  0  0
   14.2088   -5.9954    6.0849 O   0  0  0  0  0  0
   10.6053  -13.0297   11.6086 O   0  0  0  0  0  0
    7.9086   -9.4278   12.1443 O   0  0  0  0  0  0
    8.4768    9.4911  -10.2124 N   0  0  0  0  0  0
   10.1756   11.0078   -2.3226 N   0  0  0  0  0  0
    9.2189    4.2683   -0.9313 N   0  0  0  0  0  0
   14.0992   -1.4433    1.0523 N   0  0  0  0  0  0
   13.8585   -3.4554    3.7331 N   0  0  0  0  0  0
   13.7682   -4.0094    7.0464 N   0  0  0  0  0  0
    9.2529  -11.1865   11.5721 N   0  0  0  0  0  0
   14.3223   -6.7177    8.9573 N   0  0  0  0  0  0
   10.2570    7.2574   -4.6499 C   0  0  1  0  0  0
   10.3113    6.8074   -6.0999 C   0  0  2  0  0  0
    9.1496    6.7734   -7.0732 C   0  0  2  0  0  0
    9.0090    7.7788   -3.9557 C   0  0  2  0  0  0
    9.2488    7.8414   -8.1773 C   0  0  2  0  0  0
   11.5594    7.6207   -4.0004 C   0  0  0  0  0  0
    7.8408    6.8599   -6.3454 C   0  0  0  0  0  0
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    9.1069    6.0968   -2.5080 C   0  0  0  0  0  0
    8.3768    4.9210   -1.9296 C   0  0  2  0  0  0
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    9.6371    0.8819   -2.2036 C   0  0  0  0  0  0
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    9.1371    0.1747   -0.9788 C   0  0  0  0  0  0
    9.6371   -1.2395   -0.9788 C   0  0  0  0  0  0
   12.4447   16.2057   -0.2540 C   0  0  0  0  0  0
   11.1371   -1.2395   -0.9788 C   0  0  0  0  0  0
   13.4290   -0.6665    0.0135 C   0  0  0  0  0  0
   13.7499   -2.6668    1.4510 C   0  0  0  0  0  0
   14.6492   -3.1772    2.5377 C   0  0  2  0  0  0
   15.3223   -4.4368    2.0792 C   0  0  0  0  0  0
   14.0283   -2.8816    4.9246 C   0  0  0  0  0  0
   11.2016   -9.5384   10.3003 C   0  0  0  0  0  0
   13.0466   -3.3949    5.9359 C   0  0  2  0  0  0
    9.7901   -9.6315    9.8015 C   0  0  0  0  0  0
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    9.1620    5.7865   -7.5378 H   0  0  0  0  0  0
    8.3481    8.2354   -4.6930 H   0  0  0  0  0  0
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   11.5527    8.6791   -3.7399 H   0  0  0  0  0  0
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    7.7877    6.0683   -5.5980 H   0  0  0  0  0  0
    9.2635    9.5968   -6.9009 H   0  0  0  0  0  0
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    9.9753    8.3282   -2.0939 H   0  0  0  0  0  0
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M  END
> <i_m_stars>
0

> <s_m_entry_id>
64

> <s_m_entry_name>
Structure64

> <PUBCHEM_COMPOUND_CID>
162642769

> <PUBCHEM_HEAVY_ATOM_COUNT>
84

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
DM21.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gBEAAAAAAAAAAAAEgAAAQAAAAA8QAAAAAAAAAABAAAAHgYQCAAADX7l2CayzoPABgiIAiXSWACCCABhJlAIiIGOb8kPZjfls7vfcChn9jnb6Yf6/P/OBAABQgAACBAIAAKEAAAQIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(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>
(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<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>
[(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>
[(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>
(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>
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>
SJIJPSFCGJDQNG-JKHFOZOJSA-N

> <PUBCHEM_EXACT_MASS>
1214.5336275

> <PUBCHEM_MOLECULAR_FORMULA>
C58H83ClN8O16S

> <PUBCHEM_MOLECULAR_WEIGHT>
1215.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
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>
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>
336

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1214.5336275

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
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>
2.6

$$$$
