DS-6157
     RDKit          2D

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M  END
>  <s_m_entry_id>  (1) 
186

>  <s_m_entry_name>  (1) 
deruxtecan.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
118305111

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
2360

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
15

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
22

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB//QAAAAAAAAAAAAAAAAAAAWIAAAA8YMECAAAAAFjx9AAAHwAQCAAADGzhng4yyPPIFgCoAyXyXAKCgCAhAiAImKH4ZNkLZHbA8bWfcAhm9iDb+YcYiMCOiAACQAASAAAQAASAACQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
N-[2-[[2-[[(1S)-1-benzyl-2-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxo-ethoxy]methylamino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

>  <PUBCHEM_IUPAC_CAS_NAME>  (1) 
6-(2,5-dioxo-1-pyrrolyl)-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>  (1) 
6-(2,5-dioxopyrrol-1-yl)-<I>N</I>-[2-[[2-[[(2<I>S</I>)-1-[[2-[[2-[[(10<I>S</I>,23<I>S</I>)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0<SUP>2,14</SUP>.0<SUP>4,13</SUP>.0<SUP>6,11</SUP>.0<SUP>20,24</SUP>]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

>  <PUBCHEM_IUPAC_NAME>  (1) 
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>  (1) 
6-[2,5-bis(oxidanylidene)pyrrol-1-yl]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoranyl-19-methyl-10-oxidanyl-5,9-bis(oxidanylidene)-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxidanylidene-ethoxy]methylamino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]hexanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>  (1) 
N-[2-[[2-[[(1S)-1-benzyl-2-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-5,9-diketo-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-keto-ethoxy]methylamino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]-6-maleimido-hexanamide

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C52H56FN9O13/c1-3-52(73)33-19-38-48-31(24-62(38)50(71)32(33)25-75-51(52)72)47-35(14-13-30-28(2)34(53)20-36(60-48)46(30)47)58-43(67)26-74-27-57-41(65)22-56-49(70)37(18-29-10-6-4-7-11-29)59-42(66)23-55-40(64)21-54-39(63)12-8-5-9-17-61-44(68)15-16-45(61)69/h4,6-7,10-11,15-16,19-20,35,37,73H,3,5,8-9,12-14,17-18,21-27H2,1-2H3,(H,54,63)(H,55,64)(H,56,70)(H,57,65)(H,58,67)(H,59,66)/t35-,37-,52-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
WXNSCLIZKHLNSG-MCZRLCSDSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
-0.4

>  <PUBCHEM_EXACT_MASS>  (1) 
1033.39816104

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C52H56FN9O13

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
1034.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)C(CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O

>  <PUBCHEM_CACTVS_TPSA>  (1) 
301

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
1033.39816104

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
75

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
0

>  <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

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
15  33  8
15  39  8
25  16  6
17  32  8
17  34  8
57  21  5
24  26  8
24  27  8
26  32  8
27  31  8
27  34  8
40  3  5
31  36  8
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38  39  8
41  42  8
62  70  8
62  71  8
70  73  8
71  74  8
73  75  8
74  75  8

>  <s_m_Source_Path>  (1) 
D:\Project\ADC\linker_payload

>  <s_m_Source_File>  (1) 
deruxtecan.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <i_f3d_flags>  (1) 
0

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
53.415092

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
deruxtecan-1

>  <s_m_job_name>  (1) 
ligprep_8

$$$$
