SHR-A1811
                    3D
 Structure written by MMmdl.
138146  0  0  1  0            999 V2000
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M  END
> <s_m_entry_id>
31

> <s_m_entry_name>
Trastuzumab_deruxtecan.1

> <PUBCHEM_COMPOUND_CID>
118305111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//QAAAAAAAAAAAAAAAAAAAWIAAAA8YMECAAAAAFjx9AAAHwAQCAAADGzhng4yyPPIFgCoAyXyXAKCgCAhAiAImKH4ZNkLZHbA8bWfcAhm9iDb+YcYiMCOiAACQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
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>
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>
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>
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>
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>
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>
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>
WXNSCLIZKHLNSG-MCZRLCSDSA-N

> <PUBCHEM_EXACT_MASS>
1033.39816104

> <PUBCHEM_MOLECULAR_FORMULA>
C52H56FN9O13

> <PUBCHEM_MOLECULAR_WEIGHT>
1034.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
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>
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>
301

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1033.39816104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
75

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
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
33  37  8
34  41  8
35  37  8
35  38  8
36  42  8
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>
D:\Project\ADC\ADC

> <s_m_Source_File>
Trastuzumab_deruxtecan.sdf

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
53.415092

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
deruxtecan-1

> <s_m_job_name>
ligprep_8

> <chiral flag>
1

> <version>
0

> <PUBCHEM_XLOGP3_AA>
-0.4

$$$$
