SHR-A1811
     RDKit          2D

 78 86  0  0  1  0  0  0  0  0999 V2000
   15.2763    4.3180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3578   -6.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361   -7.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3367    6.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    2.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -3.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4452   -1.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2868   -0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5410    4.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627   -3.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6540    1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8789   -0.6850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538    3.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222    0.7254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    1.1113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5077    2.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -1.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5681    0.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0369   -1.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4480    2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4109    3.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280    1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9050    3.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8308    5.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6769    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2879    5.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3250    4.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0651    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549   -0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922   -3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821    5.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8616   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162   -3.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095   -1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989   -4.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3992    2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8192    3.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468   -4.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7013   -4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2021    6.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295   -6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167    4.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9969   -4.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596    4.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5565    1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0135    1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5194    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0506    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0623    1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0252    0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0759    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6524    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5717    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9280    2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427   -2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5310   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -5.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0740   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -6.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -7.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -7.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    5.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    5.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    6.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0
  2 43  1  0
  2 46  1  0
  3 40  1  0
  4 39  2  0
  5 46  2  0
  6 47  2  0
  7 49  1  0
  7 50  1  0
  8 51  2  0
  9 59  2  0
 10 61  2  0
 11 63  2  0
 12 64  2  0
 13 67  2  0
 14 72  2  0
 15 29  1  0
 15 33  1  0
 15 39  1  0
 16 25  1  0
 16 47  1  0
 17 32  2  0
 17 34  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 59  1  0
 20 56  1  0
 20 63  1  0
 20 64  1  0
 21 57  1  0
 21 67  1  0
 22 61  1  0
 22 68  1  0
 23 69  1  0
 23 72  1  0
 24 25  1  0
 24 26  2  0
 24 27  1  0
 25 28  1  0
 26 29  1  0
 26 32  1  0
 27 31  1  0
 27 34  2  0
 28 30  1  0
 30 31  1  0
 31 36  2  0
 32 33  1  0
 33 37  2  0
 34 41  1  0
 35 37  1  0
 35 38  2  0
 35 40  1  0
 36 42  1  0
 36 45  1  0
 38 39  1  0
 38 43  1  0
 40 44  1  0
 40 46  1  0
 41 42  2  0
 44 48  1  0
 47 49  1  0
 49 76  1  0
 51 52  1  0
 53 54  1  0
 53 55  1  0
 54 56  1  0
 55 58  1  0
 57 59  1  0
 57 60  1  0
 58 61  1  0
 60 62  1  0
 62 70  2  0
 62 71  1  0
 63 65  1  0
 64 66  1  0
 65 66  2  0
 67 69  1  0
 68 72  1  0
 70 73  1  0
 71 74  2  0
 73 75  2  0
 74 75  1  0
 76 78  1  0
 76 77  1  0
 77 78  1  0
M  END
>  <s_m_entry_id>  (1) 
31

>  <s_m_entry_name>  (1) 
Trastuzumab_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_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
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>  (1) 
D:\Project\ADC\ADC

>  <s_m_Source_File>  (1) 
Trastuzumab_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

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

>  <PUBCHEM_XLOGP3_AA>  (1) 
-0.4

$$$$
