ZW191
                    3D
 Structure written by MMmdl.
131137  0  0  1  0            999 V2000
    9.3626   12.5099   -0.1536 F   0  0  0  0  0  0
    5.1994    4.3804    7.5482 O   0  0  0  0  0  0
    7.9504    3.2951    4.5492 O   0  0  0  0  0  0
    4.2009    6.1501    8.5857 O   0  0  0  0  0  0
   10.9606    3.5128    0.1924 O   0  0  0  0  0  0
   12.3217    4.5263   -6.7820 O   0  0  0  0  0  0
    9.2911    2.8669   -8.0844 O   0  0  0  0  0  0
    2.5272   -0.6653  -12.4496 O   0  0  0  0  0  0
   -5.8412   -3.2179  -11.7106 O   0  0  0  0  0  0
   -3.5719   -5.7288  -14.7236 O   0  0  0  0  0  0
    5.4384    4.8845  -10.1826 O   0  0  0  0  0  0
    3.8677    0.8473   -9.9410 O   0  0  0  0  0  0
    7.9412    5.4152    3.7751 N   0  0  0  0  0  0
   10.6769    5.6649   -0.4536 N   0  0  0  0  0  0
    7.9738    8.7610    2.4521 N   0  0  0  0  0  0
   10.2991    4.8032   -5.8360 N   0  0  0  0  0  0
    9.0781    5.1068   -8.0844 N   0  0  0  0  0  0
   -4.4561   -4.4601  -13.0395 N   0  0  0  0  0  0
    6.5956    3.1808   -9.2765 N   0  0  0  0  0  0
    1.2891    0.4059  -10.9062 N   0  0  0  0  0  0
    4.0609    2.5556  -11.3925 N   0  0  0  0  0  0
   10.0699    7.1807    1.3283 C   0  0  0  0  0  0
   11.1639    6.3333    0.7496 C   0  0  0  0  0  0
    9.1692    6.6704    2.2729 C   0  0  0  0  0  0
    9.8896    8.5316    0.9541 C   0  0  0  0  0  0
    9.0916    5.2874    2.8717 C   0  0  0  0  0  0
   10.7561    9.1191    0.0086 C   0  0  0  0  0  0
    8.1704    7.4779    2.7891 C   0  0  0  0  0  0
    7.3885    6.7038    3.7363 C   0  0  0  0  0  0
    8.8269    9.2888    1.5409 C   0  0  0  0  0  0
    5.7513    6.0367    5.3464 C   0  0  0  0  0  0
   10.5757   10.4642   -0.3639 C   0  0  0  0  0  0
    6.3274    7.0488    4.4797 C   0  0  0  0  0  0
    6.2902    4.7951    5.3838 C   0  0  0  0  0  0
    7.4504    4.4200    4.5549 C   0  0  0  0  0  0
    4.5375    6.3306    6.2102 C   0  0  2  0  0  0
    8.6724   10.6307    1.1477 C   0  0  0  0  0  0
    9.5346   11.2170    0.2060 C   0  0  0  0  0  0
    5.7102    3.7793    6.3528 C   0  0  0  0  0  0
    4.4317    7.6898    6.4239 O   0  0  0  0  0  0
   11.4865   11.1073   -1.3674 C   0  0  0  0  0  0
    4.6354    5.6190    7.5681 C   0  0  0  0  0  0
   10.6146    4.3495   -0.6342 C   0  0  0  0  0  0
   10.1136    4.0609   -1.8635 O   0  0  0  0  0  0
   10.6193    4.2953   -4.5051 C   0  0  0  0  0  0
   11.1497    4.8829   -6.8597 C   0  0  0  0  0  0
   10.4967    5.4518   -8.0844 C   0  0  0  0  0  0
   -1.2239   -3.1350  -11.7095 C   0  0  0  0  0  0
   -2.4464   -3.1998  -12.5763 C   0  0  0  0  0  0
   -0.4042   -1.9377  -12.0899 C   0  0  0  0  0  0
   -3.2661   -4.3970  -12.1959 C   0  0  0  0  0  0
    7.0823    3.8690   -8.0844 C   0  0  2  0  0  0
    0.8183   -1.8730  -11.2231 C   0  0  0  0  0  0
    8.5823    3.8690   -8.0844 C   0  0  0  0  0  0
    6.5823    3.1619   -6.8597 C   0  0  0  0  0  0
    1.6380   -0.6757  -11.6035 C   0  0  0  0  0  0
    5.0823    3.1619   -6.8597 C   0  0  0  0  0  0
   -5.6095   -3.8761  -12.7241 C   0  0  0  0  0  0
   -4.4968   -5.1073  -14.2016 C   0  0  0  0  0  0
   -6.4946   -4.1791  -13.8015 C   0  0  0  0  0  0
   -5.8236   -4.9216  -14.6924 C   0  0  0  0  0  0
    5.8258    3.7204  -10.2220 C   0  0  0  0  0  0
    1.8916    1.7294  -11.0365 C   0  0  0  0  0  0
    5.5071    2.7379  -11.3098 C   0  0  0  0  0  0
    4.3873    1.9583   -6.8597 C   0  0  0  0  0  0
    4.3873    4.3656   -6.8597 C   0  0  0  0  0  0
    3.3554    1.6458  -10.7199 C   0  0  0  0  0  0
    2.9975    1.9583   -6.8597 C   0  0  0  0  0  0
    2.9975    4.3656   -6.8597 C   0  0  0  0  0  0
    2.3026    3.1619   -6.8597 C   0  0  0  0  0  0
   10.3805    2.9369   -4.4614 O   0  0  0  0  0  0
    9.4451    2.5389   -3.5281 C   0  0  0  0  0  0
   10.0085    2.7149   -2.1491 C   0  0  0  0  0  0
    3.2895    5.8856    5.5070 C   0  0  0  0  0  0
    2.0970    6.1898    6.3645 C   0  0  0  0  0  0
   10.3954    6.3623   -1.1255 H   0  0  0  0  0  0
    9.3292    5.0844   -5.8560 H   0  0  0  0  0  0
    8.5329    5.9570   -8.0844 H   0  0  0  0  0  0
    6.9362    2.2300   -9.2693 H   0  0  0  0  0  0
    0.5654    0.4418  -10.2026 H   0  0  0  0  0  0
    3.6810    3.2299  -12.0414 H   0  0  0  0  0  0
   12.0160    6.9637    0.4954 H   0  0  0  0  0  0
   11.4704    5.5860    1.4816 H   0  0  0  0  0  0
    8.9106    4.5310    2.1067 H   0  0  0  0  0  0
    9.9998    5.0400    3.4230 H   0  0  0  0  0  0
   11.5583    8.5465   -0.4331 H   0  0  0  0  0  0
    5.9259    8.0518    4.4256 H   0  0  0  0  0  0
    7.8779   11.2180    1.5783 H   0  0  0  0  0  0
    4.9155    3.2237    5.8544 H   0  0  0  0  0  0
    6.4759    3.0576    6.6391 H   0  0  0  0  0  0
    5.2119    8.1062    6.8906 H   0  0  0  0  0  0
   11.1850   12.1436   -1.5199 H   0  0  0  0  0  0
   12.5118   11.0776   -0.9988 H   0  0  0  0  0  0
   11.4244   10.5679   -2.3125 H   0  0  0  0  0  0
    9.9965    4.7977   -3.7650 H   0  0  0  0  0  0
   11.6698    4.4868   -4.2863 H   0  0  0  0  0  0
   10.6069    6.5362   -8.0844 H   0  0  0  0  0  0
   10.9712    5.0384   -8.9744 H   0  0  0  0  0  0
   -0.6318   -4.0396  -11.8482 H   0  0  0  0  0  0
   -1.5233   -3.0533  -10.6646 H   0  0  0  0  0  0
   -2.1471   -3.2815  -13.6212 H   0  0  0  0  0  0
   -3.0385   -2.2952  -12.4376 H   0  0  0  0  0  0
   -0.9963   -1.0331  -11.9512 H   0  0  0  0  0  0
   -0.1049   -2.0194  -13.1348 H   0  0  0  0  0  0
   -2.6741   -5.3017  -12.3346 H   0  0  0  0  0  0
   -3.5655   -4.3153  -11.1510 H   0  0  0  0  0  0
    6.7189    4.8967   -8.0844 H   0  0  0  0  0  0
    1.4104   -2.7776  -11.3618 H   0  0  0  0  0  0
    0.5190   -1.7913  -10.1782 H   0  0  0  0  0  0
    6.9456    3.6758   -5.9697 H   0  0  0  0  0  0
    6.9456    2.1343   -6.8597 H   0  0  0  0  0  0
   -7.5225   -3.8513  -13.8588 H   0  0  0  0  0  0
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    1.4087    2.4182  -10.3433 H   0  0  0  0  0  0
    1.7605    2.0894  -12.0569 H   0  0  0  0  0  0
    5.8807    3.1156  -12.2615 H   0  0  0  0  0  0
    5.9815    1.7823  -11.0867 H   0  0  0  0  0  0
    4.9284    1.0212   -6.8597 H   0  0  0  0  0  0
    4.9284    5.3026   -6.8597 H   0  0  0  0  0  0
    2.4565    1.0212   -6.8597 H   0  0  0  0  0  0
    2.4565    5.3026   -6.8597 H   0  0  0  0  0  0
    1.2206    3.1619   -6.8597 H   0  0  0  0  0  0
    9.1962    1.4898   -3.6877 H   0  0  0  0  0  0
    8.5458    3.1458   -3.6334 H   0  0  0  0  0  0
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    9.3481    2.2399   -1.4235 H   0  0  0  0  0  0
    3.3397    4.8127    5.3218 H   0  0  0  0  0  0
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    2.1874    5.6612    7.3134 H   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
63

> <s_m_entry_name>
deruxtecan.1

> <i_f3d_flags>
0

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Project\ADC\linker_payload

> <s_m_Source_File>
deruxtecan.sdf

> <i_m_Source_File_Index>
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_XLOGP3_AA>
-0.4

> <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

> <i_lp_mmshare_version>
61128

> <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

$$$$
