Datopotamab deruxtecan
                    3D
 Schrodinger Suite 2023-1.
131138  0  0  1  0            999 V2000
    8.5086    3.2410  -11.2792 F   0  0  0  0  0  0
    9.9021   11.7238   -2.8770 O   0  0  0  0  0  0
    9.4911   11.5511   -6.4601 O   0  0  0  0  0  0
    9.5065    7.6787   -1.8999 O   0  0  0  0  0  0
   10.3006   13.2679   -4.3998 O   0  0  0  0  0  0
    9.1387    1.2354   -2.3027 O   0  0  0  0  0  0
    5.7669    2.1967   -3.0131 O   0  0  0  0  0  0
    2.7639    3.1535   -2.5591 O   0  0  0  0  0  0
    2.5862    0.3542    0.0697 O   0  0  0  0  0  0
    2.3835    0.2642   -6.4806 O   0  0  0  0  0  0
    5.1342    3.5628  -10.1747 O   0  0  0  0  0  0
    3.0432    5.8655   -6.8224 O   0  0  0  0  0  0
    0.9897   -0.1146   -3.1410 O   0  0  0  0  0  0
   -0.5668   -2.6073   -5.4074 O   0  0  0  0  0  0
    9.3316    7.0877   -4.0968 N   0  0  0  0  0  0
    8.2396    2.2835   -4.1022 N   0  0  0  0  0  0
    8.9957    6.0580   -7.4981 N   0  0  0  0  0  0
    4.6981    3.4380   -1.4002 N   0  0  0  0  0  0
    1.4618    2.3073   -0.2701 N   0  0  0  0  0  0
    4.3572    4.6587   -8.2918 N   0  0  0  0  0  0
    0.4210   -1.0424   -1.1532 N   0  0  0  0  0  0
    2.7279   -1.9536   -6.7648 N   0  0  0  0  0  0
    1.4462   -2.4851   -4.3823 N   0  0  0  0  0  0
    9.2871    3.8076   -5.7694 C   0  0  0  0  0  0
    9.4612    2.6078   -4.8395 C   0  0  2  0  0  0
    9.2993    5.1201   -5.2849 C   0  0  0  0  0  0
    9.1132    3.6408   -7.1892 C   0  0  0  0  0  0
   10.0703    1.4238   -5.6112 C   0  0  0  0  0  0
    9.4402    5.6476   -3.8824 C   0  0  0  0  0  0
    9.2386    1.0949   -6.8592 C   0  0  0  0  0  0
    9.0715    2.3230   -7.7613 C   0  0  0  0  0  0
    9.1506    6.1822   -6.1596 C   0  0  0  0  0  0
    9.1773    7.4457   -5.4158 C   0  0  0  0  0  0
    8.9727    4.7984   -8.0122 C   0  0  0  0  0  0
    9.1256    9.7841   -4.8168 C   0  0  0  0  0  0
    8.8488    2.2177   -9.1480 C   0  0  0  0  0  0
    9.0744    8.7249   -5.8238 C   0  0  0  0  0  0
    9.2522    9.4132   -3.5111 C   0  0  0  0  0  0
    9.3771    8.0094   -3.0806 C   0  0  0  0  0  0
    8.9919   11.2771   -5.1574 C   0  0  2  0  0  0
    8.7834    4.6329   -9.3979 C   0  0  0  0  0  0
    8.7139    3.3586   -9.9467 C   0  0  0  0  0  0
    9.2885   10.5013   -2.4348 C   0  0  0  0  0  0
    7.4935   11.7145   -5.1486 C   0  0  0  0  0  0
    8.7242    0.8453   -9.8029 C   0  0  0  0  0  0
    9.7600   12.1881   -4.1587 C   0  0  0  0  0  0
    8.1555    1.6432   -2.9211 C   0  0  0  0  0  0
    6.5618   10.9704   -6.1269 C   0  0  0  0  0  0
    6.7466    1.3843   -2.3577 C   0  0  0  0  0  0
    5.5893    3.4940   -2.5222 C   0  0  0  0  0  0
    3.3675    3.2579   -1.4886 C   0  0  0  0  0  0
    2.6041    3.2124   -0.1574 C   0  0  0  0  0  0
    5.1223    1.9676   -6.9383 C   0  0  0  0  0  0
    5.3779    3.3723   -6.3613 C   0  0  0  0  0  0
    5.1083    0.8726   -5.8547 C   0  0  0  0  0  0
    5.5319    4.4758   -7.4262 C   0  0  0  0  0  0
    0.2330    0.1919   -0.3861 C   0  0  2  0  0  0
    4.6695   -0.5214   -6.3597 C   0  0  0  0  0  0
    1.5483    0.9692   -0.1811 C   0  0  0  0  0  0
   -0.4677   -0.1607    0.9467 C   0  0  0  0  0  0
    3.1525   -0.6958   -6.5514 C   0  0  0  0  0  0
   -0.6919    0.9916    1.9137 C   0  0  0  0  0  0
    4.2806    4.1992   -9.5557 C   0  0  0  0  0  0
    3.2535    5.3280   -7.9099 C   0  0  0  0  0  0
    2.9906    4.6045  -10.0194 C   0  0  0  0  0  0
    2.3790    5.2761   -9.0393 C   0  0  0  0  0  0
    0.7954   -1.1112   -2.4420 C   0  0  0  0  0  0
    1.3181   -2.3454   -6.8568 C   0  0  0  0  0  0
    0.9741   -2.5312   -2.9998 C   0  0  0  0  0  0
    0.2431    1.2629    2.9364 C   0  0  0  0  0  0
   -1.7522    1.8973    1.6978 C   0  0  0  0  0  0
    0.6567   -2.4935   -5.4725 C   0  0  0  0  0  0
    0.0775    2.3745    3.7519 C   0  0  0  0  0  0
   -1.9005    3.0029    2.5250 C   0  0  0  0  0  0
   -0.9927    3.2371    3.5503 C   0  0  0  0  0  0
   10.1936    2.8916   -4.0795 H   0  0  0  0  0  0
   11.0869    1.6721   -5.9222 H   0  0  0  0  0  0
   10.1472    0.5427   -4.9726 H   0  0  0  0  0  0
   10.4016    5.3915   -3.4353 H   0  0  0  0  0  0
    8.6478    5.2901   -3.2232 H   0  0  0  0  0  0
    9.7204    0.2760   -7.3937 H   0  0  0  0  0  0
    8.2528    0.7332   -6.5653 H   0  0  0  0  0  0
    8.9459    8.9654   -6.8692 H   0  0  0  0  0  0
    7.3792    2.6085   -4.5196 H   0  0  0  0  0  0
    8.6715    5.5018  -10.0309 H   0  0  0  0  0  0
    9.8505   10.1656   -1.5625 H   0  0  0  0  0  0
    8.2749   10.7091   -2.0903 H   0  0  0  0  0  0
    7.0802   11.5992   -4.1446 H   0  0  0  0  0  0
    7.4175   12.7819   -5.3686 H   0  0  0  0  0  0
    8.2804    0.8915  -10.7978 H   0  0  0  0  0  0
    9.7009    0.3663   -9.8747 H   0  0  0  0  0  0
    8.0754    0.1991   -9.2105 H   0  0  0  0  0  0
   10.4250   11.3290   -6.4821 H   0  0  0  0  0  0
    5.5545   11.3860   -6.0903 H   0  0  0  0  0  0
    6.9109   11.0522   -7.1564 H   0  0  0  0  0  0
    6.4823    9.9115   -5.8812 H   0  0  0  0  0  0
    6.7283    1.5248   -1.2753 H   0  0  0  0  0  0
    6.4959    0.3410   -2.5495 H   0  0  0  0  0  0
    6.5288    3.9712   -2.2376 H   0  0  0  0  0  0
    5.1355    4.0722   -3.3294 H   0  0  0  0  0  0
    5.1121    3.5278   -0.4837 H   0  0  0  0  0  0
    2.2402    4.2124    0.0784 H   0  0  0  0  0  0
    3.2598    2.9053    0.6594 H   0  0  0  0  0  0
    4.1720    1.9714   -7.4725 H   0  0  0  0  0  0
    5.8861    1.7301   -7.6805 H   0  0  0  0  0  0
    4.5813    3.6411   -5.6662 H   0  0  0  0  0  0
    6.2909    3.3516   -5.7674 H   0  0  0  0  0  0
    6.1112    0.7900   -5.4357 H   0  0  0  0  0  0
    4.4702    1.1787   -5.0234 H   0  0  0  0  0  0
    0.5675    2.7292   -0.4735 H   0  0  0  0  0  0
    6.3813    4.2166   -8.0565 H   0  0  0  0  0  0
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    5.1906   -0.7677   -7.2860 H   0  0  0  0  0  0
    4.9793   -1.2565   -5.6148 H   0  0  0  0  0  0
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    0.0888   -0.9448    1.4631 H   0  0  0  0  0  0
    0.2780   -1.8994   -0.6393 H   0  0  0  0  0  0
    2.5890    4.3975  -11.0004 H   0  0  0  0  0  0
    1.3919    5.7125   -9.0816 H   0  0  0  0  0  0
    3.4076   -2.6981   -6.8202 H   0  0  0  0  0  0
    0.7582   -1.6243   -7.4550 H   0  0  0  0  0  0
    1.2564   -3.3014   -7.3770 H   0  0  0  0  0  0
    0.0380   -3.0857   -2.9154 H   0  0  0  0  0  0
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    2.4417   -2.3763   -4.5099 H   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
61

> <s_m_entry_name>
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_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

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

> <s_m_Source_File>
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

$$$$
