M9346A-SPP-DM1
                    3D
 Schrodinger Suite 2023-1.
124128  0  0  1  0            999 V2000
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    2.6180   -5.0235    0.4253 S   0  0  0  0  0  0
    1.7861   -6.5256    1.5230 S   0  0  0  0  0  0
    5.4012    2.7767    3.3509 O   0  0  0  0  0  0
    3.2112    1.1670    1.1926 O   0  0  0  0  0  0
    8.3321   -1.1461    2.4895 O   0  0  0  0  0  0
    5.4237   -2.9234    1.1191 O   0  0  0  0  0  0
    5.3664   -5.2826    2.6990 O   0  0  0  0  0  0
    1.6106   -0.2145    2.9591 O   0  0  0  0  0  0
    9.6775   -2.8587    2.0420 O   0  0  0  0  0  0
    2.8016    2.7491   -0.4248 O   0  0  0  0  0  0
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   -3.1447   -5.2968   -0.7020 O   0  0  0  0  0  0
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    7.4192   -3.3022    2.2930 N   0  0  0  0  0  0
   -0.2153    0.9071    3.7173 N   0  0  0  0  0  0
    1.0985   -0.0154   -0.5432 N   0  0  0  0  0  0
   -3.4010   -3.9218   -0.8929 N   0  0  0  0  0  0
    4.4386    1.7537    3.2376 C   0  0  2  0  0  0
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    6.9891    0.8476    3.0711 C   0  0  1  0  0  0
    3.2331    2.0737    2.3024 C   0  0  2  0  0  0
    7.0180   -0.5658    2.4179 C   0  0  2  0  0  0
    4.1443    0.9718    4.5400 C   0  0  0  0  0  0
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   -4.5326   -1.9178   -0.9535 C   0  0  0  0  0  0
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    5.8405    1.8842    1.4927 H   0  0  0  0  0  0
    6.9357    0.7265    4.1522 H   0  0  0  0  0  0
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    3.2017   -3.2929    2.7306 H   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
12

> <s_m_entry_name>
SPP-DM1.1

> <PUBCHEM_COMPOUND_CID>
129896988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABkAAAAAAAAAAAAEgAAAWAAAAA8QAAAAAAAAAABAAAAHgYUCAAADX7l2CayzoPQBgCIAiXSWACCCAAhJkAoiAGOb4kPJjfFs7vPcChn9jnb6Af//P/OBAABQgAACBAIAAKEAAAQIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(1S)-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-methyl-2-oxo-ethyl]-methyl-amino]-3-oxo-propyl]disulfanyl]pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(2<I>S</I>)-1-[[(1<I>S</I>,2<I>R</I>,3<I>S</I>,5<I>S</I>,6<I>S</I>,16<I>E</I>,18<I>E</I>,20<I>R</I>,21<I>S</I>)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1<SUP>10,14</SUP>.0<SUP>3,5</SUP>]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxidanylidene-propan-2-yl]-methyl-amino]-3-oxidanylidene-propyl]disulfanyl]pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[3-[[(1S)-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-8,23-diketo-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-keto-1-methyl-ethyl]-methyl-amino]-3-keto-propyl]disulfanyl]valeric acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H59ClN4O14S2/c1-24-11-10-12-32(59-9)44(57)23-31(60-42(56)46-44)26(3)40-43(5,62-40)33(22-37(53)48(7)29-20-28(19-24)21-30(58-8)39(29)45)61-41(55)27(4)47(6)34(50)17-18-64-65-25(2)13-16-38(54)63-49-35(51)14-15-36(49)52/h10-12,20-21,25-27,31-33,40,57H,13-19,22-23H2,1-9H3,(H,46,56)/b12-10+,24-11+/t25?,26-,27+,31+,32-,33+,40+,43+,44+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZMOVORWFEGTIJA-MUZJBSEYSA-N

> <PUBCHEM_EXACT_MASS>
966.3157726

> <PUBCHEM_MOLECULAR_FORMULA>
C44H59ClN4O14S2

> <PUBCHEM_MOLECULAR_WEIGHT>
967.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSSC(C)CCC(=O)ON5C(=O)CCC5=O)C)C)OC)(NC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(=O)ON5C(=O)CCC5=O)C)\C)OC)(NC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
271

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
966.3157726

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
36  20  5
22  27  5
23  66  6
24  28  6
26  69  6
38  43  8
38  44  8
43  48  8
44  51  8
48  53  8
25  5  6
51  53  8
57  59  3
31  7  6
32  8  6

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

> <s_m_Source_File>
SPP-DM1.sdf

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
0.99990000499975

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.781172

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
SPP-DM1-1

> <s_m_job_name>
ligprep_15

> <PUBCHEM_XLOGP3>
2.3

$$$$
