BT062-SPP-DM1
                    3D
 Structure written by MMmdl.
115118  0  0  1  0            999 V2000
    3.9647   -4.4110    0.0188 Cl  0  0  0  0  0  0
   -1.3503   -9.0639    2.3317 S   0  0  0  0  0  0
   -2.8110  -10.0890    1.3024 S   0  0  0  0  0  0
   -0.4371   -1.8149    5.1364 O   0  0  0  0  0  0
    1.1280   -3.0261    3.2489 O   0  0  0  0  0  0
   -0.3904    2.9355    5.3446 O   0  0  0  0  0  0
    1.9674    3.4529    2.9079 O   0  0  0  0  0  0
    3.6924    5.3569    3.9569 O   0  0  0  0  0  0
    3.7035   -0.9481    3.7160 O   0  0  0  0  0  0
   -0.8870    5.1279    5.6320 O   0  0  0  0  0  0
    0.1639   -4.9784    3.9035 O   0  0  0  0  0  0
   -3.5860   -5.1652    1.6246 O   0  0  0  0  0  0
    5.3106   -3.0580   -2.2386 O   0  0  0  0  0  0
   -2.7617   -8.2117   -3.5391 O   0  0  0  0  0  0
    1.1449    4.5376    4.7181 N   0  0  0  0  0  0
    4.2670   -2.7828    2.4784 N   0  0  0  0  0  0
   -1.5855   -4.1353    1.6246 N   0  0  0  0  0  0
    0.9753   -1.8692    5.2961 C   0  0  2  0  0  0
    0.2895   -0.6798    4.6445 C   0  0  2  0  0  0
   -0.0999    0.5849    5.3852 C   0  0  1  0  0  0
    1.5784   -3.0436    4.5532 C   0  0  2  0  0  0
    0.3717    1.8970    4.7353 C   0  0  2  0  0  0
    1.4238   -1.7135    6.7190 C   0  0  0  0  0  0
   -1.5990    0.6004    5.4370 C   0  0  0  0  0  0
    1.8648    2.1893    4.8985 C   0  0  0  0  0  0
    3.1146   -3.0870    4.5925 C   0  0  0  0  0  0
    2.1350    3.5662    4.2730 C   0  0  1  0  0  0
    3.5494    4.1136    4.5384 C   0  0  1  0  0  0
    3.7375   -2.1670    3.5469 C   0  0  0  0  0  0
   -0.1092    4.2634    5.2478 C   0  0  0  0  0  0
    0.3745   -4.1353    3.0388 C   0  0  0  0  0  0
   -0.1255   -4.1353    1.6246 C   0  0  2  0  0  0
    4.6157    3.2042    3.9710 C   0  0  0  0  0  0
    4.8907   -2.2093    1.3403 C   0  0  0  0  0  0
    4.0212   -4.2182    2.3753 C   0  0  0  0  0  0
    0.3745   -2.9106    0.9175 C   0  0  0  0  0  0
    4.9836    3.1867    2.6802 C   0  0  0  0  0  0
    4.9287    5.9444    4.1330 C   0  0  0  0  0  0
    5.6184   -1.0013    1.4003 C   0  0  0  0  0  0
    4.8080   -2.9052    0.1141 C   0  0  0  0  0  0
   -2.0608   -2.7549    1.6246 C   0  0  0  0  0  0
   -2.3598   -5.2208    1.6246 C   0  0  0  0  0  0
    5.9346    2.2253    2.1730 C   0  0  0  0  0  0
    6.2243   -0.4661    0.2422 C   0  0  0  0  0  0
    6.9727    0.8549    0.3305 C   0  0  0  0  0  0
    6.0951    1.9696    0.8650 C   0  0  0  0  0  0
    5.4127   -2.3770   -1.0427 C   0  0  0  0  0  0
   -1.5501   -6.4835    1.6246 C   0  0  0  0  0  0
    6.1161   -1.1581   -0.9820 C   0  0  0  0  0  0
    5.2585    2.6939   -0.1477 C   0  0  0  0  0  0
   -2.3112   -7.5655    2.3317 C   0  0  0  0  0  0
    5.9383   -2.4542   -3.3090 C   0  0  0  0  0  0
   -1.7049  -10.4384   -0.0478 C   0  0  2  0  0  0
   -2.2542   -9.8439   -1.3107 C   0  0  0  0  0  0
   -1.5695  -11.9232   -0.2118 C   0  0  0  0  0  0
   -2.3896   -8.3591   -1.1468 C   0  0  0  0  0  0
   -2.9389   -7.7646   -2.4097 C   0  0  0  0  0  0
   -3.6599   -6.6691   -2.1694 N   0  0  0  0  0  0
    2.5880    2.8109    2.4578 H   0  0  0  0  0  0
    1.3609    5.5221    4.6626 H   0  0  0  0  0  0
    0.3008   -0.6122    3.5582 H   0  0  0  0  0  0
    0.2398    0.5251    6.4198 H   0  0  0  0  0  0
    1.1762   -3.9558    4.9955 H   0  0  0  0  0  0
    0.1181    1.8839    3.6738 H   0  0  0  0  0  0
    2.5116   -1.7651    6.7648 H   0  0  0  0  0  0
    1.0893   -0.7493    7.1019 H   0  0  0  0  0  0
    0.9963   -2.5129    7.3242 H   0  0  0  0  0  0
   -1.9969    0.6597    4.4240 H   0  0  0  0  0  0
   -1.9555   -0.3123    5.9146 H   0  0  0  0  0  0
   -1.9338    1.4650    6.0101 H   0  0  0  0  0  0
    2.4631    1.4170    4.4108 H   0  0  0  0  0  0
    2.1387    2.1839    5.9544 H   0  0  0  0  0  0
    3.4564   -4.1102    4.4263 H   0  0  0  0  0  0
    3.4779   -2.8023    5.5811 H   0  0  0  0  0  0
    3.7243    4.2469    5.6079 H   0  0  0  0  0  0
    0.2378   -5.0253    1.1108 H   0  0  0  0  0  0
    5.0264    2.4747    4.6544 H   0  0  0  0  0  0
    4.4968   -4.6045    1.4738 H   0  0  0  0  0  0
    4.4357   -4.7215    3.2489 H   0  0  0  0  0  0
    2.9477   -4.4004    2.3264 H   0  0  0  0  0  0
    1.4645   -2.9106    0.9175 H   0  0  0  0  0  0
    0.0111   -2.9106   -0.1102 H   0  0  0  0  0  0
    0.0111   -2.0206    1.4313 H   0  0  0  0  0  0
    4.5307    3.8922    1.9978 H   0  0  0  0  0  0
    4.9424    6.9167    3.6404 H   0  0  0  0  0  0
    5.1209    6.0740    5.1981 H   0  0  0  0  0  0
    5.6991    5.3067    3.6997 H   0  0  0  0  0  0
    5.7127   -0.4753    2.3384 H   0  0  0  0  0  0
   -3.1508   -2.7459    1.6246 H   0  0  0  0  0  0
   -1.6933   -2.2441    2.5146 H   0  0  0  0  0  0
   -1.6933   -2.2441    0.7346 H   0  0  0  0  0  0
    6.5096    1.6499    2.8844 H   0  0  0  0  0  0
    7.3703    1.1480   -0.6413 H   0  0  0  0  0  0
    7.8300    0.7180    0.9903 H   0  0  0  0  0  0
   -0.6048   -6.3090    2.1384 H   0  0  0  0  0  0
   -1.3540   -6.7894    0.5969 H   0  0  0  0  0  0
    6.5733   -0.7632   -1.8779 H   0  0  0  0  0  0
    5.5279    2.3576   -1.1489 H   0  0  0  0  0  0
    4.2046    2.4840    0.0348 H   0  0  0  0  0  0
    5.4351    3.7663   -0.0648 H   0  0  0  0  0  0
   -2.5073   -7.2597    3.3594 H   0  0  0  0  0  0
   -3.2565   -7.7401    1.8179 H   0  0  0  0  0  0
    5.8017   -3.0645   -4.2018 H   0  0  0  0  0  0
    5.5063   -1.4672   -3.4740 H   0  0  0  0  0  0
    7.0027   -2.3541   -3.0967 H   0  0  0  0  0  0
   -0.7270  -10.0053    0.1622 H   0  0  0  0  0  0
   -3.2322  -10.2770   -1.5208 H   0  0  0  0  0  0
   -1.5769  -10.0579   -2.1375 H   0  0  0  0  0  0
   -0.8922  -12.1372   -1.0386 H   0  0  0  0  0  0
   -1.1704  -12.3552    0.7060 H   0  0  0  0  0  0
   -2.5474  -12.3563   -0.4218 H   0  0  0  0  0  0
   -1.4117   -7.9260   -0.9367 H   0  0  0  0  0  0
   -3.0669   -8.1451   -0.3200 H   0  0  0  0  0  0
   -3.8308   -6.2675   -1.2585 H   0  0  0  0  0  0
   -4.1232   -6.1068   -2.8688 H   0  0  0  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 51  1  0  0  0
  3 53  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5 21  1  0  0  0
  5 31  1  0  0  0
  6 22  1  0  0  0
  6 30  1  0  0  0
  7 27  1  0  0  0
  7 59  1  0  0  0
  8 28  1  0  0  0
  8 38  1  0  0  0
  9 29  2  0  0  0
 10 30  2  0  0  0
 11 31  2  0  0  0
 12 42  2  0  0  0
 13 47  1  0  0  0
 13 52  1  0  0  0
 14 57  2  0  0  0
 15 27  1  0  0  0
 15 30  1  0  0  0
 15 60  1  0  0  0
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 16 34  1  0  0  0
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 17 32  1  0  0  0
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 18 19  1  0  0  0
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 18 23  1  0  0  0
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M  END
> <s_m_entry_id>
33

> <s_m_entry_name>
SPP-DM1.1

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

> <s_m_Source_File>
SPP-DM1.sdf

> <i_m_Source_File_Index>
1

> <version>
0

> <chiral flag>
1

> <i_f3d_flags>
0

> <PUBCHEM_COMPOUND_CID>
129896988

> <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_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_XLOGP3>
2.3

> <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_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

> <i_lp_mmshare_version>
61128

> <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

$$$$
