DMDNA31
                    3D
 Structure written by MMmdl.
129135  0  0  1  0            999 V2000
   14.2731    1.0794    3.7482 O   0  0  0  0  0  0
   13.2894    4.0647    3.1709 O   0  0  0  0  0  0
   13.0868    5.7281   -0.5435 O   0  0  0  0  0  0
   18.2605   -0.0614    4.3367 O   0  0  0  0  0  0
   14.9512   -2.2716    2.1357 O   0  0  0  0  0  0
   15.6435   -2.3556   -0.1173 O   0  0  0  0  0  0
    9.1228   -0.4152   -2.7495 O   0  0  0  0  0  0
   13.0299    2.1014    5.3542 O   0  0  0  0  0  0
   12.1860   -2.4765    0.9696 O   0  0  0  0  0  0
   15.2870    0.1916   -4.2080 O   0  0  0  0  0  0
    9.2135   -2.8775    1.4698 O   0  0  0  0  0  0
   13.0452    0.9391   -4.9466 O   0  0  0  0  0  0
    8.9543    2.4158   -5.8437 O   0  0  0  0  0  0
    5.0239   -1.7207   -0.5256 N   0  0  0  0  0  0
    0.9412   -1.1629   -1.5433 N   0  0  0  0  0  0
   10.6407   -1.6146   -0.6921 N   0  0  0  0  0  0
   10.3761    1.0653   -4.8267 N   0  0  0  0  0  0
   15.4019    2.9952    2.8705 C   0  0  2  0  0  0
   14.0851    3.4467    2.2278 C   0  0  2  0  0  0
   15.1629    2.0798    4.0827 C   0  0  2  0  0  0
   14.2887    4.3952    1.0328 C   0  0  2  0  0  0
   16.4482    1.4568    4.6564 C   0  0  2  0  0  0
   13.0058    4.5715    0.2049 C   0  0  2  0  0  0
   16.2099    4.1880    3.2879 C   0  0  0  0  0  0
   17.0991    0.3974    3.7494 C   0  0  2  0  0  0
   12.7496    3.3852   -0.7414 C   0  0  2  0  0  0
   15.3923    3.8994    0.1459 C   0  0  0  0  0  0
   16.1305    0.8260    5.9797 C   0  0  0  0  0  0
    2.3937   -1.0916   -1.6734 C   0  0  0  0  0  0
    3.0055   -2.5038   -1.7236 C   0  0  0  0  0  0
    3.0056   -0.2896   -0.5098 C   0  0  0  0  0  0
    4.5473   -2.4665   -1.6944 C   0  0  0  0  0  0
    4.5473   -0.3343   -0.5256 C   0  0  0  0  0  0
   13.5009    3.5759   -2.0256 C   0  0  0  0  0  0
   16.2022   -0.8003    3.5044 C   0  0  0  0  0  0
   11.2779    3.1655   -1.0110 C   0  0  0  0  0  0
   13.1630    1.2158    4.5171 C   0  0  0  0  0  0
    6.4839   -1.7207   -0.5256 C   0  0  0  0  0  0
   15.7541   -1.1732    2.2964 C   0  0  0  0  0  0
   14.7005   -2.7541    0.8477 C   0  0  2  0  0  0
    0.3865    0.1875   -1.5273 C   0  0  0  0  0  0
   10.7351    3.0172   -2.2285 C   0  0  0  0  0  0
   18.9396   -1.0214    3.6143 C   0  0  0  0  0  0
   13.5627   -1.6421   -0.8642 C   0  0  0  0  0  0
    7.1911   -1.0835   -1.6236 C   0  0  0  0  0  0
   12.6560   -1.0099   -1.8370 C   0  0  0  0  0  0
    7.1398   -2.3098    0.4946 C   0  0  0  0  0  0
   13.3754   -2.2593    0.3043 C   0  0  0  0  0  0
   12.1817    0.1362    4.1684 C   0  0  0  0  0  0
   14.9725   -1.6873   -1.1004 C   0  0  0  0  0  0
    8.5381   -1.0440   -1.6805 C   0  0  0  0  0  0
   11.2960   -0.9949   -1.7601 C   0  0  0  0  0  0
   13.3333   -0.3688   -2.9803 C   0  0  0  0  0  0
    9.3695   -1.6653   -0.6069 C   0  0  0  0  0  0
   10.4935   -0.3305   -2.8031 C   0  0  0  0  0  0
   15.5342   -1.1182   -2.1762 C   0  0  0  0  0  0
    8.6166   -2.3339    0.5395 C   0  0  0  0  0  0
   14.6615   -4.2525    0.9040 C   0  0  0  0  0  0
    9.3264    2.7149   -2.3994 C   0  0  0  0  0  0
   14.6830   -0.4231   -3.1301 C   0  0  0  0  0  0
   11.0603    0.3568   -3.8255 C   0  0  0  0  0  0
   12.5280    0.3593   -3.9878 C   0  0  0  0  0  0
    8.7139    2.2563   -3.5133 C   0  0  0  0  0  0
   17.0183   -1.1877   -2.3828 C   0  0  0  0  0  0
    9.3438    1.9303   -4.7884 C   0  0  0  0  0  0
    7.2266    2.0711   -3.4553 C   0  0  0  0  0  0
    0.3866   -1.9042   -2.6722 C   0  0  0  0  0  0
   13.6672    4.9065    3.5564 H   0  0  0  0  0  0
   13.8225    5.7427   -1.2207 H   0  0  0  0  0  0
   12.2708   -2.9634    1.8389 H   0  0  0  0  0  0
   16.2825    0.1031   -4.2417 H   0  0  0  0  0  0
   10.8571    1.0615   -5.7149 H   0  0  0  0  0  0
   15.9897    2.4706    2.1174 H   0  0  0  0  0  0
   13.5390    2.5580    1.9113 H   0  0  0  0  0  0
   14.6736    2.6592    4.8667 H   0  0  0  0  0  0
   14.6168    5.3653    1.4087 H   0  0  0  0  0  0
   17.1702    2.2464    4.8687 H   0  0  0  0  0  0
   12.1646    4.7158    0.8851 H   0  0  0  0  0  0
   15.6633    4.7504    4.0448 H   0  0  0  0  0  0
   17.1626    3.8553    3.6999 H   0  0  0  0  0  0
   16.3911    4.8251    2.4222 H   0  0  0  0  0  0
   17.3992    0.8357    2.7974 H   0  0  0  0  0  0
   13.1260    2.4581   -0.3083 H   0  0  0  0  0  0
   15.1205    2.9261   -0.2626 H   0  0  0  0  0  0
   15.5476    4.6054   -0.6699 H   0  0  0  0  0  0
   16.3105    3.8065    0.7259 H   0  0  0  0  0  0
   15.4083    0.0225    5.8351 H   0  0  0  0  0  0
   17.0427    0.4202    6.4171 H   0  0  0  0  0  0
   15.7097    1.5768    6.6485 H   0  0  0  0  0  0
    2.5931   -0.5757   -2.6146 H   0  0  0  0  0  0
    2.6650   -3.0276   -2.6179 H   0  0  0  0  0  0
    2.6439   -3.0910   -0.8775 H   0  0  0  0  0  0
    2.6439   -0.6870    0.4403 H   0  0  0  0  0  0
    2.6650    0.7460   -0.5493 H   0  0  0  0  0  0
    4.9457   -3.4828   -1.6653 H   0  0  0  0  0  0
    4.9353   -2.0101   -2.6083 H   0  0  0  0  0  0
    4.9353    0.1906   -1.4020 H   0  0  0  0  0  0
    4.9457    0.1878    0.3468 H   0  0  0  0  0  0
   13.3114    2.7301   -2.6865 H   0  0  0  0  0  0
   13.1687    4.4953   -2.5077 H   0  0  0  0  0  0
   14.5685    3.6410   -1.8157 H   0  0  0  0  0  0
   15.9261   -1.3824    4.3719 H   0  0  0  0  0  0
   10.6557    3.0551   -0.1336 H   0  0  0  0  0  0
   15.9717   -0.6345    1.3850 H   0  0  0  0  0  0
   -0.6979    0.1338   -1.4302 H   0  0  0  0  0  0
    0.7999    0.7402   -0.6836 H   0  0  0  0  0  0
    0.6432    0.6969   -2.4562 H   0  0  0  0  0  0
   11.3728    3.1172   -3.0958 H   0  0  0  0  0  0
   19.8368   -1.3178    4.1576 H   0  0  0  0  0  0
   18.2975   -1.8905    3.4716 H   0  0  0  0  0  0
   19.2207   -0.6140    2.6432 H   0  0  0  0  0  0
    6.6218   -0.6248   -2.4199 H   0  0  0  0  0  0
    6.6046   -2.7801    1.3062 H   0  0  0  0  0  0
   12.5990   -0.4942    3.3831 H   0  0  0  0  0  0
   11.9791   -0.4698    5.0515 H   0  0  0  0  0  0
   11.2541    0.5879    3.8171 H   0  0  0  0  0  0
   15.6085   -4.6263    1.2933 H   0  0  0  0  0  0
   13.8491   -4.5704    1.5576 H   0  0  0  0  0  0
   14.4984   -4.6496   -0.0979 H   0  0  0  0  0  0
    8.6831    2.8996   -1.5513 H   0  0  0  0  0  0
   17.2812   -0.6710   -3.3058 H   0  0  0  0  0  0
   17.5246   -0.7118   -1.5430 H   0  0  0  0  0  0
   17.3273   -2.2309   -2.4496 H   0  0  0  0  0  0
    6.8690    1.6992   -4.4155 H   0  0  0  0  0  0
    6.9801    1.3531   -2.6731 H   0  0  0  0  0  0
    6.7497    3.0262   -3.2352 H   0  0  0  0  0  0
   -0.6977   -1.9572   -2.5746 H   0  0  0  0  0  0
    0.6434   -1.3963   -3.6018 H   0  0  0  0  0  0
    0.8001   -2.9127   -2.6830 H   0  0  0  0  0  0
  1 20  1  0  0  0
  1 37  1  0  0  0
  2 19  1  0  0  0
  2 68  1  0  0  0
  3 23  1  0  0  0
  3 69  1  0  0  0
  4 25  1  0  0  0
  4 43  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6 40  1  0  0  0
  6 50  1  0  0  0
  7 51  1  0  0  0
  7 55  1  0  0  0
  8 37  2  0  0  0
  9 48  1  0  0  0
  9 70  1  0  0  0
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M  END
> <s_m_entry_id>
99

> <s_m_entry_name>
dmDNA31.1

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
dmDNA31.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CID>
135428074

> <PUBCHEM_HEAVY_ATOM_COUNT>
67

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
2490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAQAAAAAsQIECAAAAAECAAAAAHgAQCAAADTzhgAYCCAPABgCoA6XyXASACAAgIgAICAGoAFgbFBYA4SAnUAAF5ACPscOY5OwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(dimethylamino)-1-piperidyl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(dimethylamino)-1-piperidinyl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>S</I>,9<I>E</I>,11<I>S</I>,12<I>R</I>,13<I>S</I>,14<I>R</I>,15<I>R</I>,16<I>R</I>,17<I>S</I>,18<I>S</I>,19<I>E</I>,21<I>Z</I>)-30-[4-(dimethylamino)piperidin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.1<SUP>4,7</SUP>.0<SUP>5,36</SUP>.0<SUP>26,35</SUP>.0<SUP>28,33</SUP>]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(dimethylamino)piperidin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(dimethylamino)piperidin-1-yl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,15,17-tetrakis(oxidanyl)-23,32,37-tris(oxidanylidene)-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(dimethylamino)piperidino]-2,6,15,17-tetrahydroxy-23,32,37-triketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C50H62N4O13/c1-23-13-12-14-24(2)49(62)52-40-44(60)36-35(39-47(40)66-34-22-31(21-32(56)38(34)51-39)54-18-15-30(16-19-54)53(9)10)37-46(28(6)43(36)59)67-50(8,48(37)61)64-20-17-33(63-11)25(3)45(65-29(7)55)27(5)42(58)26(4)41(23)57/h12-14,17,20-23,25-27,30,33,41-42,45,57-59,61H,15-16,18-19H2,1-11H3,(H,52,62)/b13-12+,20-17+,24-14-/t23-,25+,26+,27+,33-,41-,42+,45+,50-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GBSDCXVMKJSZDN-AWHPPKCISA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
926.43133805

> <PUBCHEM_MOLECULAR_FORMULA>
C50H62N4O13

> <PUBCHEM_MOLECULAR_WEIGHT>
927

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCC(CC7)N(C)C)O3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCC(CC7)N(C)C)O3)/C

> <PUBCHEM_CACTVS_TPSA>
226

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
926.43133805

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
20  1  6
16  53  8
16  55  8
18  24  5
19  2  5
21  27  6
22  28  6
26  34  5
23  3  6
38  46  8
38  48  8
25  4  6
40  59  5
45  47  8
45  51  8
46  52  8
47  53  8
47  54  8
48  58  8
51  57  8
52  55  8
53  56  8
54  61  8
54  63  8
55  58  8
56  62  8
57  61  8
62  63  8
7  52  8
7  56  8

$$$$
