Lidamycin
                    3D
 Structure written by MMmdl.
102108  0  0  1  0            999 V2000
   12.6952   -0.2212   -2.2523 Cl  0  0  0  0  0  0
   12.7607    0.8732    0.5798 O   0  0  0  0  0  0
   10.8850    0.2021   -0.5826 O   0  0  0  0  0  0
   11.1454   -2.2554    0.7351 O   0  0  0  0  0  0
   12.2979   -1.9036   -1.7233 O   0  0  0  0  0  0
   10.0506    1.1484   -3.0414 O   0  0  0  0  0  0
    7.9713   -0.1932   -4.2990 O   0  0  0  0  0  0
    5.0961   -2.5009    0.8604 O   0  0  0  0  0  0
    7.4265   -3.7580   -0.0929 O   0  0  0  0  0  0
    9.5431   -4.5983    0.1909 O   0  0  0  0  0  0
    4.5882   -0.3667    1.4576 O   0  0  0  0  0  0
   -0.4200   -0.3684   -0.0882 O   0  0  0  0  0  0
    1.2701   -4.7374   -1.1102 O   0  0  0  0  0  0
    1.3150    2.4453    1.4411 O   0  0  0  0  0  0
   12.5035   -1.8205    3.1190 N   0  0  0  0  0  0
   10.9243   -5.0842   -2.1192 N   0  0  0  0  0  0
    2.0054    0.3909    0.9283 N   0  0  0  0  0  0
   12.9361   -1.1738    1.8837 C   0  0  2  0  0  0
   12.3802    0.2617    1.8161 C   0  0  0  0  0  0
   12.5002   -2.0027    0.6637 C   0  0  2  0  0  0
   12.8153   -1.2362   -0.6319 C   0  0  2  0  0  0
   12.2650    0.2021   -0.5826 C   0  0  2  0  0  0
   12.9182    1.0789    2.9531 C   0  0  0  0  0  0
   10.8871    0.2652    1.9598 C   0  0  0  0  0  0
   10.3018    1.4528   -0.5826 C   0  0  1  0  0  0
   13.6715   -2.1575    3.9276 C   0  0  0  0  0  0
   11.7647   -3.0384    2.7987 C   0  0  0  0  0  0
    9.3921    1.6672   -1.8536 C   0  0  2  0  0  0
    9.7163    1.6199    0.8275 C   0  0  0  0  0  0
   11.3637    2.5342   -0.4798 C   0  0  0  0  0  0
   10.3046    2.6036    1.5181 C   0  0  0  0  0  0
   11.3294    3.1836    0.6921 C   0  0  0  0  0  0
    8.0058    1.1456   -1.7385 C   0  0  0  0  0  0
    8.7773    0.6807    1.3546 C   0  0  0  0  0  0
   10.1113   -0.2289   -3.1807 C   0  0  0  0  0  0
    7.0606    0.4542   -1.3863 C   0  0  0  0  0  0
    7.8755   -0.1418    1.3020 C   0  0  0  0  0  0
    6.8424   -0.9041    0.6485 C   0  0  0  0  0  0
    9.0184   -0.9121   -3.7596 C   0  0  0  0  0  0
   11.2189   -0.9856   -2.7260 C   0  0  0  0  0  0
    6.4203   -0.5657   -0.6016 C   0  0  0  0  0  0
    6.3267   -2.1377    1.3684 C   0  0  2  0  0  0
    9.9397   -3.0496   -3.0448 C   0  0  0  0  0  0
    8.9215   -2.3111   -3.6775 C   0  0  0  0  0  0
   11.1158   -2.3888   -2.6299 C   0  0  0  0  0  0
    9.7484   -4.5355   -2.7884 C   0  0  2  0  0  0
    7.3151   -3.3164    1.2569 C   0  0  0  0  0  0
    8.4776   -4.8417   -1.9619 C   0  0  0  0  0  0
    8.5519   -4.3770   -0.5042 C   0  0  0  0  0  0
    4.2539   -1.4426    0.9744 C   0  0  0  0  0  0
    2.9086   -1.8174    0.4269 C   0  0  0  0  0  0
    1.8628   -0.9006    0.4281 C   0  0  0  0  0  0
    2.7049   -3.0978   -0.0882 C   0  0  0  0  0  0
    0.6240   -1.2747   -0.0862 C   0  0  0  0  0  0
    1.4628   -3.4687   -0.6025 C   0  0  0  0  0  0
    0.4162   -2.5492   -0.6006 C   0  0  0  0  0  0
    1.0513    1.3370    0.9682 C   0  0  0  0  0  0
   -0.2453    0.9024    0.4146 C   0  0  0  0  0  0
   -1.2937    1.7474    0.3897 C   0  0  0  0  0  0
    0.0005   -4.9869   -1.5900 C   0  0  0  0  0  0
   10.8974   -3.2235    0.7710 H   0  0  0  0  0  0
   12.9750   -2.2026   -2.3958 H   0  0  0  0  0  0
    8.0656    0.8005   -4.2388 H   0  0  0  0  0  0
   10.8226   -6.0846   -2.0253 H   0  0  0  0  0  0
   11.7492   -4.8788   -2.6647 H   0  0  0  0  0  0
    2.8889    0.6957    1.3086 H   0  0  0  0  0  0
   14.0257   -1.1312    1.9280 H   0  0  0  0  0  0
   12.9925   -2.9772    0.6643 H   0  0  0  0  0  0
   13.8955   -1.1985   -0.7824 H   0  0  0  0  0  0
   12.5739    0.7539   -1.4716 H   0  0  0  0  0  0
   12.6320    0.6186    3.8987 H   0  0  0  0  0  0
   14.0051    1.1244    2.8854 H   0  0  0  0  0  0
   12.5084    2.0876    2.9012 H   0  0  0  0  0  0
   10.6119   -0.2030    2.9048 H   0  0  0  0  0  0
   10.5230    1.2925    1.9437 H   0  0  0  0  0  0
   10.4414   -0.2912    1.1352 H   0  0  0  0  0  0
   13.3481   -2.6403    4.8497 H   0  0  0  0  0  0
   14.3165   -2.8359    3.3692 H   0  0  0  0  0  0
   14.2221   -1.2478    4.1675 H   0  0  0  0  0  0
   11.4420   -3.5208    3.7213 H   0  0  0  0  0  0
   10.8922   -2.7861    2.1961 H   0  0  0  0  0  0
   12.4084   -3.7174    2.2395 H   0  0  0  0  0  0
    9.2601    2.7392   -2.0053 H   0  0  0  0  0  0
   12.0503    2.7344   -1.2907 H   0  0  0  0  0  0
   10.1066    2.8608    2.5489 H   0  0  0  0  0  0
   11.9885    3.9896    0.9815 H   0  0  0  0  0  0
    5.6663   -1.1574   -1.0997 H   0  0  0  0  0  0
    6.1646   -1.8958    2.4197 H   0  0  0  0  0  0
    8.0332   -2.8024   -4.0474 H   0  0  0  0  0  0
   11.9339   -2.9473   -2.1988 H   0  0  0  0  0  0
    9.6864   -5.0412   -3.7523 H   0  0  0  0  0  0
    8.2867   -3.0136    1.6512 H   0  0  0  0  0  0
    6.9723   -4.1514    1.8685 H   0  0  0  0  0  0
    8.3196   -5.9196   -1.9416 H   0  0  0  0  0  0
    7.5955   -4.4121   -2.4355 H   0  0  0  0  0  0
    3.5192   -3.8103   -0.0887 H   0  0  0  0  0  0
   -0.5522   -2.8219   -0.9957 H   0  0  0  0  0  0
   -1.2328    2.7596    0.7660 H   0  0  0  0  0  0
   -2.2445    1.4328   -0.0148 H   0  0  0  0  0  0
   -0.0512   -6.0084   -1.9668 H   0  0  0  0  0  0
   -0.7236   -4.8594   -0.7854 H   0  0  0  0  0  0
   -0.2264   -4.2901   -2.3969 H   0  0  0  0  0  0
  1 40  1  0  0  0
  2 19  1  0  0  0
  2 22  1  0  0  0
  3 22  1  0  0  0
  3 25  1  0  0  0
  4 20  1  0  0  0
  4 61  1  0  0  0
  5 21  1  0  0  0
  5 62  1  0  0  0
  6 28  1  0  0  0
  6 35  1  0  0  0
  7 39  1  0  0  0
  7 63  1  0  0  0
  8 42  1  0  0  0
  8 50  1  0  0  0
  9 47  1  0  0  0
  9 49  1  0  0  0
 10 49  2  0  0  0
 11 50  2  0  0  0
 12 54  1  0  0  0
 12 58  1  0  0  0
 13 55  1  0  0  0
 13 60  1  0  0  0
 14 57  2  0  0  0
 15 18  1  0  0  0
 15 26  1  0  0  0
 15 27  1  0  0  0
 16 46  1  0  0  0
 16 64  1  0  0  0
 16 65  1  0  0  0
 17 52  1  0  0  0
 17 57  1  0  0  0
 17 66  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 67  1  0  0  0
 19 23  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 68  1  0  0  0
 21 22  1  0  0  0
 21 69  1  0  0  0
 22 70  1  0  0  0
 23 71  1  0  0  0
 23 72  1  0  0  0
 23 73  1  0  0  0
 24 74  1  0  0  0
 24 75  1  0  0  0
 24 76  1  0  0  0
 25 28  1  0  0  0
 25 29  1  0  0  0
 25 30  1  0  0  0
 26 77  1  0  0  0
 26 78  1  0  0  0
 26 79  1  0  0  0
 27 80  1  0  0  0
 27 81  1  0  0  0
 27 82  1  0  0  0
 28 33  1  0  0  0
 28 83  1  0  0  0
 29 31  2  0  0  0
 29 34  1  0  0  0
 30 32  2  0  0  0
 30 84  1  0  0  0
 31 32  1  0  0  0
 31 85  1  0  0  0
 32 86  1  0  0  0
 33 36  3  0  0  0
 34 37  3  0  0  0
 35 39  2  0  0  0
 35 40  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 38 41  2  0  0  0
 38 42  1  0  0  0
 39 44  1  0  0  0
 40 45  2  0  0  0
 41 87  1  0  0  0
 42 47  1  0  0  0
 42 88  1  0  0  0
 43 44  2  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 44 89  1  0  0  0
 45 90  1  0  0  0
 46 48  1  0  0  0
 46 91  1  0  0  0
 47 92  1  0  0  0
 47 93  1  0  0  0
 48 49  1  0  0  0
 48 94  1  0  0  0
 48 95  1  0  0  0
 50 51  1  0  0  0
 51 52  2  0  0  0
 51 53  1  0  0  0
 52 54  1  0  0  0
 53 55  2  0  0  0
 53 96  1  0  0  0
 54 56  2  0  0  0
 55 56  1  0  0  0
 56 97  1  0  0  0
 57 58  1  0  0  0
 58 59  2  0  0  0
 59 98  1  0  0  0
 59 99  1  0  0  0
 60100  1  0  0  0
 60101  1  0  0  0
 60102  1  0  0  0
M  END
> <s_m_entry_id>
79

> <s_m_entry_name>
Lidamycin.1

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
Lidamycin.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CID>
9962646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1970

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAEAAAAAAAAAAAAAAAAAQAAAAA8aIEAAAAAAECxQAAAHgIQCAAADH7xmCcyzoPABgDIEiXSWAqCCAAlJUAIiIFPz8gfNzvHt5+neavn1BXf+cf6+L2OIEABKQACWABAgAJSAASwAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,7S,12R,13E,20R)-7-amino-4-chloro-20-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] 7-methoxy-2-methylene-3-oxo-4H-1,4-benzoxazine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-2-methylene-3-oxo-4H-1,4-benzoxazine-5-carboxylic acid [(1R,7S,12R,13E,20R)-7-amino-4-chloro-20-[[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyl-2-oxanyl]oxy]-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,7<I>S</I>,12<I>R</I>,13<I>E</I>,20<I>R</I>)-7-amino-4-chloro-20-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.2<SUP>3,6</SUP>.0<SUP>16,20</SUP>]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] 7-methoxy-2-methylidene-3-oxo-4<I>H</I>-1,4-benzoxazine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(1R,7S,12R,13E,20R)-7-amino-4-chloro-20-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,7S,12R,13E,20R)-7-azanyl-4-chloranyl-20-[(2S,3R,4R,5S)-5-(dimethylamino)-6,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-25-oxidanyl-9-oxidanylidene-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] 7-methoxy-2-methylidene-3-oxidanylidene-4H-1,4-benzoxazine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-keto-7-methoxy-2-methylene-4H-1,4-benzoxazine-5-carboxylic acid [(1R,7S,12R,13E,20R)-7-amino-4-chloro-20-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-25-hydroxy-9-keto-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/b22-9+/t28-,31-,32+,35-,36+,38-,41-,43+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DGGZCXUXASNDAC-QQNGCVSVSA-N

> <PUBCHEM_EXACT_MASS>
843.2406161

> <PUBCHEM_MOLECULAR_FORMULA>
C43H42ClN3O13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(C(C(O1)OC23C=CC=C2C#CC4=CC#CC3OC5=C(C=C(C=C5Cl)C(CC(=O)OCC4OC(=O)C6=C7C(=CC(=C6)OC)OC(=C)C(=O)N7)N)O)O)O)N(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2C#C/C/4=C\C#C[C@H]3OC5=C(C=C(C=C5Cl)[C@H](CC(=O)OC[C@@H]4OC(=O)C6=C7C(=CC(=C6)OC)OC(=C)C(=O)N7)N)O)O)O)N(C)C)C

> <PUBCHEM_CACTVS_TPSA>
218

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
843.2406161

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
60

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
18  15  6
46  16  6
28  79  6
22  3  5
25  3  6
35  39  8
35  40  8
39  44  8
20  4  6
40  45  8
43  44  8
43  45  8
21  5  6
51  52  8
51  53  8
52  54  8
53  55  8
54  56  8
55  56  8
42  8  5

> <PUBCHEM_MOLECULAR_WEIGHT>
844.3

> <PUBCHEM_XLOGP3_AA>
2

$$$$
