Cytorhodin S
                    3D
 Structure written by MMmdl.
131139  0  0  1  0            999 V2000
   12.5322    0.4996    0.0000 O   0  0  0  0  0  0
    9.0681   -1.5004    0.0000 O   0  0  0  0  0  0
   16.0795   -1.4941    0.0000 O   0  0  0  0  0  0
   10.8001    0.4996    0.0000 O   0  0  0  0  0  0
    5.5379   -1.4898    0.0000 O   0  0  0  0  0  0
    8.1980    0.0413    0.0000 O   0  0  0  0  0  0
    5.5302    0.5102    0.0000 O   0  0  0  0  0  0
   14.8236   -2.4106    0.0000 O   0  0  0  0  0  0
   16.9800   -2.9736    0.0000 O   0  0  0  0  0  0
    3.7701    0.5380    0.0000 O   0  0  0  0  0  0
   16.9060    0.0470    0.0000 O   0  0  0  0  0  0
   13.4190    2.0068    0.0000 O   0  0  0  0  0  0
   16.1720   -5.4930    0.0000 O   0  0  0  0  0  0
    2.0079   -1.5276    0.0000 O   0  0  0  0  0  0
   17.7928    1.5543    0.0000 O   0  0  0  0  0  0
   14.2455    3.5480    0.0000 O   0  0  0  0  0  0
   15.1081    5.1707    0.0000 O   0  0  0  0  0  0
   10.8001   -2.5004    0.0000 N   0  0  0  0  0  0
   14.4173   -4.5333    0.0000 N   0  0  0  0  0  0
   14.3103   -1.5523    0.0000 C   0  0  1  0  0  0
   15.2022   -1.0142    0.0000 C   0  0  1  0  0  0
   13.4022   -1.0420    0.0000 C   0  0  0  0  0  0
   13.3982   -0.0004    0.0000 C   0  0  1  0  0  0
    9.9341   -1.0004    0.0000 C   0  0  3  0  0  0
   10.8001   -1.5004    0.0000 C   0  0  3  0  0  0
    6.4020   -0.9865    0.0000 C   0  0  3  0  0  0
    6.3981    0.0135    0.0000 C   0  0  3  0  0  0
   15.1741    0.0270    0.0000 C   0  0  0  0  0  0
   14.3023    0.5170    0.0000 C   0  0  0  0  0  0
   11.6662   -1.0004    0.0000 C   0  0  0  0  0  0
   11.6662   -0.0004    0.0000 C   0  0  3  0  0  0
    9.9341   -0.0004    0.0000 C   0  0  3  0  0  0
    7.2980   -1.5177    0.0000 C   0  0  0  0  0  0
    8.2021   -1.0004    0.0000 C   0  0  3  0  0  0
   13.8237   -2.4260    0.0000 C   0  0  0  0  0  0
    7.2900    0.5516    0.0000 C   0  0  3  0  0  0
    4.6700   -0.9932    0.0000 C   0  0  3  0  0  0
    4.6661    0.0068    0.0000 C   0  0  3  0  0  0
   16.1026   -2.4938    0.0000 C   0  0  3  0  0  0
   15.2484   -3.0137    0.0000 C   0  0  0  0  0  0
   15.2715   -4.0134    0.0000 C   0  0  3  0  0  0
   16.0342    0.5370    0.0000 C   0  0  0  0  0  0
   14.2907    1.5169    0.0000 C   0  0  0  0  0  0
    3.7781   -1.5313    0.0000 C   0  0  0  0  0  0
   16.1489   -4.4933    0.0000 C   0  0  3  0  0  0
    9.0681    0.4996    0.0000 C   0  0  0  0  0  0
   17.0031   -3.9734    0.0000 C   0  0  3  0  0  0
   16.0227    1.5369    0.0000 C   0  0  0  0  0  0
   15.1509    2.0269    0.0000 C   0  0  0  0  0  0
    7.2746    1.5515    0.0000 C   0  0  0  0  0  0
   12.8238   -2.4414    0.0000 C   0  0  0  0  0  0
    2.8660    0.0207    0.0000 C   0  0  3  0  0  0
    2.8700   -1.0209    0.0000 C   0  0  0  0  0  0
   11.6662   -3.0004    0.0000 C   0  0  0  0  0  0
    9.9341   -3.0004    0.0000 C   0  0  0  0  0  0
   16.9268    2.0543    0.0000 C   0  0  0  0  0  0
   15.1228    3.0681    0.0000 C   0  0  0  0  0  0
   17.8805   -4.4532    0.0000 C   0  0  0  0  0  0
    2.0000    0.5207    0.0000 C   0  0  0  0  0  0
   16.0147    3.6062    0.0000 C   0  0  0  0  0  0
   16.9227    3.0959    0.0000 C   0  0  0  0  0  0
   14.4404   -5.5331    0.0000 C   0  0  0  0  0  0
   13.5399   -4.0535    0.0000 C   0  0  0  0  0  0
   15.9854    4.6908    0.0000 C   0  0  0  0  0  0
   17.8645    3.6348    0.0000 C   0  0  0  0  0  0
   16.9144    5.2513    0.0000 C   0  0  0  0  0  0
   17.8603    4.7197    0.0000 C   0  0  0  0  0  0
   15.7312   -0.6909    0.0000 H   0  0  0  0  0  0
   12.7910   -0.9383    0.0000 H   0  0  0  0  0  0
   13.1954   -1.6265    0.0000 H   0  0  0  0  0  0
   13.3994    0.6196    0.0000 H   0  0  0  0  0  0
    9.9341   -1.6204    0.0000 H   0  0  0  0  0  0
   11.3371   -1.8104    0.0000 H   0  0  0  0  0  0
    6.3996   -1.6065    0.0000 H   0  0  0  0  0  0
    6.3910    0.6335    0.0000 H   0  0  0  0  0  0
   11.8782   -1.5830    0.0000 H   0  0  0  0  0  0
   12.2768   -0.8927    0.0000 H   0  0  0  0  0  0
   12.2031   -0.3104    0.0000 H   0  0  0  0  0  0
    9.9341    0.6196    0.0000 H   0  0  0  0  0  0
    6.8952   -1.9890    0.0000 H   0  0  0  0  0  0
    7.6935   -1.9952    0.0000 H   0  0  0  0  0  0
    8.2009   -1.6204    0.0000 H   0  0  0  0  0  0
   13.7255   -3.0381    0.0000 H   0  0  0  0  0  0
   14.4095   -2.6290    0.0000 H   0  0  0  0  0  0
    7.8227    0.8688    0.0000 H   0  0  0  0  0  0
    4.6771   -1.6131    0.0000 H   0  0  0  0  0  0
    4.6685    0.6268    0.0000 H   0  0  0  0  0  0
   15.5587   -2.1963    0.0000 H   0  0  0  0  0  0
   15.0229   -2.4362    0.0000 H   0  0  0  0  0  0
   14.6405   -3.1355    0.0000 H   0  0  0  0  0  0
   15.2859   -4.6333    0.0000 H   0  0  0  0  0  0
    3.3863   -2.0118    0.0000 H   0  0  0  0  0  0
    4.1845   -1.9995    0.0000 H   0  0  0  0  0  0
   14.5219   -2.9522    0.0000 H   0  0  0  0  0  0
   16.6928   -4.7908    0.0000 H   0  0  0  0  0  0
    9.3781    1.0366    0.0000 H   0  0  0  0  0  0
    8.5312    0.8096    0.0000 H   0  0  0  0  0  0
    8.7581   -0.0373    0.0000 H   0  0  0  0  0  0
   17.5327   -3.6510    0.0000 H   0  0  0  0  0  0
    7.8945    1.5610    0.0000 H   0  0  0  0  0  0
    7.2650    2.1714    0.0000 H   0  0  0  0  0  0
    6.6547    1.5419    0.0000 H   0  0  0  0  0  0
   12.8142   -1.8215    0.0000 H   0  0  0  0  0  0
   12.2039   -2.4510    0.0000 H   0  0  0  0  0  0
   12.8334   -3.0613    0.0000 H   0  0  0  0  0  0
    2.8672    0.6407    0.0000 H   0  0  0  0  0  0
   11.3562   -3.5373    0.0000 H   0  0  0  0  0  0
   12.2031   -3.3104    0.0000 H   0  0  0  0  0  0
   11.9762   -2.4634    0.0000 H   0  0  0  0  0  0
    9.6241   -2.4634    0.0000 H   0  0  0  0  0  0
    9.3972   -3.3104    0.0000 H   0  0  0  0  0  0
   10.2441   -3.5373    0.0000 H   0  0  0  0  0  0
   17.5830   -4.9972    0.0000 H   0  0  0  0  0  0
   18.4244   -4.7507    0.0000 H   0  0  0  0  0  0
   18.1780   -3.9093    0.0000 H   0  0  0  0  0  0
   17.4393    0.3632    0.0000 H   0  0  0  0  0  0
   13.4118    2.6268    0.0000 H   0  0  0  0  0  0
    2.3100    1.0576    0.0000 H   0  0  0  0  0  0
    1.4631    0.8307    0.0000 H   0  0  0  0  0  0
    1.6900   -0.0162    0.0000 H   0  0  0  0  0  0
   16.7160   -5.7905    0.0000 H   0  0  0  0  0  0
   13.8206   -5.5474    0.0000 H   0  0  0  0  0  0
   14.4548   -6.1529    0.0000 H   0  0  0  0  0  0
   15.0603   -5.5187    0.0000 H   0  0  0  0  0  0
   13.8374   -3.5095    0.0000 H   0  0  0  0  0  0
   12.9960   -3.7560    0.0000 H   0  0  0  0  0  0
   13.2424   -4.5974    0.0000 H   0  0  0  0  0  0
   18.4014    3.3248    0.0000 H   0  0  0  0  0  0
   16.9049    5.8713    0.0000 H   0  0  0  0  0  0
   18.3948    5.0339    0.0000 H   0  0  0  0  0  0
   15.0937    5.7905    0.0000 H   0  0  0  0  0  0
  1 23  1  0  0  0
  1 31  1  0  0  0
  2 24  1  0  0  0
  2 34  1  0  0  0
  3 21  1  0  0  0
  3 39  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 26  1  0  0  0
  5 37  1  0  0  0
  6 34  1  0  0  0
  6 36  1  0  0  0
  7 27  1  0  0  0
  7 38  1  0  0  0
  8 20  1  0  0  0
  8 94  1  0  0  0
  9 39  1  0  0  0
  9 47  1  0  0  0
 10 38  1  0  0  0
 10 52  1  0  0  0
 11 42  1  0  0  0
 11116  1  0  0  0
 12 43  1  0  0  0
 12117  1  0  0  0
 13 45  1  0  0  0
 13121  1  0  0  0
 14 53  2  0  0  0
 15 56  2  0  0  0
 16 57  2  0  0  0
 17 64  1  0  0  0
 17131  1  0  0  0
 18 25  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 41  1  0  0  0
 19 62  1  0  0  0
 19 63  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 35  1  0  0  0
 21 28  1  0  0  0
 21 68  1  0  0  0
 22 23  1  0  0  0
 22 69  1  0  0  0
 22 70  1  0  0  0
 23 29  1  0  0  0
 23 71  1  0  0  0
 24 25  1  0  0  0
 24 32  1  0  0  0
 24 72  1  0  0  0
 25 30  1  0  0  0
 25 73  1  0  0  0
 26 27  1  0  0  0
 26 33  1  0  0  0
 26 74  1  0  0  0
 27 36  1  0  0  0
 27 75  1  0  0  0
 28 29  2  0  0  0
 28 42  1  0  0  0
 29 43  1  0  0  0
 30 31  1  0  0  0
 30 76  1  0  0  0
 30 77  1  0  0  0
 31 78  1  0  0  0
 32 46  1  0  0  0
 32 79  1  0  0  0
 33 34  1  0  0  0
 33 80  1  0  0  0
 33 81  1  0  0  0
 34 82  1  0  0  0
 35 51  1  0  0  0
 35 83  1  0  0  0
 35 84  1  0  0  0
 36 50  1  0  0  0
 36 85  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 86  1  0  0  0
 38 87  1  0  0  0
 39 40  1  0  0  0
 39 88  1  0  0  0
 40 41  1  0  0  0
 40 89  1  0  0  0
 40 90  1  0  0  0
 41 45  1  0  0  0
 41 91  1  0  0  0
 42 48  2  0  0  0
 43 49  2  0  0  0
 44 53  1  0  0  0
 44 92  1  0  0  0
 44 93  1  0  0  0
 45 47  1  0  0  0
 45 95  1  0  0  0
 46 96  1  0  0  0
 46 97  1  0  0  0
 46 98  1  0  0  0
 47 58  1  0  0  0
 47 99  1  0  0  0
 48 49  1  0  0  0
 48 56  1  0  0  0
 49 57  1  0  0  0
 50100  1  0  0  0
 50101  1  0  0  0
 50102  1  0  0  0
 51103  1  0  0  0
 51104  1  0  0  0
 51105  1  0  0  0
 52 53  1  0  0  0
 52 59  1  0  0  0
 52106  1  0  0  0
 54107  1  0  0  0
 54108  1  0  0  0
 54109  1  0  0  0
 55110  1  0  0  0
 55111  1  0  0  0
 55112  1  0  0  0
 56 61  1  0  0  0
 57 60  1  0  0  0
 58113  1  0  0  0
 58114  1  0  0  0
 58115  1  0  0  0
 59118  1  0  0  0
 59119  1  0  0  0
 59120  1  0  0  0
 60 61  2  0  0  0
 60 64  1  0  0  0
 61 65  1  0  0  0
 62122  1  0  0  0
 62123  1  0  0  0
 62124  1  0  0  0
 63125  1  0  0  0
 63126  1  0  0  0
 63127  1  0  0  0
 64 66  2  0  0  0
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 65128  1  0  0  0
 66 67  1  0  0  0
 66129  1  0  0  0
 67130  1  0  0  0
M  END
> <s_m_entry_id>
62

> <s_m_entry_name>
Cytorhodin S.1

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
Cytorhodin S.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CID>
24201964

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1810

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiQAAAAADRQAAAHgAACAAADHzxmAcyDoMABgCIAqBSAAICAAAkIAAIiAFOCMgbNzaCtR6ncUAn4BEfuYfL7PzOwQADAAAYAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7S,9R,10R)-7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyl-tetrahydropyran-2-yl]oxy-10-[4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(7S,9R,10R)-7-[[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyl-2-oxanyl]oxy]-10-[[4-(dimethylamino)-5-hydroxy-6-methyl-2-oxanyl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>S</I>,9<I>R</I>,10<I>R</I>)-7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0<SUP>3,8</SUP>]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7<I>H</I>-tetracene-5,12-dione

> <PUBCHEM_IUPAC_NAME>
(7S,9R,10R)-7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7S,9R,10R)-7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxidanylidene-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyl-oxan-2-yl]oxy-10-[4-(dimethylamino)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrakis(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7S,9R,10R)-10-[4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-7-[4-(dimethylamino)-5-[(6-keto-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19?,20?,21?,22?,24?,25?,28?,29?,30-,31?,32?,33?,39?,44?,45?,46+,47?,48+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JXVAMODRWBNUSF-ARKDLYCXSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
940.42049858

> <PUBCHEM_MOLECULAR_FORMULA>
C48H64N2O17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CC(C2=C(C1OC3CC(C(C(O3)C)O)N(C)C)C(=C4C(=C2O)C(=O)C5=C(C4=O)C=CC=C5O)O)OC6CC(C(C(O6)C)OC7CC8C(C(O7)C)OC9C(O8)CC(=O)C(O9)C)N(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@]1(C[C@@H](C2=C([C@H]1OC3CC(C(C(O3)C)O)N(C)C)C(=C4C(=C2O)C(=O)C5=C(C4=O)C=CC=C5O)O)OC6CC(C(C(O6)C)OC7CC8C(C(O7)C)OC9C(O8)CC(=O)C(O9)C)N(C)C)O

> <PUBCHEM_CACTVS_TPSA>
242

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
940.42049858

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
67

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
15

> <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>
23  1  6
31  1  3
38  10  3
45  13  3
25  18  3
41  19  3
24  2  3
34  2  3
26  33  3
28  29  8
28  42  8
29  43  8
21  3  5
39  3  3
32  46  3
36  50  3
37  44  3
42  48  8
43  49  8
47  58  3
48  49  8
52  59  3
60  61  8
60  64  8
61  65  8
64  66  8
65  67  8
66  67  8
27  7  3
20  8  6

> <PUBCHEM_MOLECULAR_WEIGHT>
941

$$$$
