156619867
  -OEChem-04282423532D

 76 79  0     1  0  0  0  0  0999 V2000
    2.9442   -0.9170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775    0.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077   -3.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454    2.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    2.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -3.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4435    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115    2.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -1.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3903    3.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0  0  0  0
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 15  4  1  1  0  0  0
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 21  5  1  1  0  0  0
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 22  6  1  6  0  0  0
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 29 63  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
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 37 70  1  0  0  0  0
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 39 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156619867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
993

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAEAAAAAAAAAAAAEgAAAAAAAAA8QAAAAAAAAAABAAAAHgIQCAAADV6hmCYyzoPABgCIAiVSWACCCAAhJkAIiAEOb4kPNjfFs5vPcChn9hnb6Af6/P/OBAABQgAACBAIAAKEAAAQIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,3R,5S,6S,16Z,18Z,20R,21S)-11-chloro-6,21-dihydroxy-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-pentaene-8,23-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,3R,5S,6S,16Z,18Z,20R,21S)-11-chloro-6,21-dihydroxy-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-pentaene-8,23-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,3<I>R</I>,5<I>S</I>,6<I>S</I>,16<I>Z</I>,18<I>Z</I>,20<I>R</I>,21<I>S</I>)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-pentaene-8,23-dione

> <PUBCHEM_IUPAC_NAME>
(1S,2S,3R,5S,6S,16Z,18Z,20R,21S)-11-chloro-6,21-dihydroxy-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-pentaene-8,23-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,3R,5S,6S,16Z,18Z,20R,21S)-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-6,21-bis(oxidanyl)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,3R,5S,6S,16Z,18Z,20R,21S)-11-chloro-6,21-dihydroxy-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-pentaene-8,23-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7-,15-8-/t16-,20-,21-,22+,25+,27-,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QWPXBEHQFHACTK-FTDSKRPDSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
564.2238438

> <PUBCHEM_MOLECULAR_FORMULA>
C28H37ClN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
565.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)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)O)C)\C)OC)(NC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.2238438

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12  17  6
13  40  6
14  19  6
16  43  5
26  30  8
26  31  8
30  33  8
31  36  8
33  37  8
36  37  8
15  4  5
21  5  5
22  6  6

$$$$
