442840
  -OEChem-04232402502D

 48 51  0     1  0  0  0  0  0999 V2000
    6.1528    2.5384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -1.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958    2.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2969   -1.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -1.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692   -2.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    1.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350   -0.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7044    0.5677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3654    0.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0217    1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    1.5439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3618    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396   -1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -0.4086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6762    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   -1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7091   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2914   -1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -2.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865    2.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    1.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    1.6087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884    1.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -1.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -1.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    1.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   -0.4411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    1.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    2.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    0.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355   -1.8016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    0.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -0.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3563   -1.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9080   -1.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -2.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -2.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -2.3806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
 16  2  1  1  0  0  0
  2 39  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  7 20  2  0  0  0  0
 10  8  1  1  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  1  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  6  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAeIEAAAgAAAAAAAWAEAAAAAAHgIQCAAADp/hgEYCAALABgCIAKBSAAKACAAgIAAACIFIAkgDFBYBgQQFUAAEsACbEQO+////gAAAAAAAAAAAAAAAAAAAATABCYAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-spiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4&apos;<I>S</I>,6<I>S</I>,10<I>R</I>,11<I>S</I>)-11-chloro-4&apos;-hydroxy-3&apos;,4,5-trimethoxyspiro[7-azatricyclo[4.3.3.0<SUP>1,6</SUP>]dodec-4-ene-10,5&apos;-cyclopent-2-ene]-1&apos;,3-dione

> <PUBCHEM_IUPAC_NAME>
(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4'S,6S,10R,11S)-11-chloranyl-3',4,5-trimethoxy-4'-oxidanyl-spiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-spiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/t11-,14+,16+,17+,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SBALNGLYQFMKPR-NQTWQHAWSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
383.1135651

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22ClNO6

> <PUBCHEM_MOLECULAR_WEIGHT>
383.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=O)C2(C1O)C(CC34C2(CCN3)CC(=O)C(=C4OC)OC)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](C[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)Cl

> <PUBCHEM_CACTVS_TPSA>
94.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.1135651

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
13  1  6
11  19  6
16  2  5
10  8  5
9  14  5

$$$$
