441289
 OpenBabel05082101102D

101106  0  0  1  0  0  0  0  0999 V2000
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    3.4738   -2.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4774    2.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -3.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    0.3028    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4899   -0.1579    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8668   -0.1972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0008   -0.6972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.8668    0.8028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2248   -0.7041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2168   -1.7456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3967    0.3028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8131    1.1075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8131   -0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0169   -1.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -0.6679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2813   -2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8668    1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -1.7529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2325    0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2627   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967   -0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1287    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2627    1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1287    1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4559    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -3.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8709    0.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -2.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7829    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4256    1.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5620   -1.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3504   -0.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    1.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3994    1.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    1.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8066   -1.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6125    0.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8642   -0.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1846    1.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7861    1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4336   -0.8732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    0.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4712   -1.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7393    1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3408    1.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    1.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    2.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    1.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9299    1.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 38  2  0  0  0  0
  4 39  2  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
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  7  8  1  0  0  0  0
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 14  1  1  0  0  0  0
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 19 21  1  0  0  0  0
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 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
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 21 24  1  0  0  0  0
 21 60  1  6  0  0  0
 22 24  1  0  0  0  0
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 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24  2  1  0  0  0  0
 24 66  1  1  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 31  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 32  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 35  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 36  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 34  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 34  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 37  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 37  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
441289

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1000

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAYAAAAA8eMECAAAAAGDAAAAAHgAAAAAADzzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAACAAIAgAAHAAAEAACQAAGQ0PIPgAAAAAAAAADQAAaAACAgAKAADAgAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methyl-1-piperidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>S</I>,5<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>S</I>,14<I>S</I>,16<I>S</I>,17<I>R</I>)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
GVEAYVLWDAFXET-XGHATYIMSA-N

>  <PUBCHEM_XLOGP3_AA>
6.6

>  <PUBCHEM_EXACT_MASS>
572.455308

>  <PUBCHEM_MOLECULAR_FORMULA>
C35H60N2O4+2

>  <PUBCHEM_MOLECULAR_WEIGHT>
572.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
572.455308

>  <PUBCHEM_TOTAL_CHARGE>
2

>  <PUBCHEM_HEAVY_ATOM_COUNT>
41

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <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>
14  1  5
10  23  5
11  25  5
12  45  6
13  46  6
24  2  6
21  60  6
7  42  6
8  43  5
9  44  6

$$$$
