27350
 OpenBabel05082101102D

103106  0  0  1  0  0  0  0  0999 V2000
    5.8561    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    5.8561    2.5331    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.6032   11.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    7.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569   11.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    5.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8762    9.6534    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9694    9.1926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3464    9.1534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4803    8.6534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6143    9.1534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3464   10.1534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7043    8.6465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6963    7.6049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8762    9.6534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2926   10.4581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2926    8.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143   10.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   10.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    7.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    9.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    7.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    8.6826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7609    7.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464   11.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    7.5977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7120    9.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7422    9.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8762   10.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3762    8.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   10.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    9.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    9.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7422   11.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082   10.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   10.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   10.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895   10.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354   12.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494    6.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461   13.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4363    8.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    8.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504    9.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    6.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624   10.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051   10.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0416    8.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300    8.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023   10.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   10.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789   11.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818   11.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    7.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056    7.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    9.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    9.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    6.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993    6.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    9.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    6.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    6.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664   11.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464   11.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7264   11.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    7.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    9.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   10.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    9.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437    8.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408    8.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6642   11.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2656   10.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393    9.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662    8.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9131    8.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    9.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589   10.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    8.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    8.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8203    9.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2188    9.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408   11.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437   11.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    8.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    7.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    8.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2188   10.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8203   11.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   11.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   11.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   10.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   11.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   11.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354   12.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4387   13.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568   13.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    6.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    5.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    5.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 40  2  0  0  0  0
  6 41  2  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 23  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 44  1  6  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 45  1  1  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 46  1  6  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 25  1  1  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 27  1  1  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 47  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  6  0  0  0
 16  3  1  0  0  0  0
 16 49  1  6  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 26  1  0  0  0  0
 23 62  1  6  0  0  0
 24 26  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26  4  1  0  0  0  0
 26 68  1  1  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 33  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 34  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 37  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 38  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 36  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 36  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 37 39  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 38 39  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 98  1  0  0  0  0
 42 99  1  0  0  0  0
 42100  1  0  0  0  0
 43101  1  0  0  0  0
 43102  1  0  0  0  0
 43103  1  0  0  0  0
M  CHG  4   1  -1   2  -1   7   1   8   1
M  END
>  <PUBCHEM_COMPOUND_CID>
27350

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1000

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAGAAAAAAAAAAAAAAAAYAAAAA8eMECAAAAAGDAAAAAHgAAAAAADzzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAACAAIAgAAHAAAEAACQAAGQ0PIPgAAAAAAAAADQAAaAACAgAKAADAgAAA==

>  <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;dibromide

>  <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;dibromide

>  <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;dibromide

>  <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;dibromide

>  <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;dibromide

>  <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;dibromide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H60N2O4.2BrH/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;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
NPIJXCQZLFKBMV-YTGGZNJNSA-L

>  <PUBCHEM_EXACT_MASS>
732.28993

>  <PUBCHEM_MOLECULAR_FORMULA>
C35H60Br2N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
732.7

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

>  <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.[Br-].[Br-]

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
730.29198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
43

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  45  5
11  46  6
12  25  5
13  27  5
14  47  6
15  48  6
23  62  6
16  3  5
26  4  6
9  44  6

$$$$
