NMPC 1437-Prosopilosidine (Prosopilosidine)
 OpenBabel01112406513D

118120  0  0  1  0  0  0  0  0999 V2000
    0.9909    0.1301    0.0068 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  -18.2875   11.1997   32.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417   12.9685   10.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3682   12.7571   31.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3256   11.2370   13.9916 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0510   18.1451   20.1850 N   0  3  0  0  0  0  0  0  0  0  0  0
  -17.2186   13.0297   30.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0597   10.6059   14.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
  -18.6213   12.4269   30.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230   11.4516   14.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2544   11.3317   31.5321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3250   11.7174   12.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.6447   10.6774   31.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1081   12.6171   12.2713 C   0  0  1  0  0  0  0  0  0  0  0  0
  -18.5455   10.9335   30.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   11.8906   12.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2691   14.5552   29.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   10.2337   15.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8816   15.1543   29.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7282   11.3617   16.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3569   10.6137   30.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6404   12.4787   12.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1996   14.5567   28.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6767   12.5586   16.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0271   14.7344   27.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1038   12.1686   17.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8257   18.7240   21.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2609   16.2068   26.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7480   19.7246   20.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2117   11.8228   18.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7643   18.3028   22.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3347   18.6222   18.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3804   19.7110   19.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9570   16.9816   26.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7242   18.8084   23.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026   12.9853   19.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0932   16.3976   25.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9882   17.9367   23.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1956   16.5850   21.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7530   16.4934   24.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6161   14.2465   19.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2168   17.1402   20.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5759   15.2421   22.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9010   17.2449   22.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0797   14.0825   19.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2592   14.0767   21.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7683   12.5834   29.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    9.6602   13.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2049   12.9524   30.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1592   12.5553   29.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838   12.3596   14.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   10.8796   14.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7427   11.2880   32.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3312   10.8508   11.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5357    9.6003   31.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1641   13.5482   12.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5575   10.5618   30.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1594   10.3895   29.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529   12.5481   12.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776   11.0261   11.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9613   14.8095   29.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6821   15.0319   30.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148    9.4444   16.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0195    9.7664   16.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6964   13.2803   32.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5794   11.9978   14.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9767   16.2413   29.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2258   15.0077   30.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7038   11.7138   16.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090   10.9387   17.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3770   11.1014   30.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1889    9.5770   30.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7808   10.5936   29.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6231   13.4665   12.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8274   12.6240   11.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5005   11.9302   12.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2079   15.0078   28.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9947   13.4913   28.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6707   13.0386   15.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2862   13.3440   17.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5269   14.2161   26.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9957   14.2322   27.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4632   11.3164   16.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7885   12.9822   16.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3038   12.1663   32.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249   13.2262   10.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8818   16.2665   25.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8473   16.6984   27.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6042   20.7139   20.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7931   19.4180   20.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5913   10.9528   18.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2374   11.5117   18.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4093   18.9952   18.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7307   17.7747   18.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9795   20.6836   18.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2637   19.5310   18.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1860   18.0322   26.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3744   16.9966   27.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0089   19.8417   23.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2246   18.8603   24.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7376   13.2128   19.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9066   12.6841   20.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1307   16.9133   25.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8446   15.3501   25.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.7113   15.9631   24.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5722   14.5296   18.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4966   15.2741   21.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6829   15.0309   23.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8509   16.8519   23.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5061   13.1629   19.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6878   14.8718   19.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8650   13.1322   21.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3341   14.0661   21.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 85  1  0  0  0  0
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  4  7  1  0  0  0  0
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 37103  1  0  0  0  0
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 40107  1  0  0  0  0
 40108  1  0  0  0  0
 41 45  1  0  0  0  0
 41109  1  0  0  0  0
 41110  1  0  0  0  0
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 43112  1  0  0  0  0
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 44114  1  0  0  0  0
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 45116  1  0  0  0  0
 46117  1  0  0  0  0
 46118  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
49860127

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
751

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAEAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAFgBgAAAHgAQCAAADDzhngY+gJPMEgCgAzRnRACCgCAxACAA2KA4RJgKMOLAkZGEYAhkkADYyAewwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,6R)-6-[10-[8-[10-[(2R,5S,6R)-5-hydroxy-6-methyl-2-piperidyl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methyl-piperidin-3-ol;chloride

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,6R)-6-[10-[8-[10-[(2R,5S,6R)-5-hydroxy-6-methyl-2-piperidinyl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methyl-3-piperidinol;chloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,6<I>R</I>)-6-[10-[8-[10-[(2<I>R</I>,5<I>S</I>,6<I>R</I>)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1<I>H</I>-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol;chloride

>  <PUBCHEM_IUPAC_NAME>
(2S,3R,6R)-6-[10-[8-[10-[(2R,5S,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol;chloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,6R)-2-methyl-6-[10-[8-[10-[(2R,5S,6R)-6-methyl-5-oxidanyl-piperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]piperidin-3-ol;chloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,6R)-6-[10-[8-[10-[(2R,5S,6R)-5-hydroxy-6-methyl-2-piperidyl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methyl-piperidin-3-ol;chloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H72N3O2.ClH/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37;/h30-33,36-37,39-42,44-45H,3-29H2,1-2H3;1H/q+1;/p-1/t32-,33+,36+,37+,39+,40-;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZHYHXGNYAUJLON-JXPJECMRSA-M

>  <PUBCHEM_EXACT_MASS>
661.5313062

>  <PUBCHEM_MOLECULAR_FORMULA>
C40H72ClN3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
662.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CCC(N1)CCCCCCCCCCC2=CC(=C3CCC[N+]3=C2)CCCCCCCCCCC4CCC(C(N4)C)O)O.[Cl-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H](CC[C@H](N1)CCCCCCCCCCC2=CC(=C3CCC[N+]3=C2)CCCCCCCCCC[C@@H]4CC[C@@H]([C@H](N4)C)O)O.[Cl-]

>  <PUBCHEM_CACTVS_TPSA>
68.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
661.5313062

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
46

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  21  6
12  22  5
13  2  5
27  31  8
14  3  6
31  44  8
39  42  8
39  44  8
6  27  8
6  42  8
7  17  5
8  18  5

$$$$
