32681
 OpenBabel05082101102D

 88 93  0  0  1  0  0  0  0  0999 V2000
   10.9540   -2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7071    1.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9554    1.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2483   -1.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5808   -0.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152    2.1163    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1621    0.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698    0.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9668    0.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2526    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5891   -0.8837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9460    1.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6372    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0314    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6486   -1.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3746   -0.3112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9679    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313   -2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0198    0.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6650    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6440    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9566   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3102    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2892    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9356   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6018    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6427    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5820   -2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2470    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937   -0.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5282    1.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6376    0.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2246   -0.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7750   -1.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724    0.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2503    2.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    2.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6444    0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2548   -1.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5673   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9201    3.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278    3.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5602    3.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    3.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611    0.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8001   -2.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5372   -2.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0625   -1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    3.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    0.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    3.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0758   -2.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -3.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877   -3.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1926   -0.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4712    1.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    3.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    3.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    2.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5436   -0.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1164    1.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2317    2.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4489    3.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0538    2.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1197   -1.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1689   -2.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443   -2.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094    0.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6601    1.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7847    1.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 34  1  0  0  0  0
  4 25  2  0  0  0  0
  5 30  2  0  0  0  0
  6 33  1  0  0  0  0
  6 37  1  0  0  0  0
  7 41  1  0  0  0  0
  7 44  1  0  0  0  0
  8 42  1  0  0  0  0
  8 45  1  0  0  0  0
  9 43  1  0  0  0  0
  9 46  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 11 63  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 47  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 48  1  6  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 15 51  1  6  0  0  0
 16 21  1  0  0  0  0
 16 52  1  1  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19  1  1  0  0  0  0
 19 20  1  0  0  0  0
 19 57  1  1  0  0  0
 20  2  1  0  0  0  0
 20 58  1  6  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 32  2  0  0  0  0
 29 67  1  0  0  0  0
 30 35  1  0  0  0  0
 31 33  2  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 36  2  3  0  0  0
 35 73  1  0  0  0  0
 36 38  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 78  1  0  0  0  0
 40 41  2  0  0  0  0
 40 79  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  2  0  0  0  0
 44 80  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 46 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
32681

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1080

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQAAAADTzhngYyzvPJlACoAyTyTACCiCAhIiAImSE+7NgNZ/bEsZuWMCpn8B3K6Yf6+f+eoAABCgACQABAAAYUADSAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>R</I>,15<I>S</I>,17<I>R</I>,18<I>R</I>,19<I>S</I>,20<I>S</I>)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)acryloyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/t20-,24+,26-,29-,31+,34+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
SZLZWPPUNLXJEA-LAFLMMDJSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
634.289031

>  <PUBCHEM_MOLECULAR_FORMULA>
C35H42N2O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
634.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
634.289031

>  <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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
19  1  6
11  21  8
11  27  8
12  47  6
13  48  6
15  25  5
16  52  5
20  2  5
21  23  8
23  26  8
26  27  8
26  29  8
27  31  8
29  32  8
31  33  8
32  33  8
35  36  1
38  39  8
38  40  8
39  42  8
40  41  8
41  43  8
42  43  8

$$$$
