11131973
  -OEChem-05092404352D

 52 57  0     1  0  0  0  0  0999 V2000
    4.0157   -1.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    0.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    2.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564   -1.1510    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.5042   -1.1510    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5803   -1.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4997   -2.5245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2142   -0.2271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1449   -1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803    1.0794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0230   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -1.9086    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5042    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3164   -1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2129   -2.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022   -2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803    1.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384   -0.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -3.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -3.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -1.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    0.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    1.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -0.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    0.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2269   -3.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130   -1.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850   -1.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7133   -3.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790    2.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -2.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    1.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    1.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    0.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    2.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    3.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    3.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 46  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  6  5  1  6  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  1  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11131973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAeIAAAA8WIEAAAAWLFixAAAAHgAACAAADwzhmAYzxoMABgCAAiRCQACCCAAhIgAIiAAO7IiNNiLEsZuEcCpuwBvK6Cew0PMPoEABAgACQABAgAIEAASAAQAAAQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,8R,16S,17S)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9,11,13-tetraen-21-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,8R,16S,17S)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]heneicosa-2,9,11,13-tetraen-21-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,8<I>R</I>,16<I>S</I>,17<I>S</I>)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.0<SUP>1,16</SUP>.0<SUP>5,16</SUP>.0<SUP>8,17</SUP>.0<SUP>9,14</SUP>]henicosa-2,9,11,13-tetraen-21-ol

> <PUBCHEM_IUPAC_NAME>
(1R,8R,16S,17S)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9,11,13-tetraen-21-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,8R,16S,17S)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9,11,13-tetraen-21-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,8R,16S,17S)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]heneicosa-2,9,11,13-tetraen-21-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O3/c1-25-17-10-14-13-5-9-22-8-3-6-20-7-4-15(13)21(20,22)23(19(24)12-20)16(14)11-18(17)26-2/h3,6,10-11,13,15,19,24H,4-5,7-9,12H2,1-2H3/t13-,15-,19?,20+,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SCVHPUJUKLAJGG-AZXHYAOVSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
354.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C3CCN4CC=CC56C4(C3CC5)N2C(C6)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)[C@@H]3CCN4CC=C[C@@]56[C@]4([C@H]3CC5)N2C(C6)O)OC

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  3
10  30  5
17  18  8
17  21  8
18  22  8
21  23  8
22  24  8
23  24  8
6  5  6
7  12  6
8  27  5

$$$$