25249
 OpenBabel05082101102D

 56 60  0  0  1  0  0  0  0  0999 V2000
    9.8462   -1.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    1.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356   -0.0645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1256    0.4423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0436   -1.1061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2596   -0.0577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3935    0.4423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0316   -1.4159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1415   -1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    1.4423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0187    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6331   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513   -2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7316   -2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157    0.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8584    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -0.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406   -2.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   -2.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -0.9837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255   -1.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5537    0.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7633    0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    1.3346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0971   -0.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0907   -0.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    2.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    2.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060   -0.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -0.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313   -2.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0561   -2.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6713   -2.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -0.5577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -1.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -0.5577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    2.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    2.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402   -2.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5456   -2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3230   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4102   -1.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -0.4852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 56  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  6  0  0  0
  9  1  1  6  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  1  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25249

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
538

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IAAAAAAAAAAAAAAAAAAAAeIAAAAwYMAAAAAAAHjBgAAAHgAYCAAAD0zBngQugJBjAgCiAxRnQACQBAAggAAQOSAwRBgAIIIA0cCAxABkmAAISAOQwPAPgAAAAAAAAACQAASAACQAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5-dien-17-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>S</I>,18<I>S</I>)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>14,18</SUP>]icosa-4(8),5-dien-17-ol

>  <PUBCHEM_IUPAC_NAME>
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5-dien-17-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LKAJKIOFIWVMDJ-IYRCEVNGSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
328.251464

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H32N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
328.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NN=C5)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C

>  <PUBCHEM_CACTVS_TPSA>
48.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.251464

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <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>
9  1  6
12  32  5
2  23  8
2  3  8
22  23  8
22  24  8
3  24  8
4  25  5
5  26  6
6  18  6
7  27  5
8  19  6

$$$$
