146152992
  -OEChem-06142410232D

 55 58  0     1  0  0  0  0  0999 V2000
    6.4311   -4.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536    1.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -2.5959    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3830   -0.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -2.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    0.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461    1.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -2.1620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4691   -2.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -3.7572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0190   -3.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2452    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6791    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4283   -4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157    3.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622   -5.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5496    4.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9835    5.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036   -1.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9808   -3.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709   -2.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -3.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -3.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -4.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -1.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    0.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -0.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -0.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4109    0.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    2.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    1.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1229    2.8801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -0.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -4.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666   -4.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -1.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -3.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123    3.6353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    2.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036   -5.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312   -6.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   -5.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2525    5.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  1  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  3  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAABYAAAACxgAAAHgAIAAAADDzhmgY/sJMIFADqGjN3dAiCgCkxAiAJ2CE4ZJiKYPLA2ZGXIAhuhgLYyCc8iACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(4R,6S)-4-ethoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[(4R,6S)-4-ethoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(4<I>R</I>,6<I>S</I>)-4-ethoxy-2,8,14-triazatricyclo[8.4.0.0<SUP>2,6</SUP>]tetradeca-1(10),11,13-trien-8-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(4R,6S)-4-ethoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[(4R,6S)-4-ethoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(4R,6S)-4-ethoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N5O2/c1-3-5-9-21(23-24-21)10-8-19(27)25-13-16-7-6-11-22-20(16)26-15-18(28-4-2)12-17(26)14-25/h1,6-7,11,17-18H,4-5,8-10,12-15H2,2H3/t17-,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YUSBUFUYQVKOCC-ZWKOTPCHSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
381.21647512

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1CC2CN(CC3=C(N2C1)N=CC=C3)C(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO[C@@H]1C[C@H]2CN(CC3=C(N2C1)N=CC=C3)C(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
70.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.21647512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  1  5
13  15  8
15  20  8
20  23  8
23  24  8
5  13  8
5  24  8
8  29  5

$$$$
