146152618
  -OEChem-06142410212D

 52 55  0     1  0  0  0  0  0999 V2000
    8.5991    1.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    0.0231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270   -0.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -1.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.0844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.0844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541    0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8677    1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4074    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4569    2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8917    0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5335    0.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0224    1.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077    2.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4062    1.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0239    2.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5373    2.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7100    3.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    2.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -1.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -1.8642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -2.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -2.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.8642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  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 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  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 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  3  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAeIAAAAwAAAAAAAAAFgBgAAAHgAYAAAADSjBlgQBgBLIAADqGQVwVAgABAQhkAAQWIE4UAgAYBJA0ACUAAAglgDISAMciQCeAAAAAAAAAAAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-cyclopentyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-cyclopentyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-cyclopentyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-cyclopentyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-cyclopentyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-cyclopentyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26N6O/c1-2-3-10-19(22-23-19)11-12-20-18(26)14-8-9-16-17(13-14)25(24-21-16)15-6-4-5-7-15/h1,14-15H,3-13H2,(H,20,26)

> <PUBCHEM_IUPAC_INCHIKEY>
AJCGPDVUTMEEBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
354.21680947

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CCC3=C(C2)N(N=N3)C4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CCC3=C(C2)N(N=N3)C4CCCC4

> <PUBCHEM_CACTVS_TPSA>
84.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.21680947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  17  8
14  19  3
2  13  8
2  3  8
3  4  8
4  17  8

$$$$
