146153057
  -OEChem-06142410232D

 44 46  0     0  0  0  0  0  0999 V2000
    8.5991    1.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1402    1.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312    2.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312    2.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5222    1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732   -0.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532    0.6725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532   -2.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -2.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732   -1.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9325    1.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  3  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADAjBmAQ30IbIAADqGiVTdAiCBCM1gIAdiIEIRMiIIDrA3ZGEIYhglgLIyecYiMCOwAACQAASAACAAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3,4-dimethyl-2-(1-tetrazolyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3,4-dimethyl-2-(1,2,3,4-tetrazol-1-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N7O/c1-4-5-8-17(20-21-17)9-10-18-16(25)14-7-6-12(2)13(3)15(14)24-11-19-22-23-24/h1,6-7,11H,5,8-10H2,2-3H3,(H,18,25)

> <PUBCHEM_IUPAC_INCHIKEY>
AJTKUTIUWADWKG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
337.16510826

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
337.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C=C1)C(=O)NCCC2(N=N2)CCC#C)N3C=NN=N3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C=C1)C(=O)NCCC2(N=N2)CCC#C)N3C=NN=N3)C

> <PUBCHEM_CACTVS_TPSA>
97.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.16510826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
15  16  8
15  20  8
16  17  8
17  18  8
18  21  8
20  21  8
5  24  8
5  6  8
6  8  8
7  24  8
7  8  8

$$$$
