146149807
  -OEChem-06142410202D

 44 46  0     1  0  0  0  0  0999 V2000
    8.5991   -0.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -3.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -2.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1273    3.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3913    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    1.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    3.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    3.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    3.8662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    3.8662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859    0.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859    4.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    1.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 23  3  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  3  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAAwYAAAAAAAAADBAAAAHgAYAAAADQjBmAQxAILAAADaHiFSEAgiAAAgAAAIiIEIAIgIoDKA1RGEIAAglgCIiA8YiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-cyano-tetralin-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-6-cyano-1,2,3,4-tetrahydronaphthalene-1-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-cyano-1,2,3,4-tetrahydronaphthalene-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-cyano-1,2,3,4-tetrahydronaphthalene-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-6-cyano-1,2,3,4-tetrahydronaphthalene-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-cyano-tetralin-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O/c1-2-3-9-19(22-23-19)10-11-21-18(24)17-6-4-5-15-12-14(13-20)7-8-16(15)17/h1,7-8,12,17H,3-6,9-11H2,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
ARDAAIFXGFMGLZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
320.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CCCC3=C2C=CC(=C3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CCCC3=C2C=CC(=C3)C#N

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  13  8
11  17  8
13  18  8
17  20  8
18  21  8
20  21  8
6  16  3

$$$$
