146152597
  -OEChem-06152423312D

 47 49  0     0  0  0  0  0  0999 V2000
   10.3312   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8232   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8232    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9383   -1.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3401   -0.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3401    0.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9383    1.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4186   -1.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2168   -1.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2168    1.6087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4186    1.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  3  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152597

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAEAAAAAAAAAAwYAAAAAAAAADBAAAAHgAYAAAADAzhmAYxBoLABADKGiFSEAoCCAAgIAAIiIBOCIgOJiKE8R6HOCCk1hGYqAeQwLAOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-tetralin-6-yloxy-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-tetralin-6-yloxy-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O2/c1-2-3-10-19(21-22-19)11-12-20-18(23)14-24-17-9-8-15-6-4-5-7-16(15)13-17/h1,8-9,13H,3-7,10-12,14H2,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
NXVKOXRRJWPOQM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
325.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)COC2=CC3=C(CCCC3)C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)COC2=CC3=C(CCCC3)C=C2

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  14  8
13  17  8
14  18  8
17  19  8
18  20  8
19  20  8

$$$$
