146152580
  -OEChem-06142410202D

 45 47  0     1  0  0  0  0  0999 V2000
    6.3981   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942    1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0942    1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8622    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6723    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2482   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  3  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAEAAAAAAAAAA0QAAAAAAAAACRAAAAHgAYAAAADQzhmAYzBoLABADKGiFSEAgCCAAgIAAIiIEOCIgMJjaE8RqGOCCm9hGIqAfY3PLOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-methoxy-chromane-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-methoxy-3,4-dihydro-2<I>H</I>-chromene-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-methoxy-chroman-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O3/c1-3-4-7-18(20-21-18)8-9-19-17(22)14-10-13-11-15(23-2)5-6-16(13)24-12-14/h1,5-6,11,14H,4,7-10,12H2,2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
OWOWVWFPQZENAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
327.15829154

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)OCC(C2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)OCC(C2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
72.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.15829154

> <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>
10  14  3
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$
