146152913
  -OEChem-06142410222D

 41 44  0     1  0  0  0  0  0999 V2000
   13.5449    3.2401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    0.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1715   -0.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024   -3.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159   -2.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    0.9673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6732    0.3795    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7593   -0.0276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1732    1.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4822    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732    1.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4976    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8581    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2005    1.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8786    2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947   -1.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124   -2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    1.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9832   -0.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805    0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2380    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5667    2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6823    0.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6597    3.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -2.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465   -1.8129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8065    1.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656   -0.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -1.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108   -2.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -2.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072   -1.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  3  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAGCAAAYAAAAAwYAAAAAAAAGABAAAAHgIYAAAADSrBmCQxAILAAADKGiFSEAgCAAAgBQAIiIEIAogIIDKBkxGEIAAglgCIiAcciMCOhAAAIAAQAAAYAADAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(4-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(4-chloro-1,1<I>a</I>,6,6<I>a</I>-tetrahydrocyclopropa[a]inden-1-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(4-chloranyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-chloro-1,1a,6,6a-tetrahydrocycloprop[a]inden-1-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClN3O/c1-2-3-7-18(21-22-18)8-6-15(23)20-17-14-10-11-9-12(19)4-5-13(11)16(14)17/h1,4-5,9,14,16-17H,3,6-8,10H2,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LGKWSGMONMTSKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
327.1138399

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
327.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2C3C2C4=C(C3)C=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2C3C2C4=C(C3)C=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
53.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.1138399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  11  8
10  12  8
11  13  8
12  15  8
13  17  8
15  17  8
8  3  3
6  9  3
7  10  3

$$$$
