167978348
  -OEChem-06142410252D

 41 44  0     1  0  0  0  0  0999 V2000
   11.5381    3.4453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5783   -1.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770   -0.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024   -3.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159   -3.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    0.7621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6732    0.1743    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7593   -0.2328    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1732    1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4822    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732    1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1715   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4976    0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8581    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2005    1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892   -1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8786    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124   -2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    0.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9832   -0.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805   -0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2380    2.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5667    1.8421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6823   -0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9248   -0.3709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -2.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465   -2.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8065    1.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2917    2.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656   -1.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108   -2.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -2.9648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072   -1.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -0.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 30  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 12  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 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  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>
167978348

> <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>
AAADceB7IAAEAAAAAAAAAAAAGCAAAYAAAAAwYAAAAAAAAGABAAAAHgIYAAAADQrBmCQxAILAAADKGiFSEAgCAAAgBQAIiIEIAogIIDKB0xCEIAAglgCIiAcYiMCOgAAAIAARAACAAARAACIAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-chloro-1,1<I>a</I>,6,6<I>a</I>-tetrahydrocyclopropa[a]indene-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-5-chloranyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-chloro-1,1a,6,6a-tetrahydrocycloprop[a]indene-1-carboxamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
CEESQXLETZBRLG-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)CCNC(=O)C2C3C2C4=C(C3)C(=CC=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2C3C2C4=C(C3)C(=CC=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  13  8
11  14  8
13  15  8
14  17  8
15  17  8
6  9  3
7  10  3
8  12  3

$$$$
