146149764
  -OEChem-06142410192D

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    2.0000   -1.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.3503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3600    2.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1279   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3834    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1245    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1935    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9905    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8610    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  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  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  3  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149764

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAEABgAWAAAAAwAAAAAAAAAFgB8AAAHgIYAAAADI6BliAxxrLIFEDqGaVyVAyCiCAvZyAImCG3btgOZrLFt7ufOSjk1BHY6YecyACIACAAAAIAEAAAQAAABAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(5-chloro-1,3-benzoxazol-2-yl)cyclobutyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-(5-chloro-1,3-benzoxazol-2-yl)cyclobutyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-(5-chloro-1,3-benzoxazol-2-yl)cyclobutyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(5-chloro-1,3-benzoxazol-2-yl)cyclobutyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-(5-chloranyl-1,3-benzoxazol-2-yl)cyclobutyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(5-chloro-1,3-benzoxazol-2-yl)cyclobutyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19ClN4O2/c1-2-3-10-19(23-24-19)11-7-16(25)22-18(8-4-9-18)17-21-14-12-13(20)5-6-15(14)26-17/h1,5-6,12H,3-4,7-11H2,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PKOFRHGIGZBNMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
370.1196536

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
370.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2(CCC2)C3=NC4=C(O3)C=CC(=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2(CCC2)C3=NC4=C(O3)C=CC(=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.1196536

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
18  19  8
18  21  8
19  22  8
2  12  8
2  19  8
21  23  8
22  24  8
23  24  8
5  12  8
5  18  8

$$$$
