146149831
  -OEChem-06142410202D

 44 46  0     0  0  0  0  0  0999 V2000
    4.4334   -6.2653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4789    0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255   -2.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    3.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    4.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -3.2653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -2.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    3.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    4.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    4.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745   -2.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -4.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994   -5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315   -5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -6.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    2.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    4.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    4.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    1.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    2.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    3.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    3.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    0.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -0.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -1.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719   -1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006   -1.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -4.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -4.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.2653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -6.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -6.8853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  3  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAEAAAAQAAAAAwAAAAAAAAAAABAAAAHgIYAAAACArBkCQxwILAAADqGSVyUAiSBAAhBwAaiIE4ZogIIDLB05GEIAhgngDIyAcYAwAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(3-chlorophenyl)-5-oxo-4<I>H</I>-pyrazol-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-[1-(3-chlorophenyl)-5-oxidanylidene-4H-pyrazol-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(3-chlorophenyl)-5-keto-2-pyrazolin-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClN5O2/c1-2-3-7-18(22-23-18)8-9-20-16(25)11-14-12-17(26)24(21-14)15-6-4-5-13(19)10-15/h1,4-6,10H,3,7-9,11-12H2,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
CHDYGOUERCWXQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
371.1149025

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
371.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2=NN(C(=O)C2)C3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2=NN(C(=O)C2)C3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
86.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.1149025

> <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>
20  21  8
20  22  8
21  24  8
22  25  8
24  26  8
25  26  8

$$$$
