146152940
  -OEChem-06142410222D

 46 49  0     0  0  0  0  0  0999 V2000
    7.1371   -0.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611    2.7366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179    3.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    0.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906   -2.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5056   -1.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5743   -1.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934   -2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    2.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4972    1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0444   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0444   -2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3013    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3013   -3.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2798    0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6335    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5905    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9226    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    1.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    0.8569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112    1.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188    1.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    1.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    1.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992    0.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856   -1.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -3.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -3.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8906   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6939   -0.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0268    0.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1972    1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5301    2.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1152    2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  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 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 26  3  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 46  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWLAAAAwAAAAAAAWAAAB/AAAHgAYAAAADAiBnwQzsN7rAADqGydydAiSBAOhgIAd+SEoRJiIILLA2dGEpAhwnQLIyAcciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(6-methyl-4-phenyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(6-methyl-4-phenyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(6-methyl-4-phenyl-2<I>H</I>-pyrazolo[3,4-c]pyrazol-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(6-methyl-4-phenyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(6-methyl-4-phenyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(6-methyl-4-phenyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N7O/c1-3-4-11-19(24-25-19)12-10-14(27)20-17-15-16(13-8-6-5-7-9-13)23-26(2)18(15)22-21-17/h1,5-9H,4,10-12H2,2H3,(H2,20,21,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XSDJWHWOHOTGET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
361.16510826

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=NNC(=C2C(=N1)C3=CC=CC=C3)NC(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=NNC(=C2C(=N1)C3=CC=CC=C3)NC(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.16510826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
15  16  8
15  17  8
15  18  8
19  22  8
19  23  8
22  24  8
23  25  8
24  27  8
25  27  8
5  17  8
5  7  8
6  16  8
6  8  8
7  18  8
8  17  8

$$$$
