146152882
  -OEChem-06142410212D

 53 56  0     0  0  0  0  0  0999 V2000
    7.1371    0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8796   -4.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179    4.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611    3.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    1.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906   -1.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5056   -0.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5743   -0.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934   -1.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    3.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4972    2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    3.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0444    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0444   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3013   -2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    3.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2798   -2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3013    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5905   -3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9477   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5690   -3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9262   -1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    3.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2368   -2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8582   -4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    2.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    2.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    4.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112    2.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188    3.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    2.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992    1.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875   -2.2332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2807   -2.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856   -0.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8906    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    1.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1764   -3.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7550   -1.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402   -1.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8435   -2.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7303   -5.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4648   -4.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9860   -4.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 42  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 28  3  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 50  1  0  0  0  0
 29 49  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWLAAAAwAAAAAAAWAAAB/AAAHgAYAAAADAzBnwYztt7rBADqGydydAiSDAOhoIAd+SE+TJiMJjLE+duEtCh03RPI6Ae8yBCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N7O2/c1-4-5-10-21(26-27-21)11-9-17(29)22-19-18-14(2)25-28(20(18)24-23-19)13-15-7-6-8-16(12-15)30-3/h1,6-8,12H,5,9-11,13H2,2-3H3,(H2,22,23,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
XEPHGTPSPCLMBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
405.19132300

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C2=NNC(=C12)NC(=O)CCC3(N=N3)CCC#C)CC4=CC(=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C2=NNC(=C12)NC(=O)CCC3(N=N3)CCC#C)CC4=CC(=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.19132300

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
16  17  8
16  18  8
16  19  8
22  24  8
22  25  8
24  26  8
25  27  8
26  29  8
27  29  8
6  18  8
6  8  8
7  17  8
7  9  8
8  19  8
9  18  8

$$$$
