146153077
  -OEChem-06142410232D

 53 56  0     0  0  0  0  0  0999 V2000
    9.5453   -3.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689   -0.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1011    0.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289   -2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896   -1.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2674   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   -2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3217    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7636   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1057   -2.5575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9238   -2.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2394   -2.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326    0.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7853    0.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0107   -0.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8274   -1.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3803   -0.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6999    0.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  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 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7 22  2  0  0  0  0
  8 19  2  0  0  0  0
  9 21  2  0  0  0  0
  9 25  1  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 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 23  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 30  3  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 29  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153077

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
728

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWLAAAAsAAAAAAAAAFgB/gAAHgAcAAAADAjBngQzhNLYEADrGyVyVgiShCAloiAw2KE8bNoIJnrA1dOEtYhm3hnIyce/2cOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-methyl-3-(1,3,5-trimethylpyrazol-4-yl)isoxazolo[5,4-b]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-6-methyl-3-(1,3,5-trimethyl-4-pyrazolyl)-4-isoxazolo[5,4-b]pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-methyl-3-(1,3,5-trimethylpyrazol-4-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-methyl-3-(1,3,5-trimethylpyrazol-4-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-6-methyl-3-(1,3,5-trimethylpyrazol-4-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-methyl-3-(1,3,5-trimethylpyrazol-4-yl)isoxazolo[5,4-b]pyridine-4-carboxamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
FLAPVVRHYVHNLV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
405.19132300

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C(=NOC2=N1)C3=C(N(N=C3C)C)C)C(=O)NCCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C(=NOC2=N1)C3=C(N(N=C3C)C)C)C(=O)NCCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
111

> <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>
1  21  8
1  8  8
15  16  8
15  24  8
16  19  8
16  21  8
18  20  8
18  22  8
24  25  8
6  20  8
6  7  8
7  22  8
8  19  8
9  21  8
9  25  8

$$$$
