146152614
  -OEChem-06142410212D

 53 56  0     0  0  0  0  0  0999 V2000
    4.6701   -3.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381   -1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096   -0.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4877   -0.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733    0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -0.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.8391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8186    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5617    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3538    1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0969    2.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8401    3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -1.3897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467   -2.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482   -1.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -1.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -2.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1586    1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3790    0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    0.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1366    1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482   -3.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467   -3.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -3.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -3.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333   -0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -0.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    0.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0253    2.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7790    1.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    1.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    2.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    3.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3008    3.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    3.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 21  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 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  3  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAsSAAAAAAAAAAB4AAAHgAYAAAADQjhngY9wJLIFADqGzV3VAiShCA1kiAY2KE4dNgIYPrA0dGWpYhkngDIyce4SBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(3-pyridyl)-3-tetrahydropyran-4-yl-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-(4-oxanyl)-1-(3-pyridinyl)-4-pyrazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(oxan-4-yl)-1-pyridin-3-ylpyrazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(oxan-4-yl)-1-pyridin-3-ylpyrazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-(oxan-4-yl)-1-pyridin-3-yl-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(3-pyridyl)-3-tetrahydropyran-4-yl-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N6O2/c1-2-3-8-21(25-26-21)9-11-23-20(28)18-15-27(17-5-4-10-22-14-17)24-19(18)16-6-12-29-13-7-16/h1,4-5,10,14-16H,3,6-9,11-13H2,(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
JEYNOGKDFSTITG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
392.19607403

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CN(N=C2C3CCOCC3)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CN(N=C2C3CCOCC3)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.19607403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  19  8
19  22  8
23  25  8
23  26  8
25  27  8
27  29  8
6  14  8
6  7  8
7  22  8
8  26  8
8  29  8

$$$$
