146149779
  -OEChem-06142410202D

 59 62  0     1  0  0  0  0  0999 V2000
    6.8406    0.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    1.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701    4.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4387   -1.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9387   -0.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406    3.3553    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7067    3.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    3.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -4.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406    3.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052    4.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    4.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286    1.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833    3.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848    3.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848    1.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833    2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621   -0.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3606   -1.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833    0.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848    0.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    1.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    2.4488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6508   -2.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0493   -2.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308    5.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    4.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805    0.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    1.1616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    3.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    3.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3606   -2.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621   -2.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    0.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    3.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    2.5432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -5.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 47  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  3  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149779

> <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>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAsWAAAAAAAAAABgAAAHgAYAAAADQjhngYtgJNjBADqGxV3UAiQBAAggAAQOSE4RBgCIJIA0cGHhAhgngCYSAMciECOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[4-(morpholinomethyl)-1H-pyrazol-5-yl]-1-piperidyl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[3-[4-(4-morpholinylmethyl)-1H-pyrazol-5-yl]-1-piperidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[4-(morpholin-4-ylmethyl)-1<I>H</I>-pyrazol-5-yl]piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[4-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[3-[4-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[4-(morpholinomethyl)-1H-pyrazol-5-yl]piperidino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30N6O2/c1-2-3-7-21(24-25-21)8-6-19(28)27-9-4-5-17(16-27)20-18(14-22-23-20)15-26-10-12-29-13-11-26/h1,14,17H,3-13,15-16H2,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
KCLHRHARRLDKCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
398.24302422

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCC(C2)C3=C(C=NN3)CN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCC(C2)C3=C(C=NN3)CN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
86.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.24302422

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  18  8
18  22  8
4  14  8
4  8  8
8  22  8
9  14  3

$$$$
