167762985
  -OEChem-06142410242D

 44 46  0     0  0  0  0  0  0999 V2000
    7.7331   -2.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4135    2.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1402    0.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0122    3.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5222    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4190    2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -1.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -2.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9325    0.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4667    2.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3766    3.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956    3.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 26  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8 26  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 25  3  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167762985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAACAjBlgQ9wJLIAADqGTV3VAiSBCA3ggAYmCG4dNgIYPLA1dGUpQhgnADIyYcciACAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]amino]phenyl]-3-pyrazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoylamino]phenyl]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N6O2/c1-2-3-10-18(22-23-18)11-8-16(25)20-13-6-4-5-7-15(13)24-12-9-14(21-24)17(19)26/h1,4-7,9,12H,3,8,10-11H2,(H2,19,26)(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
NUPUEKGCMLKVRW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
350.14912384

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC=CC=C2N3C=CC(=N3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC=CC=C2N3C=CC(=N3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.14912384

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
22  24  8
23  24  8
6  22  8
6  7  8
7  23  8

$$$$
