146152929
  -OEChem-06142410222D

 50 52  0     1  0  0  0  0  0999 V2000
    7.7331   -0.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7432    2.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    0.2178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -1.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -2.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0869    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651   -0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270   -0.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270   -0.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4326    1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    0.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -2.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -2.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.2069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4335    1.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8403    1.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270   -1.2069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3470   -0.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270    0.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4531    0.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0464    1.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3499    2.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  1  0  0  0  0
  2 49  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  3  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgBgAAAHgAYCAAACCjhlwYDkBfMEgDqGQdwdAgAgC0hEKABWIE4UAiCeBJA2AGUAAAolgLYSCMciACAAAAAAAAAAAAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxyethyl)-2-methyl-4,5,6,7-tetrahydrobenzimidazol-5-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-(2-hydroxyethyl)-2-methyl-4,5,6,7-tetrahydrobenzimidazol-5-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-(2-hydroxyethyl)-2-methyl-4,5,6,7-tetrahydrobenzimidazol-5-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxyethyl)-2-methyl-4,5,6,7-tetrahydrobenzimidazol-5-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-(2-hydroxyethyl)-2-methyl-4,5,6,7-tetrahydrobenzimidazol-5-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxyethyl)-2-methyl-4,5,6,7-tetrahydrobenzimidazol-5-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N5O2/c1-3-4-8-18(21-22-18)9-7-17(25)20-14-5-6-16-15(12-14)19-13(2)23(16)10-11-24/h1,14,24H,4-12H2,2H3,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
MRSKLZNQAODZTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
343.20082506

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(N1CCO)CCC(C2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(N1CCO)CCC(C2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.20082506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  13  8
3  12  8
3  18  8
8  4  3
5  13  8
5  18  8

$$$$
