146152946
  -OEChem-06142410222D

 53 56  0     0  0  0  0  0  0999 V2000
   14.1489    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    0.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -1.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -2.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541    1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7647    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5036    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142    2.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4046    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3541    1.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9573    2.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    1.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3109    0.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0068    3.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2249    2.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1126    0.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8925    0.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270   -1.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3470   -0.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270    0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.6003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.6003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.9675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 25  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  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 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  3  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEABgAWAAAAAwAAAAAAAAAFgB8AAAHgAYCAAADIihlwIz0LfMEgDqGSdydAiCgC0hEqAJmCEwdJiKeLLA2dGUZAhslALYyCeciACIAACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[1-(hydroxymethyl)cyclobutyl]-2-methyl-benzimidazol-5-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-[1-(hydroxymethyl)cyclobutyl]-2-methyl-5-benzimidazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-[1-(hydroxymethyl)cyclobutyl]-2-methylbenzimidazol-5-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[1-(hydroxymethyl)cyclobutyl]-2-methylbenzimidazol-5-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-[1-(hydroxymethyl)cyclobutyl]-2-methyl-benzimidazol-5-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-methyl-1-(1-methylolcyclobutyl)benzimidazol-5-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5O2/c1-3-4-11-21(24-25-21)12-8-19(28)23-16-6-7-18-17(13-16)22-15(2)26(18)20(14-27)9-5-10-20/h1,6-7,13,27H,4-5,8-12,14H2,2H3,(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
OSGRXKBUUNSQJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
379.20082506

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(N1C3(CCC3)CO)C=CC(=C2)NC(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(N1C3(CCC3)CO)C=CC(=C2)NC(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.20082506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  15  8
13  16  8
15  18  8
16  21  8
18  20  8
20  21  8
3  13  8
3  14  8
4  14  8
4  15  8

$$$$
