146153019
  -OEChem-06142410232D

 47 49  0     1  0  0  0  0  0999 V2000
   12.0424   -2.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2234    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424   -0.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391   -2.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -3.6911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199   -3.4832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333    0.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424    1.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333   -1.6597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5424   -1.0719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0424   -2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514   -1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449   -2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6364   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948   -0.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4359   -2.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1072   -3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178   -1.9119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6614   -1.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734   -0.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937   -0.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -1.5235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -1.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680   -2.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539   -2.9274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335   -2.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -3.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9410    0.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -1.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0608    1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1441    2.6226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    3.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  3 46  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  1  6  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  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  9  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  1  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 22  2  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 23  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  3  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWJAAAAAAAAAAAAAAAABgAAAHgAYCAAADSjhlgYtgBLIBgDqGRV3VAwABAQRkgAQUIE4eAACVBJAwQAXQAAGFgDQEAE8iACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(3S,4S)-4-[4-(hydroxymethyl)triazol-1-yl]tetrahydrofuran-3-yl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[(3S,4S)-4-[4-(hydroxymethyl)-1-triazolyl]-3-oxolanyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[(3<I>S</I>,4<I>S</I>)-4-[4-(hydroxymethyl)triazol-1-yl]oxolan-3-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(3S,4S)-4-[4-(hydroxymethyl)triazol-1-yl]oxolan-3-yl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[[(3S,4S)-4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]oxolan-3-yl]methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(3S,4S)-4-(4-methyloltriazol-1-yl)tetrahydrofuran-3-yl]methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N6O3/c1-2-3-5-16(19-20-16)6-4-15(24)17-7-12-10-25-11-14(12)22-8-13(9-23)18-21-22/h1,8,12,14,23H,3-7,9-11H2,(H,17,24)/t12-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SEYKEGBQBHXPLB-TZMCWYRMSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
346.17533859

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
346.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2COCC2N3C=C(N=N3)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC[C@@H]2COC[C@H]2N3C=C(N=N3)CO

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.17533859

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  14  5
20  22  8
11  4  6
4  20  8
4  8  8
8  9  8
9  22  8

$$$$
