146153049
  -OEChem-06142410232D

 44 45  0     0  0  0  0  0  0999 V2000
    6.4642   -4.2857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -1.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733   -4.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -3.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.7847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    4.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -1.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765   -5.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    4.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    4.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    3.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    3.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -0.6115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -2.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686   -3.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848   -1.0837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0828   -0.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016    0.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -4.7303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120   -5.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781   -5.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 33  1  0  0  0  0
  9 21  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  3  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAEAAAASAAAAAAAAAAAAAAAAABgAAAHgQYQAAADAzBmASzBILABELKGqFSEHiCCAAkIAAAiIGODMgOJj6M9RuHGWjm9hGIqYe/EQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(methanesulfonamidomethyl)-2-methyl-furan-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-(methanesulfonamidomethyl)-2-methyl-3-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(methanesulfonamidomethyl)-2-methylfuran-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(methanesulfonamidomethyl)-2-methylfuran-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-methyl-5-(methylsulfonylaminomethyl)furan-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(methanesulfonamidomethyl)-2-methyl-3-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N4O4S/c1-4-5-6-15(18-19-15)7-8-16-14(20)13-9-12(23-11(13)2)10-17-24(3,21)22/h1,9,17H,5-8,10H2,2-3H3,(H,16,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XPSBHZMLFDWRDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
352.12052631

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(O1)CNS(=O)(=O)C)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(O1)CNS(=O)(=O)C)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.12052631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
16  18  8
16  19  8
17  19  8
2  17  8
2  18  8

$$$$
