146149826
  -OEChem-06142410202D

 42 43  0     0  0  0  0  0  0999 V2000
   12.6301    0.9862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    0.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4392    0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211    1.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    1.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    1.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -0.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424   -1.3616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2179    1.7952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939   -0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424    0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424    0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424   -2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539    0.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -1.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -1.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592   -1.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937   -1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734   -1.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6779    0.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9410   -0.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9224   -2.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424   -2.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1624   -2.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8345    1.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9658    2.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  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 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 21  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  3  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149826

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHgQYQAAACAjB1gQ/gZPMEALqGTV3VHjCgDAxAiAA2L04ZJgIIPrA1ZGEAAxglgDIyAcYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methyl-4-sulfamoyl-pyrrol-2-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(1-methyl-4-sulfamoyl-2-pyrrolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methyl-4-sulfamoylpyrrol-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methyl-4-sulfamoylpyrrol-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(1-methyl-4-sulfamoyl-pyrrol-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methyl-4-sulfamoyl-pyrrol-2-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19N5O3S/c1-3-4-5-14(17-18-14)6-7-16-13(20)9-11-8-12(10-19(11)2)23(15,21)22/h1,8,10H,4-7,9H2,2H3,(H,16,20)(H2,15,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JAGLHARDBJHTII-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
337.12086066

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
337.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C=C1CC(=O)NCCC2(N=N2)CCC#C)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C=C1CC(=O)NCCC2(N=N2)CCC#C)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.12086066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  19  8
18  19  8
18  20  8
8  16  8
8  20  8

$$$$
