146149817
  -OEChem-06142410202D

 38 40  0     0  0  0  0  0  0999 V2000
    2.3090   -2.8683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -2.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762    0.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    0.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -1.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -3.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -4.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -5.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   -5.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762    0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -3.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    4.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996    0.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    1.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222   -1.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7207   -0.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996    2.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -1.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -2.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -5.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -2.3667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -4.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  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 17  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
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
 22 36  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABAAAAAAAAAAAAAEAAAAWJAAAAAAAAAAAAAAAAB4AAAHgQYAAAADAjF2wSxEYbIAAjuGiNyNAiDAIMgiJBdyLioBJiIYIIgySEUAAhAFgKgAAEQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[5-(3-thienyl)tetrazol-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[5-(3-thiophenyl)-1-tetrazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5-thiophen-3-yltetrazol-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5-thiophen-3-yltetrazol-1-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(5-thiophen-3-yl-1,2,3,4-tetrazol-1-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[5-(3-thienyl)tetrazol-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N7OS/c1-2-3-5-14(17-18-14)6-7-15-12(22)9-21-13(16-19-20-21)11-4-8-23-10-11/h1,4,8,10H,3,5-7,9H2,(H,15,22)

> <PUBCHEM_IUPAC_INCHIKEY>
LWVOQVXIKJLTCI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
329.10587930

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N7OS

> <PUBCHEM_MOLECULAR_WEIGHT>
329.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CN2C(=NN=N2)C3=CSC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CN2C(=NN=N2)C3=CSC=C3

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.10587930

> <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>
1  22  8
1  23  8
19  20  8
19  22  8
20  23  8
6  18  8
6  7  8
7  9  8
8  18  8
8  9  8

$$$$
