146152939
  -OEChem-06142410222D

 44 46  0     1  0  0  0  0  0999 V2000
    6.7406   -3.9669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5496   -4.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5496   -3.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    2.5622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404    3.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -3.1622    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1570   -4.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -0.5168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961    2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    1.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -3.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    3.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -2.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -4.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -3.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    2.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029    1.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    3.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    4.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    0.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358    1.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0146   -2.5037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502   -1.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529   -1.1753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172   -1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    3.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    2.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -5.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171   -0.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -5.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -4.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 19  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 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 39  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 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 24  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  3  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152939

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAYQAAACAjBkAQxwILAAADKGCVSUDiCAAAhAgAIiIEIdIgIYDLAkZGUIAhglgDIyAcciACAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2,2-dioxo-1H-2lambda6,1,3-benzothiadiazol-3-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-(2,2-dioxo-1H-2lambda6,1,3-benzothiadiazol-3-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-(2,2-dioxo-1<I>H</I>-2&lambda;<SUP>6</SUP>,1,3-benzothiadiazol-3-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2,2-dioxo-1H-2lambda6,1,3-benzothiadiazol-3-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2,2-bis(oxidanylidene)-1H-2lambda6,1,3-benzothiadiazol-3-yl]ethyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2,2-diketo-3H-piazthiol-1-yl)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N5O3S/c1-2-3-9-16(19-20-16)10-8-15(22)17-11-12-21-14-7-5-4-6-13(14)18-25(21,23)24/h1,4-7,18H,3,8-12H2,(H,17,22)

> <PUBCHEM_IUPAC_INCHIKEY>
XGPQDLKBPLDZTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
361.12086066

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCCN2C3=CC=CC=C3NS2(=O)=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCCN2C3=CC=CC=C3NS2(=O)=O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.12086066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
15  18  8
15  20  8
18  21  8
20  22  8
21  23  8
22  23  8

$$$$
