138707774
  -OEChem-04242409482D

 28 28  0     0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  3  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138707774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAYAAAADAjBmAQwwILiAADIGiVSUAiCBAAkAgIYqIEIZMgIIDKAlZGEIQhglgCIyYcYiQCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-but-3-ynyl-4-hydrazino-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-but-3-ynyl-4-hydrazinylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-but-3-ynyl-4-hydrazinylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-but-3-ynyl-4-hydrazinylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-but-3-ynyl-4-diazanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-but-3-ynyl-4-hydrazino-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13N3O/c1-2-3-8-13-11(15)9-4-6-10(14-12)7-5-9/h1,4-7,14H,3,8,12H2,(H,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
YMXFNYQGDWBRIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
203.105862047

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
203.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCNC(=O)C1=CC=C(C=C1)NN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCNC(=O)C1=CC=C(C=C1)NN

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.105862047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  11  8
10  12  8
5  8  8
5  9  8
8  11  8
9  12  8

$$$$
