9691637
  -OEChem-05132403592D

 26 27  0     0  0  0  0  0  0999 V2000
    9.5516    1.4260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    0.3045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -1.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046   -1.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -0.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9691637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABAEAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAABgAAAHgRYAAABKAjB0AQzAYLiAAisADVzdACTAIEgChRNiBggAPiIIKKgGRCAAAAwmAIoi1YAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2E)-2-[(5-bromo-2-thienyl)methylene]hydrazino]-6-methyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2E)-2-[(5-bromo-2-thiophenyl)methylidene]hydrazinyl]-6-methyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>E</I>)-2-[(5-bromothiophen-2-yl)methylidene]hydrazinyl]-6-methyl-1<I>H</I>-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[(2E)-2-[(5-bromothiophen-2-yl)methylidene]hydrazinyl]-6-methyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2E)-2-[(5-bromanylthiophen-2-yl)methylidene]hydrazinyl]-6-methyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(N'E)-N'-[(5-bromo-2-thienyl)methylene]hydrazino]-6-methyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9BrN4OS/c1-6-4-9(16)14-10(13-6)15-12-5-7-2-3-8(11)17-7/h2-5H,1H3,(H2,13,14,15,16)/b12-5+

> <PUBCHEM_IUPAC_INCHIKEY>
FEGSLDKUUMSUKO-LFYBBSHMSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
311.96804

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9BrN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
313.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)N=C(N1)NN=CC2=CC=C(S2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)N=C(N1)N/N=C/C2=CC=C(S2)Br

> <PUBCHEM_CACTVS_TPSA>
94.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.96804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  12  8
13  14  8
14  16  8
16  17  8
2  13  8
2  17  8
4  8  8
4  9  8
6  12  8
6  9  8
8  10  8

$$$$