5872230
  -OEChem-04232413072D

 34 36  0     0  0  0  0  0  0999 V2000
    2.0000   -0.6375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    2.0188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796    1.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7690    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127    3.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    2.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    0.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0217    0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9382    2.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805    3.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7896    0.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3828    0.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -0.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409    0.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5872230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABAEAAAAAAAAAAAAAAAAQAAAAAsQAAAAAAAAEAAAAAAHgRYAAABjAjhgAYBAANiBACsAyVyVACAAAAgAAscKAC4AFiKQAAAAQADAAAAgAKYgQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-(5-bromo-2-oxo-indol-3-yl)morpholine-4-carbothiohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-(5-bromo-2-oxo-3-indolyl)-4-morpholinecarbothiohydrazide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-(5-bromo-2-oxoindol-3-yl)morpholine-4-carbothiohydrazide

> <PUBCHEM_IUPAC_NAME>
N'-(5-bromo-2-oxoindol-3-yl)morpholine-4-carbothiohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-(5-bromanyl-2-oxidanylidene-indol-3-yl)morpholine-4-carbothiohydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-(5-bromo-2-keto-indol-3-yl)morpholine-4-carbothiohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13BrN4O2S/c14-8-1-2-10-9(7-8)11(12(19)15-10)16-17-13(21)18-3-5-20-6-4-18/h1-2,7H,3-6H2,(H,17,21)(H,15,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
NKBIHJQWGDIFBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
367.99426

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13BrN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
369.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C(=S)NNC2=C3C=C(C=CC3=NC2=O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C(=S)NNC2=C3C=C(C=CC3=NC2=O)Br

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.99426

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  16  8
15  18  8
16  19  8
18  20  8
19  21  8
20  21  8

$$$$