54704052
  -OEChem-05042406472D

 30 32  0     0  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2418    2.8743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -2.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361    2.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    3.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0083    1.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6518    3.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797   -3.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -2.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54704052

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABEAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgBwAAAHgYQCAAADA6F2CCxwYNAAgiMAiVSUACDAIAhLxBIiBkAbsiIJjLhl5GEcAhkxSPo2SeciICOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-5-chloro-3-[hydroxy(2-thienyl)methylene]-2-oxo-indoline-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-5-chloro-3-[hydroxy(thiophen-2-yl)methylidene]-2-oxo-1-indolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-5-chloro-3-[hydroxy(thiophen-2-yl)methylidene]-2-oxoindole-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
(3E)-5-chloro-3-[hydroxy(thiophen-2-yl)methylidene]-2-oxoindole-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-5-chloranyl-2-oxidanylidene-3-[oxidanyl(thiophen-2-yl)methylidene]indole-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-5-chloro-3-[hydroxy(2-thienyl)methylene]-2-keto-indoline-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,18H,(H2,16,20)/b12-11+

> <PUBCHEM_IUPAC_INCHIKEY>
LXIKEPCNDFVJKC-VAWYXSNFSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
320.0022410

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
320.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=C1)C(=C2C3=C(C=CC(=C3)Cl)N(C2=O)C(=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=C1)/C(=C\2/C3=C(C=CC(=C3)Cl)N(C2=O)C(=O)N)/O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.0022410

> <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>
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>
12  15  8
14  16  8
15  16  8
17  19  8
19  20  8
2  17  8
2  21  8
20  21  8
8  12  8
8  9  8
9  14  8

$$$$