53239952
  -OEChem-05092405322D

 43 45  0     0  0  0  0  0  0999 V2000
    8.9421    2.8728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -2.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8927    2.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9916    3.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -3.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -0.9293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2528    3.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    1.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2993    1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -4.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069   -0.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -1.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    0.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027   -0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389    2.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060    1.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595    3.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387    4.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  3  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53239952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgQQQAAADAjB2AQywYPAAAKIAiVWUHDCABAhAgAIiJkIZMgIIDLAlZGEIAhglADIyMcciYCeAASAQAACAAAACQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[5-(dimethylamino)-2-oxo-indolin-3-ylidene]methylamino]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[5-(dimethylamino)-2-oxo-1H-indol-3-ylidene]methylamino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[5-(dimethylamino)-2-oxo-1<I>H</I>-indol-3-ylidene]methylamino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[[5-(dimethylamino)-2-oxo-1H-indol-3-ylidene]methylamino]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[5-(dimethylamino)-2-oxidanylidene-1H-indol-3-ylidene]methylamino]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[5-(dimethylamino)-2-keto-indolin-3-ylidene]methylamino]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N4O3S/c1-21(2)12-5-8-16-14(9-12)15(17(22)20-16)10-19-11-3-6-13(7-4-11)25(18,23)24/h3-10,19H,1-2H3,(H,20,22)(H2,18,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
XHBOHQMIFHBKMM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
358.10996162

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC2=C(C=C1)NC(=O)C2=CNC3=CC=C(C=C3)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC2=C(C=C1)NC(=O)C2=CNC3=CC=C(C=C3)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.10996162

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  17  1
12  13  8
13  16  8
15  16  8
18  22  8
18  23  8
21  24  8
21  25  8
22  24  8
23  25  8
9  10  8
9  12  8

$$$$