2320547
  -OEChem-05062401112D

 44 46  0     0  0  0  0  0  0999 V2000
    7.7619   -1.7204    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.7436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958    2.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248    1.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    1.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    1.4919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    0.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -2.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    2.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719    3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7249    2.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2320547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
701

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgYAAAAADg7BniS/0JcIEAqoA7R3ZHCK0Cl3B6AJ2CGoZtiIKLLB3fHEJQhogALIzWcUgMAPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-1-(5-chloro-2-methylsulfonyl-pyrimidin-4-yl)-2-(1,3,3-trimethylindolin-2-ylidene)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-1-(5-chloro-2-methylsulfonyl-4-pyrimidinyl)-2-(1,3,3-trimethyl-2-indolylidene)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>)-1-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone

> <PUBCHEM_IUPAC_NAME>
(2E)-1-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-1-(5-chloranyl-2-methylsulfonyl-pyrimidin-4-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-1-(5-chloro-2-mesyl-pyrimidin-4-yl)-2-(1,3,3-trimethylindolin-2-ylidene)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClN3O3S/c1-18(2)11-7-5-6-8-13(11)22(3)15(18)9-14(23)16-12(19)10-20-17(21-16)26(4,24)25/h5-10H,1-4H3/b15-9+

> <PUBCHEM_IUPAC_INCHIKEY>
SMUCIPZRAXPYHT-OQLLNIDSSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
391.0757403

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2=CC=CC=C2N(C1=CC(=O)C3=NC(=NC=C3Cl)S(=O)(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1(C2=CC=CC=C2N(/C1=C/C(=O)C3=NC(=NC=C3Cl)S(=O)(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.0757403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
10  15  8
12  17  8
15  19  8
17  20  8
19  20  8
22  23  8
23  25  8
7  22  8
7  24  8
8  24  8
8  25  8

$$$$