34272299
  -OEChem-04262403162D

 48 51  0     1  0  0  0  0  0999 V2000
    6.2916    0.3624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0614   -3.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185   -1.7788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7697    1.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    2.1419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021   -0.9740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4185   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723   -1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0021   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7292   -2.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403   -1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8742    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7077   -2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2839   -1.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9559    0.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1675    0.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0021   -1.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6221   -0.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0021   -0.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6063   -2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033   -1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798   -3.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3144   -3.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8356   -2.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318   -0.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492    2.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    0.8710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    3.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    3.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    3.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    4.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    3.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  2  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34272299

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADCzF3gaz15PIFAisAyVydACC+KlhKjkJiDQ+bJiMJqLkuZuEMChs1hPI6CewwMAOCEACAAACAAAQgAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2S)-5-[2-(4-methoxyanilino)thiazol-4-yl]-2-methyl-indolin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2S)-5-[2-(4-methoxyanilino)-4-thiazolyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>S</I>)-5-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(2S)-5-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2S)-5-[2-[(4-methoxyphenyl)amino]-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2S)-2-methyl-5-[2-(p-anisidino)thiazol-4-yl]indolin-1-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O2S/c1-13-10-16-11-15(4-9-20(16)24(13)14(2)25)19-12-27-21(23-19)22-17-5-7-18(26-3)8-6-17/h4-9,11-13H,10H2,1-3H3,(H,22,23)/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVMBTMRXTBRUKF-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
379.13544809

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(N1C(=O)C)C=CC(=C2)C3=CSC(=N3)NC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC2=C(N1C(=O)C)C=CC(=C2)C3=CSC(=N3)NC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
82.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.13544809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1  19  8
1  20  8
10  13  8
12  15  8
13  16  8
15  16  8
17  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
5  17  8
5  20  8
7  11  6
9  10  8
9  12  8

$$$$