5942398
  -OEChem-05062412312D

 42 45  0     0  0  0  0  0  0999 V2000
    6.6229    0.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3390    0.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8397   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1719   -1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3672    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7367    1.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1520    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4611   -2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087    0.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8036    0.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3531    1.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    2.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6523    2.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    2.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6516    1.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2323   -0.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685   -2.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -1.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6537   -2.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5942398

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiBQAAAHgAQAAAADCjBmAQzwIPAAACoAidydACCAAElAgAJiAEYZNgIIDrA3ZGEIYhglgDIyccciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-(1-isopropyl-2-oxo-indolin-3-ylidene)methyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(Z)-(2-oxo-1-propan-2-yl-3-indolylidene)methyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>Z</I>)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-1<I>H</I>-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-(2-oxidanylidene-1-propan-2-yl-indol-3-ylidene)methyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(Z)-(1-isopropyl-2-keto-indolin-3-ylidene)methyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O2/c1-12(2)23-17-10-6-4-7-13(17)15(20(23)25)11-18-21-16-9-5-3-8-14(16)19(24)22-18/h3-12H,1-2H3,(H,21,22,24)/b15-11-

> <PUBCHEM_IUPAC_INCHIKEY>
XDTYJOWCVORNRC-PTNGSMBKSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
331.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1C2=CC=CC=C2C(=CC3=NC(=O)C4=CC=CC=C4N3)C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1C2=CC=CC=C2/C(=C/C3=NC(=O)C4=CC=CC=C4N3)/C1=O

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.132076794

> <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>
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>
13  16  8
14  17  8
16  17  8
19  20  8
19  22  8
20  21  8
20  23  8
22  24  8
23  25  8
24  25  8
4  18  8
4  19  8
5  18  8
5  21  8
7  13  8
7  8  8
8  14  8

$$$$