6764767
  -OEChem-06191307132D

 53 56  0     0  0  0  0  0  0999 V2000
    4.0456    1.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816   -3.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4218    2.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7577    1.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    0.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    1.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    4.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -3.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -3.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7577    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7577    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    4.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596    4.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709   -4.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2897    3.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    0.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -0.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -2.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -1.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -3.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -1.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    1.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    2.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    2.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    5.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0934    4.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696    5.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    4.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -4.5139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -5.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602   -4.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5977    2.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8279    3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9818    3.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  3  0  0  0
  7 22  1  0  0  0  0
  7 40  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 36  1  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 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  2  0  0  0  0
 24 42  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6764767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
714

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix9AAAHgAYAAAADAzBngYyxvNqFACoAyVyVACSiCAlIiAamCE+bNgMJvLEtZuEMShkzhHI6Ye83PLOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-ethyl-5-methoxy-2-oxo-indolin-3-ylidene)amino]-6-methoxy-2-methyl-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-ethyl-5-methoxy-2-oxo-3-indolylidene)amino]-6-methoxy-2-methyl-4-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(1-ethyl-5-methoxy-2-oxoindol-3-ylidene)amino]-6-methoxy-2-methylquinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-ethyl-5-methoxy-2-oxidanylidene-indol-3-ylidene)amino]-6-methoxy-2-methyl-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-ethyl-2-keto-5-methoxy-indolin-3-ylidene)amino]-6-methoxy-2-methyl-cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N4O4/c1-5-27-20-9-7-15(31-4)12-18(20)21(23(27)29)25-26-22(28)17-10-13(2)24-19-8-6-14(30-3)11-16(17)19/h6-12H,5H2,1-4H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
WJTQUDYRBAUIRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
418.164105

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
418.44518

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=C(C=C2)OC)C(=NNC(=O)C3=CC(=NC4=C3C=C(C=C4)OC)C)C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=C(C=C2)OC)C(=NNC(=O)C3=CC(=NC4=C3C=C(C=C4)OC)C)C1=O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.164105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
14  17  8
15  16  8
16  17  8
19  20  8
19  21  8
19  24  8
20  23  8
21  26  8
23  25  8
24  27  8
26  28  8
27  28  8
6  11  1
8  21  8
8  25  8
9  10  8
9  14  8

$$$$