56642899
  -OEChem-05132414302D

 44 47  0     0  0  0  0  0  0999 V2000
   13.3136   -1.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304   -3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3359    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    3.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780    0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -0.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6895   -0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3768   -1.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6684   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347   -1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0431   -2.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0220   -2.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    0.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    3.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    0.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    3.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    4.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    4.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    4.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    2.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052   -0.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8504   -0.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7699   -1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8623   -0.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4351   -2.8718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7267   -1.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1435   -4.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 43  1  0  0  0  0
  2 26  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 26  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 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642899

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB/AAAHgAYCAAADAzBngQyxvNuEgCoAzVzVACSgCAlIiAa2CE+bNgIJ/LClZOEcQhlyBXI2Ye66NSOiAADCAACAAAQAAYQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dihydroxy-N-[(E)-(9-methylcarbazol-3-yl)methyleneamino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dihydroxy-N-[(E)-(9-methyl-3-carbazolyl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dihydroxy-<I>N</I>-[(<I>E</I>)-(9-methylcarbazol-3-yl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME>
3,5-dihydroxy-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-3,5-bis(oxidanyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dihydroxy-N-[(E)-(9-methylcarbazol-3-yl)methyleneamino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N3O3/c1-24-19-5-3-2-4-17(19)18-8-13(6-7-20(18)24)12-22-23-21(27)14-9-15(25)11-16(26)10-14/h2-12,25-26H,1H3,(H,23,27)/b22-12+

> <PUBCHEM_IUPAC_INCHIKEY>
NWKHKACZHWUEOR-WSDLNYQXSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
359.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=C(C=C2)C=NNC(=O)C3=CC(=CC(=C3)O)O)C4=CC=CC=C41

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=C(C=C2)/C=N/NC(=O)C3=CC(=CC(=C3)O)O)C4=CC=CC=C41

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.12699141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  8
11  16  8
12  17  8
13  18  8
14  19  8
16  17  8
18  19  8
21  23  8
21  24  8
23  26  8
24  25  8
25  27  8
26  27  8
4  10  8
4  8  8
7  11  8
7  8  8
7  9  8
8  12  8
9  10  8
9  13  8

$$$$