196986
  -OEChem-05042418102D

 56 57  0     0  0  0  0  0  0999 V2000
    3.9756    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    3.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    9.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    9.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    9.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    9.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    9.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    9.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   10.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    9.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   10.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    6.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    9.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    7.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    6.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    9.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    7.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    3.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601    3.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   10.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   11.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   10.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    8.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9512    8.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242    9.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   10.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   11.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 31  1  0  0  0  0
 12 18  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
196986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHAAAAAAADAiBGAQywIMAAACgAyRiRACCAAAhAgAIiAAYZJgIICLAkZGEIAhggABIyAcQgMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-(dimethylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethyl-aniline;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-(dimethylamino)phenyl]-(4-methylimino-1-cyclohexa-2,5-dienylidene)methyl]-N,N-dimethylaniline;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[4-(dimethylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-<I>N</I>,<I>N</I>-dimethylaniline;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-[[4-(dimethylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[4-(dimethylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethyl-aniline;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[[4-(dimethylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-dimethyl-amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N3.ClH/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5;/h6-17H,1-5H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
JFTBTTPUYRGXDG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
393.1971756

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
393.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=C1.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=C1.Cl

> <PUBCHEM_CACTVS_TPSA>
18.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.1971756

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  17  8
12  18  8
13  15  8
13  17  8
14  16  8
14  18  8
6  11  8
6  9  8
7  10  8
7  12  8
9  15  8

$$$$