10436340
  -OEChem-05052413272D

 74 78  0     0  0  0  0  0  0999 V2000
    5.6351    3.2068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2820    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    1.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069    3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069    2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069    4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -2.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -2.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -3.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -3.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -1.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -2.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -2.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    0.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4169    2.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7969    4.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2269    3.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4169    4.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 29  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 15  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 14  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 20  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 22  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  2  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 30  1  0  0  0  0
 24 57  1  0  0  0  0
 25 31  2  0  0  0  0
 25 58  1  0  0  0  0
 26 29  1  0  0  0  0
 26 34  2  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 35  2  0  0  0  0
 30 33  2  0  0  0  0
 30 65  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 36  1  0  0  0  0
 34 71  1  0  0  0  0
 35 37  1  0  0  0  0
 35 72  1  0  0  0  0
 36 37  2  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
10436340

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/gABAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix9AAAHAQAAAAADAjBXgQz8fMMEAigAyZiZACCgClhCjAJmDw4ZJiIIOLg2ZGEIAhogALIyCcQgMAOgAAAAAACAQAAAAAAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-N'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-quinolin-1-ium-2-yl]-N'-propyl-propane-1,3-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-N'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-2-quinolin-1-iumyl]-N'-propylpropane-1,3-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-<I>N</I>&apos;-[4-[(<I>E</I>)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-<I>N</I>&apos;-propylpropane-1,3-diamine

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-N'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylpropane-1,3-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-N'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-quinolin-1-ium-2-yl]-N'-propyl-propane-1,3-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[3-[[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-quinolin-1-ium-2-yl]-propyl-amino]propyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
CGNLCCVKSWNSDG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
509.27389337

> <PUBCHEM_MOLECULAR_FORMULA>
C32H37N4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
509.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCCN(C)C)C1=[N+](C2=CC=CC=C2C(=C1)C=C3N(C4=CC=CC=C4S3)C)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCCN(C)C)C1=[N+](C2=CC=CC=C2C(=C1)/C=C/3\N(C4=CC=CC=C4S3)C)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
38.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.27389337

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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  12  8
10  17  8
11  13  8
12  13  8
12  19  8
16  24  8
16  25  8
17  22  8
19  23  8
22  23  8
24  30  8
25  31  8
26  29  8
26  34  8
29  35  8
3  10  8
3  6  8
30  33  8
31  33  8
34  36  8
35  37  8
36  37  8
6  11  8

$$$$