68418946
  -OEChem-05062416442D

 48 50  0     1  0  0  0  0  0999 V2000
    4.8922    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    3.1333    5.4495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    3.9107    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.1584    6.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    4.3253    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3388    3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183    3.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    4.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    3.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380    4.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    6.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    3.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314    6.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    4.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294    7.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    5.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828    6.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    7.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    5.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564    7.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8361    6.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    2.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525    3.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    2.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    2.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    3.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440    4.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068    5.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    6.5045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    2.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    5.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    2.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    7.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    4.9406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898    8.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049    5.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0483    7.6952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6412    8.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    8.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802    5.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2563    5.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2920    6.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  3  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
68418946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAgAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHAQAAAAADQjBXgQywbMMEAikAyRiRACD8KBhCjhI2Dw4ZJgIIKLgkZGEIAhggADoyAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-4-[(3-methyl-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)methyl]aniline;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-4-[(3-methyl-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)methyl]aniline;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-4-[(3-methyl-2,3-dihydro-1<I>H</I>-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)methyl]aniline;iodide

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-4-[(3-methyl-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)methyl]aniline;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-4-[(3-methyl-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)methyl]aniline;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[4-[(3-methyl-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)methyl]phenyl]amine;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N2S.HI/c1-15-12-13-23-19-6-4-5-7-20(19)24-21(23)18(15)14-16-8-10-17(11-9-16)22(2)3;/h4-11,14-15H,12-13H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
KGUIGJYIKRJYQK-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
462.06267

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23IN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
462.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC[N+]2=C(C1=CC3=CC=C(C=C3)N(C)C)SC4=CC=CC=C42.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC[N+]2=C(C1=CC3=CC=C(C=C3)N(C)C)SC4=CC=CC=C42.[I-]

> <PUBCHEM_CACTVS_TPSA>
35.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.06267

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  14  8
12  16  8
14  17  8
15  19  8
15  20  8
16  18  8
17  18  8
19  22  8
2  12  8
2  9  8
20  23  8
21  22  8
21  23  8
3  10  8
3  9  8
5  11  3
8  13  1

$$$$