70477034
  -OEChem-04252412172D

 54 56  0     0  0  0  0  0  0999 V2000
    2.0000    0.6977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.1070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.5024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1226    2.8159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    2.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.5403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    1.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    1.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    3.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    2.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0226    3.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259    4.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440    3.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3290    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045    1.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2519    2.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.7053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    0.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -2.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -1.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910   -4.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -4.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   -2.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -3.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 19  2  3  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
70477034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADArBXiQywbMMEAikAyRiRACD8KBhDzhI2Dw4ZpgIIKLh05GEIAhggADoyAcQgAAOAAIAAAICAQAABAAABAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[5-chloro-3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]vinyl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[5-chloro-3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[5-chloro-3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-<I>N</I>,<I>N</I>-dimethylaniline

> <PUBCHEM_IUPAC_NAME>
2-[2-[5-chloro-3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[5-chloranyl-3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[5-chloro-2-[2-[2-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27ClN3S/c1-24(2)14-7-15-26-20-16-18(23)11-12-21(20)27-22(26)13-10-17-8-5-6-9-19(17)25(3)4/h5-6,8-13,16H,7,14-15H2,1-4H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
FDJICWGHIUVSLO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
400.1614217

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27ClN3S+

> <PUBCHEM_MOLECULAR_WEIGHT>
401.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=CC=C3N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=CC=C3N(C)C

> <PUBCHEM_CACTVS_TPSA>
38.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.1614217

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
13  19  1
14  18  8
15  18  8
2  10  8
2  11  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  10  8
3  8  8
8  11  8
8  12  8

$$$$