58835373
  -OEChem-04262422432D

 42 44  0     0  0  0  0  0  0999 V2000
   14.6279   -1.7990    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58835373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAgAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQwAAAADAjj3gYywbLIFAikAyRiRACD8KBhCjhImLw4ZJgKIKLgkZGHIAhgkAD4yAcQgAAOCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-iodoethoxy)ethyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2-iodoethoxy)ethyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2-iodoethoxy)ethyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

> <PUBCHEM_IUPAC_NAME>
N-[2-(2-iodoethoxy)ethyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(2-iodanylethoxy)ethyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-iodoethoxy)ethyl-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19IN2OS/c1-13-2-7-16-17(12-13)23-18(21-16)14-3-5-15(6-4-14)20-9-11-22-10-8-19/h2-7,12,20H,8-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RMKLNXUUOFXEHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
438.02628

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19IN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
438.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NCCOCCI

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NCCOCCI

> <PUBCHEM_CACTVS_TPSA>
62.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.02628

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  8
12  14  8
13  15  8
17  18  8
18  20  8
19  20  8
2  8  8
2  9  8
5  10  8
5  8  8
6  12  8
6  13  8
7  14  8
7  15  8
9  10  8
9  17  8

$$$$