12002485
  -OEChem-05142405182D

 61 64  0     0  0  0  0  0  0999 V2000
    5.5443    0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7896   -2.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7896    2.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4784   -1.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4784    1.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358   -0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236   -1.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    1.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7841   -2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7841    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7352   -2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7352    2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8851   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8851    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7252   -0.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022   -0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0073    1.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3220   -1.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3385   -1.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8373    2.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3385    1.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4931   -2.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7193   -1.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1827    2.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7193    1.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6920   -2.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4252   -1.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2925    2.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4252    1.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3158   -0.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2786   -0.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4599    0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2786    0.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
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 17 43  1  0  0  0  0
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 19 22  1  0  0  0  0
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 21 48  1  0  0  0  0
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 25 52  1  0  0  0  0
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 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 57  1  0  0  0  0
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 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12002485

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAjh3gYywbMIFAikAyRiRACD8KBhCjhImDw4ZJgLIKLgkZGHIAhggAD6yAcQgAAOCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

> <PUBCHEM_IUPAC_CAS_NAME>
13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

> <PUBCHEM_IUPAC_NAME_MARKUP>
13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

> <PUBCHEM_IUPAC_NAME>
13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N2O4S/c1-19-2-7-22-23(18-19)31-24(25-22)20-3-5-21(6-4-20)26-8-10-27-12-14-29-16-17-30-15-13-28-11-9-26/h2-7,18H,8-17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WDGFETVKBVOGLP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
442.19262862

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
442.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4CCOCCOCCOCCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4CCOCCOCCOCCOCC4

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.19262862

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  20  8
1  23  8
10  13  8
10  14  8
13  16  8
14  17  8
15  16  8
15  17  8
23  24  8
23  27  8
24  29  8
27  28  8
28  30  8
29  30  8
7  20  8
7  24  8

$$$$