4037070
  -OEChem-06181300422D

 58 61  0     1  0  0  0  0  0999 V2000
    4.6783    0.1033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.5675    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -1.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -3.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    0.4745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519    0.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -3.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -3.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819   -2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 30  1  0  0  0  0
  2 58  1  0  0  0  0
  3 30  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 18  2  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  3  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 13 38  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 30  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 31  1  0  0  0  0
 27 53  1  0  0  0  0
 28 32  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4037070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQACAAADAjB3gQyybMIEgisAyTyTACD8KBhCjhImD04ZJgIILLgkZGEYAhkgADoyAeYkQIOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[benzyl(ethyl)amino]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl-(phenylmethyl)amino]phenyl]-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[benzyl(ethyl)amino]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl-(phenylmethyl)amino]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[benzyl(ethyl)amino]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26N2O2S/c1-2-29(19-21-8-4-3-5-9-21)23-15-12-20(13-16-23)18-22(14-17-26(30)31)27-28-24-10-6-7-11-25(24)32-27/h3-13,15-16,18H,2,14,17,19H2,1H3,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
OGHMSAWRFLWPDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
442.171499

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
442.57254

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.171499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1  18  8
1  23  8
10  16  8
10  17  8
11  21  8
11  22  8
12  16  8
13  17  8
21  25  8
22  26  8
23  24  8
23  27  8
24  28  8
25  29  8
26  29  8
27  31  8
28  32  8
31  32  8
5  18  8
5  24  8
7  12  8
7  13  8
9  15  1

$$$$