59989084
  -OEChem-05042415402D

 61 64  0     1  0  0  0  0  0999 V2000
    4.6783    4.2018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    2.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003   -1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5264   -2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5264   -1.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6513   -2.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739   -3.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -3.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   -2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -3.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -4.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -4.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -4.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 25  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59989084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAGAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADQzh3gYyz7MIFAisAyTyTACD+KBhKjhImD0+bJgMJrLksZuOMChkwBHI6Ae0wIAOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]butanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]butanoate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]butyric acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N2O3S/c1-2-29-24(28)8-5-16-27(18-20-9-10-20)17-15-19-11-13-21(14-12-19)30-25-26-22-6-3-4-7-23(22)31-25/h3-4,6-7,11-14,20H,2,5,8-10,15-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MMEFFRGZDFLOAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
438.19771400

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCCN(CCC1=CC=C(C=C1)OC2=NC3=CC=CC=C3S2)CC4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCCN(CCC1=CC=C(C=C1)OC2=NC3=CC=CC=C3S2)CC4CC4

> <PUBCHEM_CACTVS_TPSA>
79.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.19771400

> <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  25  8
1  26  8
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
6  25  8
6  27  8

$$$$