3235799
  -OEChem-04262412122D

 39 42  0     0  0  0  0  0  0999 V2000
    4.6783    0.6614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -0.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    0.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028   -2.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847   -3.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.0031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   -2.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093   -3.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998   -3.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -4.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -1.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -2.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -2.7692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3235799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHgQYAAAADAyB3gIz17LIFEiuAyVydAST+KttaDlfmD0nTNmOJ7bktZuNMWh/6RNY6aeYyCCOAAAABAAIEQAAAAAIABAiAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-methoxy-1,3-benzothiazol-2-yl)-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N4O3S/c1-22-11-7-4-3-6-10(11)15-20-21-16(24-15)19-17-18-14-12(23-2)8-5-9-13(14)25-17/h3-9H,1-2H3,(H,18,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
BKUZENLLVMYPPT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
354.07866149

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C(=CC=C1)SC(=N2)NC3=NN=C(O3)C4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C(=CC=C1)SC(=N2)NC3=NN=C(O3)C4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.07866149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  10  8
1  12  8
10  14  8
11  15  8
13  18  8
13  20  8
14  17  8
15  17  8
18  21  8
2  16  8
2  19  8
20  22  8
21  23  8
22  23  8
5  12  8
5  9  8
7  16  8
7  8  8
8  19  8
9  10  8
9  11  8

$$$$