16030592
  -OEChem-04232415232D

 51 54  0     0  0  0  0  0  0999 V2000
    8.1282    1.9896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988    0.4951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    4.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1051   -4.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0659    0.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836   -0.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078    1.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5769    1.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    3.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8849   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0769    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4782   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2971   -2.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8794   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6984   -3.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7038   -3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862   -2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996   -4.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    4.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    1.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    0.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    0.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    4.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    2.9780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805   -2.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2438   -1.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1192   -1.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3394   -3.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9028   -2.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0348   -5.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7162   -4.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1644   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 25  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16030592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAACB0AAAHgQYAAAADAyF2AKz1oLABAiuAqVScACSCQJlIhkNiAEGTMiMJjrEvZuEMah00RPI6ceY3MLOKAACAAACAABQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylthio]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-[(6,8-dimethyl-4-oxo-1<I>H</I>-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[5-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-[(6,8-dimethyl-4-oxidanylidene-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-[(4-keto-6,8-dimethyl-1H-quinolin-2-yl)methylthio]-1,3,4-thiadiazol-2-yl]-4-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N4O3S2/c1-12-8-13(2)19-17(9-12)18(27)10-15(23-19)11-30-22-26-25-21(31-22)24-20(28)14-4-6-16(29-3)7-5-14/h4-10H,11H2,1-3H3,(H,23,27)(H,24,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
OMLSPBQMCHRVGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
452.09768286

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C(=C1)C(=O)C=C(N2)CSC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C(=C1)C(=O)C=C(N2)CSC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)OC)C

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.09768286

> <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>
10  11  8
10  12  8
11  15  8
11  17  8
12  16  8
13  18  8
14  15  8
14  16  8
17  18  8
2  22  8
2  24  8
23  26  8
23  27  8
26  29  8
27  30  8
28  29  8
28  30  8
6  10  8
6  13  8
8  22  8
8  9  8
9  24  8

$$$$