56588636
  -OEChem-05062409252D

 44 47  0     1  0  0  0  0  0999 V2000
    8.0785   -1.4951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691   -3.0921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785   -1.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.4951    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -2.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492   -4.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5491   -4.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052   -0.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    0.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    0.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    1.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    2.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    2.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638   -2.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790   -4.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077   -4.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAACx8AAAHgQAQAAADAzF3gayx5IIFAqkAyRiRHDDibAhOjBImDg+fJgMZuLksZuUMChkwBHo6AeQ0OMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-methoxyphenyl)-1-(2-thienylsulfonyl)-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-3,4-dihydro-2<I>H</I>-1,5-naphthyridine

> <PUBCHEM_IUPAC_NAME>
6-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4-methoxyphenyl)-1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-methoxyphenyl)-1-(2-thienylsulfonyl)-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2O3S2/c1-24-15-8-6-14(7-9-15)16-10-11-18-17(20-16)4-2-12-21(18)26(22,23)19-5-3-13-25-19/h3,5-11,13H,2,4,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZTJWKACXTJRXAQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
386.07588479

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
386.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NC3=C(C=C2)N(CCC3)S(=O)(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NC3=C(C=C2)N(CCC3)S(=O)(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
96.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.07588479

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  12  8
11  13  8
13  16  8
14  16  8
15  18  8
17  19  8
17  20  8
18  21  8
19  23  8
2  15  8
2  22  8
20  24  8
21  22  8
23  25  8
24  25  8
7  12  8
7  14  8

$$$$