645818
  -OEChem-04202401102D

 36 38  0     0  0  0  0  0  0999 V2000
    9.1007   -0.2222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0788   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386    1.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954    0.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3310   -0.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -2.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -2.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAACBwAAAHgQQAAAADAzF2Aayx4LABAiMAqVWUACDCIAlKBBIiJkPTMgOJjrstZuFMahkxhH46ceaybCeAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-methoxy-4-oxo-N-(2-thienylmethyl)-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
8-methoxy-4-oxo-N-(thiophen-2-ylmethyl)-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-methoxy-4-oxo-<I>N</I>-(thiophen-2-ylmethyl)-1<I>H</I>-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
8-methoxy-4-oxo-N-(thiophen-2-ylmethyl)-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-methoxy-4-oxidanylidene-N-(thiophen-2-ylmethyl)-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-8-methoxy-N-(2-thenyl)-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O3S/c1-21-13-6-2-5-11-14(13)17-9-12(15(11)19)16(20)18-8-10-4-3-7-22-10/h2-7,9H,8H2,1H3,(H,17,19)(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XIIVPABVOIFYAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
314.07251349

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC2=C1NC=C(C2=O)C(=O)NCC3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC2=C1NC=C(C2=O)C(=O)NCC3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
95.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.07251349

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  18  8
1  21  8
11  16  8
13  17  8
16  17  8
18  19  8
19  20  8
20  21  8
5  12  8
5  7  8
7  11  8
7  8  8
8  10  8
8  13  8
9  10  8
9  12  8

$$$$