54677080
  -OEChem-04252411142D

 48 50  0     0  0  0  0  0  0999 V2000
    9.0437    0.7853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347    2.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    1.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6196    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    1.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -3.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -3.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3294    1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1859    3.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8717    3.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    3.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 43  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAgQAAAAAAAAACBgAAAHgQQCAAADQzF1gSjkRPIEgisAwVydACA8KlhKjkBCBUYIEiIBAooyQAEUAAMhwKIkSOQwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-isobutyl-N-(4-methylthiazol-2-yl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-(2-methylpropyl)-N-(4-methyl-2-thiazolyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-(2-methylpropyl)-<I>N</I>-(4-methyl-1,3-thiazol-2-yl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-(2-methylpropyl)-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-methylpropyl)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxidanyl-2-oxidanylidene-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1-isobutyl-2-keto-N-(4-methylthiazol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O3S/c1-10(2)8-21-13-7-5-4-6-12(13)15(22)14(17(21)24)16(23)20-18-19-11(3)9-25-18/h9-10,22H,4-8H2,1-3H3,(H,19,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
YMZKZLDERWRGNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
361.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=N1)NC(=O)C2=C(C3=C(CCCC3)N(C2=O)CC(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=N1)NC(=O)C2=C(C3=C(CCCC3)N(C2=O)CC(C)C)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.14601278

> <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  22  8
1  24  8
10  16  8
16  18  8
17  18  8
23  24  8
5  17  8
5  8  8
7  22  8
7  23  8
8  10  8

$$$$