1095474
  -OEChem-05042419362D

 48 51  0     0  0  0  0  0  0999 V2000
    5.5321   -0.5173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    3.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    4.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.9001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    4.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    4.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -2.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 41  1  0  0  0  0
  6 19  2  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1095474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACxQAAAHgQQAAAADAjF2ASxwIPAAAioAiVSdACCEAFhAhAJiAEIZMiIIDLAlZGEIAhghgDIyEcYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]sulfanyl-5-phenyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thio]-5-phenyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-amino-2-[2-(3,4-dihydro-2<I>H</I>-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-1<I>H</I>-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
6-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxidanylidene-ethyl]sulfanyl-5-phenyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]thio]-5-phenyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N4O2S/c22-19-18(15-8-2-1-3-9-15)20(27)24-21(23-19)28-13-17(26)25-12-6-10-14-7-4-5-11-16(14)25/h1-5,7-9,11H,6,10,12-13H2,(H3,22,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LYMKQCNXGOGUTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
392.13069707

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NC(=O)C(=C(N3)N)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NC(=O)C(=C(N3)N)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.13069707

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
12  15  8
13  16  8
15  17  8
16  17  8
20  21  8
20  23  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  19  8
5  21  8
6  19  8
6  23  8

$$$$