2362078
  -OEChem-05132405462D

 48 51  0     0  0  0  0  0  0999 V2000
   10.0232   -0.6534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304   -4.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -0.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6684   -1.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3768   -2.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    4.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6895   -1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347   -1.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0220   -2.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3136   -1.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0431   -3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    3.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    4.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -0.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    2.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    2.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    4.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    4.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    3.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    1.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052   -0.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -1.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743   -1.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8623   -0.6061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4351   -3.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4402   -2.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9206   -1.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1871   -1.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 22  2  0  0  0  0
  3 28  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  5 41  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 44  1  0  0  0  0
  7 24  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  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 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2362078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgB/AAAHgQQAAAADAjF3gSzwPPMEAioAyVydACCkCFhAjAJ2CA4ZNgIIOLAmZGEIAhglADIyUcQgMAOgACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(9-ethylcarbazol-3-yl)-2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(9-ethyl-3-carbazolyl)-2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(9-ethylcarbazol-3-yl)-2-[(6-methyl-4-oxo-1<I>H</I>-pyrimidin-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(9-ethylcarbazol-3-yl)-2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(9-ethylcarbazol-3-yl)-2-[(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(9-ethylcarbazol-3-yl)-2-[(4-keto-6-methyl-1H-pyrimidin-2-yl)thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N4O2S/c1-3-25-17-7-5-4-6-15(17)16-11-14(8-9-18(16)25)23-20(27)12-28-21-22-13(2)10-19(26)24-21/h4-11H,3,12H2,1-2H3,(H,23,27)(H,22,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
PYAFHSLBGNIFCB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
392.13069707

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CSC3=NC(=O)C=C(N3)C)C4=CC=CC=C41

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CSC3=NC(=O)C=C(N3)C)C4=CC=CC=C41

> <PUBCHEM_CACTVS_TPSA>
101

> <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>
10  11  8
10  15  8
11  16  8
13  17  8
14  18  8
15  20  8
16  21  8
17  18  8
20  21  8
25  26  8
26  28  8
4  10  8
4  8  8
6  24  8
6  25  8
7  24  8
7  28  8
8  14  8
8  9  8
9  11  8
9  13  8

$$$$