24891967
  -OEChem-04182405082D

 54 57  0     0  0  0  0  0  0999 V2000
    7.3991    1.5488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    5.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    2.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7316    0.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0840   -3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    3.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    4.4094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    2.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -1.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    3.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0274    2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0321    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    4.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1063   -1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0852   -1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4388   -3.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050   -4.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924   -5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    5.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    3.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    4.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    1.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    4.6457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1795    2.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385    2.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    1.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    3.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028    0.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330   -1.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8942    1.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7700    1.7682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8125    2.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791   -1.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -2.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3584   -2.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2660   -4.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -4.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5985   -5.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813   -5.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
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  4 23  2  0  0  0  0
  5 31  2  0  0  0  0
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  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24891967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
752

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgB9AAAHgQQAAAADAzl3gazwPPJlAioA6VydACCkCFnEjAJmSG4dNgKYPrA3fGVJYhglgDYyccYiYCeCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-acetylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-acetylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-acetylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5<I>H</I>-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-acetylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-ethanoylphenyl)-2-[[3-(2-methoxyethyl)-4-oxidanylidene-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-acetylphenyl)-2-[[4-keto-3-(2-methoxyethyl)-5H-pyrimid[5,4-b]indol-2-yl]thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N4O4S/c1-14(28)15-7-9-16(10-8-15)24-19(29)13-32-23-26-20-17-5-3-4-6-18(17)25-21(20)22(30)27(23)11-12-31-2/h3-10,25H,11-13H2,1-2H3,(H,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
BWPSVRGVIKDRCR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
450.13617637

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
450.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C(=O)N2CCOC)NC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C(=O)N2CCOC)NC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.13617637

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  14  8
11  12  8
12  13  8
12  17  8
13  18  8
17  20  8
18  21  8
20  21  8
24  26  8
24  27  8
26  29  8
27  30  8
28  29  8
28  30  8
6  14  8
6  16  8
7  10  8
7  13  8
8  11  8
8  16  8

$$$$