24892596
  -OEChem-04162410352D

 56 59  0     0  0  0  0  0  0999 V2000
    7.3991    2.1258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    3.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7316    0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924   -4.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    4.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    2.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -0.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1472   -3.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    4.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    4.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    4.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    4.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040    3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527    0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1063   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598   -2.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0852   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4388   -2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515   -1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8134   -4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -5.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    5.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    4.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    4.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    2.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    5.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1795    3.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385    2.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    3.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    1.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028    0.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330   -0.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8942    2.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7700    2.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8125    3.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -2.3418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791   -0.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8519   -3.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3584   -1.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5402   -4.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118   -5.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3069   -6.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0896   -5.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  2  0  0  0  0
  5 32  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 45  1  0  0  0  0
 10 28  1  0  0  0  0
 10 32  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  2  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24892596

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgB9AAAHgQQAAAADAjl3gazwPPJlAioAyVydACCkCFnEjAJmSG4dNgKYPrA3fGVJYhglgDYyUcYiYCeAAAAAAQCAAAAAAAACAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N5O4S/c1-14(29)24-15-6-5-7-16(12-15)25-19(30)13-33-23-27-20-17-8-3-4-9-18(17)26-21(20)22(31)28(23)10-11-32-2/h3-9,12,26H,10-11,13H2,1-2H3,(H,24,29)(H,25,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JGSMLTGOGZYMCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
465.14707541

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC(=CC=C1)NC(=O)CSC2=NC3=C(C(=O)N2CCOC)NC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC(=CC=C1)NC(=O)CSC2=NC3=C(C(=O)N2CCOC)NC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.14707541

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  15  8
12  13  8
13  14  8
13  18  8
14  19  8
18  21  8
19  22  8
21  22  8
25  27  8
25  29  8
27  28  8
28  30  8
29  31  8
30  31  8
6  15  8
6  17  8
7  11  8
7  14  8
8  12  8
8  17  8

$$$$