70510185
  -OEChem-04192403472D

 50 53  0     0  0  0  0  0  0999 V2000
    2.6720   -0.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    3.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612   -2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    1.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767   -0.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -1.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826   -2.9652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    2.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7022   -3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822   -4.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    3.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427   -4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3431   -3.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0231   -4.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235    0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615    1.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2522   -0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832    0.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    1.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    2.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    1.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -2.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743   -4.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341    3.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    3.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -1.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -5.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    4.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    5.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    4.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9510   -3.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326   -5.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 22  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  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 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  2  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
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70510185

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFgB/AAAHgAAAAAADAzhngY/zvMMFACoA7b3bACCiCE3IiAJ2CG+bNgMJvLE/buGMShkwBHI6Ye82fOegEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[7-methoxy-1-(pyridine-2-carbonyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[7-methoxy-1-[oxo(2-pyridinyl)methyl]-3,4-dihydropyrimido[1,6-a]indol-5-yl]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[7-methoxy-1-(pyridine-2-carbonyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[7-methoxy-1-(pyridine-2-carbonyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(7-methoxy-1-pyridin-2-ylcarbonyl-3,4-dihydropyrimido[1,6-a]indol-5-yl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(7-methoxy-1-picolinoyl-3,4-dihydropyrimid[1,6-a]indol-5-yl)acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O4/c1-3-29-20(26)13-16-15-12-14(28-2)7-8-18(15)25-19(16)9-11-24-22(25)21(27)17-6-4-5-10-23-17/h4-8,10,12H,3,9,11,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
INHSNTDEMLLJOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
391.15320616

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
391.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CC1=C2CCN=C(N2C3=C1C=C(C=C3)OC)C(=O)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CC1=C2CCN=C(N2C3=C1C=C(C=C3)OC)C(=O)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
82.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.15320616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
11  16  8
16  18  8
17  19  8
18  19  8
22  23  8
23  26  8
26  29  8
28  29  8
5  10  8
5  8  8
7  22  8
7  28  8
8  9  8
9  11  8

$$$$